------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/15/2008 at 12:57:17 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod240.out | INPCRD: 123_1SVT_chainA_apo_prod239.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod240.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod240.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 =235800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 235801.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318132.1798 EKtot = 78309.5576 EPtot = -396441.7375 BOND = 1422.4813 ANGLE = 3728.8358 DIHED = 5403.7571 1-4 NB = 1768.7689 1-4 EEL = 24306.3688 VDWAALS = 51814.7787 EELEC = -484886.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 235802.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318130.4067 EKtot = 77802.9429 EPtot = -395933.3496 BOND = 1422.4623 ANGLE = 3729.4155 DIHED = 5382.6865 1-4 NB = 1782.9603 1-4 EEL = 24283.8012 VDWAALS = 52356.5028 EELEC = -484891.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7431E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 235803.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -318132.4608 EKtot = 77634.8722 EPtot = -395767.3330 BOND = 1390.1632 ANGLE = 3704.6871 DIHED = 5399.7326 1-4 NB = 1784.9463 1-4 EEL = 24379.6478 VDWAALS = 52577.4201 EELEC = -485003.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 235804.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318130.0088 EKtot = 78292.1863 EPtot = -396422.1950 BOND = 1433.5307 ANGLE = 3780.2386 DIHED = 5419.0385 1-4 NB = 1774.5661 1-4 EEL = 24296.3642 VDWAALS = 52219.1309 EELEC = -485345.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 235805.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318131.2588 EKtot = 77933.2617 EPtot = -396064.5205 BOND = 1411.0788 ANGLE = 3756.0222 DIHED = 5374.4066 1-4 NB = 1767.0324 1-4 EEL = 24354.6950 VDWAALS = 52456.8920 EELEC = -485184.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 235806.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318131.9679 EKtot = 78245.4426 EPtot = -396377.4105 BOND = 1366.6470 ANGLE = 3694.4395 DIHED = 5395.0224 1-4 NB = 1786.1481 1-4 EEL = 24331.9013 VDWAALS = 52400.0463 EELEC = -485351.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 235807.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318130.2227 EKtot = 78061.6115 EPtot = -396191.8343 BOND = 1461.4601 ANGLE = 3729.4334 DIHED = 5376.6957 1-4 NB = 1746.8118 1-4 EEL = 24245.4794 VDWAALS = 52368.2681 EELEC = -485119.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 235808.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318130.5839 EKtot = 78027.2401 EPtot = -396157.8240 BOND = 1345.2750 ANGLE = 3794.9652 DIHED = 5371.7767 1-4 NB = 1777.2004 1-4 EEL = 24320.7590 VDWAALS = 52829.1892 EELEC = -485596.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 235809.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318133.0310 EKtot = 78256.7220 EPtot = -396389.7531 BOND = 1422.1229 ANGLE = 3715.6006 DIHED = 5385.9522 1-4 NB = 1797.9828 1-4 EEL = 24373.7782 VDWAALS = 52788.9899 EELEC = -485874.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 235810.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318132.2854 EKtot = 77881.1070 EPtot = -396013.3924 BOND = 1373.8259 ANGLE = 3749.2710 DIHED = 5410.4242 1-4 NB = 1788.2400 1-4 EEL = 24330.8980 VDWAALS = 52511.8762 EELEC = -485177.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 235811.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318132.0280 EKtot = 78396.7234 EPtot = -396528.7515 BOND = 1363.3772 ANGLE = 3638.8621 DIHED = 5376.2117 1-4 NB = 1802.4024 1-4 EEL = 24349.8668 VDWAALS = 52357.3356 EELEC = -485416.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 235812.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318131.7298 EKtot = 78201.3512 EPtot = -396333.0810 BOND = 1400.2703 ANGLE = 3656.7696 DIHED = 5348.4657 1-4 NB = 1823.9019 1-4 EEL = 24322.0274 VDWAALS = 52819.9002 EELEC = -485704.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 235813.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318130.7888 EKtot = 77968.1678 EPtot = -396098.9566 BOND = 1354.1273 ANGLE = 3777.6121 DIHED = 5367.7571 1-4 NB = 1802.1380 1-4 EEL = 24340.0304 VDWAALS = 52432.5508 EELEC = -485173.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 235814.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318130.7166 EKtot = 78092.5433 EPtot = -396223.2599 BOND = 1319.3185 ANGLE = 3789.8370 DIHED = 5348.5423 1-4 NB = 1788.1778 1-4 EEL = 24333.0849 VDWAALS = 52623.5098 EELEC = -485425.7302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 235815.000 TEMP(K) = 299.65 PRESS = 0.0 Etot = -318131.1355 EKtot = 77607.3500 EPtot = -395738.4855 BOND = 1391.0335 ANGLE = 3730.9628 DIHED = 5356.8703 1-4 NB = 1767.0836 1-4 EEL = 24301.6519 VDWAALS = 52371.5330 EELEC = -484657.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 235816.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318130.8519 EKtot = 78077.7293 EPtot = -396208.5812 BOND = 1424.0458 ANGLE = 3740.1418 DIHED = 5374.0940 1-4 NB = 1800.4107 1-4 EEL = 24322.0440 VDWAALS = 52741.0898 EELEC = -485610.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 235817.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318131.5182 EKtot = 78152.7592 EPtot = -396284.2774 BOND = 1391.2049 ANGLE = 3699.9189 DIHED = 5365.9394 1-4 NB = 1776.0604 1-4 EEL = 24347.2503 VDWAALS = 51894.8113 EELEC = -484759.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 235818.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318129.7950 EKtot = 78028.2682 EPtot = -396158.0633 BOND = 1372.8159 ANGLE = 3666.2806 DIHED = 5362.9482 1-4 NB = 1801.0207 1-4 EEL = 24358.6564 VDWAALS = 52172.4372 EELEC = -484892.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 235819.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318130.6479 EKtot = 78078.4921 EPtot = -396209.1400 BOND = 1344.0593 ANGLE = 3723.5778 DIHED = 5380.8190 1-4 NB = 1791.5193 1-4 EEL = 24274.1993 VDWAALS = 52265.1797 EELEC = -484988.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 235820.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318131.4109 EKtot = 78199.0189 EPtot = -396330.4298 BOND = 1424.7543 ANGLE = 3653.2706 DIHED = 5334.5104 1-4 NB = 1812.4625 1-4 EEL = 24370.2276 VDWAALS = 52555.3910 EELEC = -485481.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 235821.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318131.3191 EKtot = 78162.7368 EPtot = -396294.0559 BOND = 1371.6677 ANGLE = 3661.7377 DIHED = 5376.3827 1-4 NB = 1785.6823 1-4 EEL = 24320.9942 VDWAALS = 52476.6090 EELEC = -485287.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 235822.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318132.5581 EKtot = 78200.1911 EPtot = -396332.7492 BOND = 1369.3386 ANGLE = 3702.4217 DIHED = 5422.9381 1-4 NB = 1745.3959 1-4 EEL = 24358.8256 VDWAALS = 52664.5514 EELEC = -485596.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 235823.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318130.3694 EKtot = 78097.8063 EPtot = -396228.1757 BOND = 1385.7531 ANGLE = 3602.1354 DIHED = 5381.9530 1-4 NB = 1808.0478 1-4 EEL = 24420.8790 VDWAALS = 52535.9250 EELEC = -485362.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 235824.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318130.1913 EKtot = 78165.5362 EPtot = -396295.7275 BOND = 1436.7649 ANGLE = 3629.6271 DIHED = 5424.8830 1-4 NB = 1798.7770 1-4 EEL = 24273.6107 VDWAALS = 52827.9524 EELEC = -485687.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 235825.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318128.7044 EKtot = 78151.6445 EPtot = -396280.3489 BOND = 1419.3387 ANGLE = 3733.5204 DIHED = 5374.8174 1-4 NB = 1778.9473 1-4 EEL = 24279.1546 VDWAALS = 52245.5921 EELEC = -485111.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 235826.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.7735 EKtot = 77963.5860 EPtot = -396095.3595 BOND = 1360.1355 ANGLE = 3591.9035 DIHED = 5400.8540 1-4 NB = 1799.8450 1-4 EEL = 24308.0564 VDWAALS = 52277.2971 EELEC = -484833.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 235827.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318131.2381 EKtot = 77948.2720 EPtot = -396079.5100 BOND = 1379.3037 ANGLE = 3627.6150 DIHED = 5365.5051 1-4 NB = 1774.6919 1-4 EEL = 24285.3434 VDWAALS = 51603.7228 EELEC = -484115.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 235828.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318130.3515 EKtot = 78152.7386 EPtot = -396283.0901 BOND = 1355.6078 ANGLE = 3681.6034 DIHED = 5375.2516 1-4 NB = 1782.5084 1-4 EEL = 24336.6726 VDWAALS = 52232.3654 EELEC = -485047.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 235829.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318131.5311 EKtot = 77916.1716 EPtot = -396047.7027 BOND = 1345.8823 ANGLE = 3667.5304 DIHED = 5389.2313 1-4 NB = 1801.9667 1-4 EEL = 24366.5939 VDWAALS = 52324.3049 EELEC = -484943.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 235830.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318131.6168 EKtot = 77791.4853 EPtot = -395923.1021 BOND = 1422.9200 ANGLE = 3665.7364 DIHED = 5373.8469 1-4 NB = 1798.6312 1-4 EEL = 24331.2852 VDWAALS = 52891.8662 EELEC = -485407.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 235831.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318131.1091 EKtot = 77951.8105 EPtot = -396082.9196 BOND = 1395.0064 ANGLE = 3727.9748 DIHED = 5344.3806 1-4 NB = 1786.7637 1-4 EEL = 24349.1023 VDWAALS = 52418.1731 EELEC = -485104.3206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 235832.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318130.0193 EKtot = 78131.4469 EPtot = -396261.4661 BOND = 1426.8846 ANGLE = 3710.8173 DIHED = 5355.4085 1-4 NB = 1771.4633 1-4 EEL = 24321.7256 VDWAALS = 52431.6742 EELEC = -485279.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 235833.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318130.9732 EKtot = 78107.9713 EPtot = -396238.9445 BOND = 1398.9364 ANGLE = 3648.2999 DIHED = 5394.4793 1-4 NB = 1818.1716 1-4 EEL = 24381.4506 VDWAALS = 52275.9124 EELEC = -485156.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 235834.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318131.6925 EKtot = 78123.2628 EPtot = -396254.9553 BOND = 1394.7480 ANGLE = 3580.4463 DIHED = 5373.9049 1-4 NB = 1788.9270 1-4 EEL = 24305.7013 VDWAALS = 52518.5162 EELEC = -485217.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 235835.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318130.1821 EKtot = 77946.4673 EPtot = -396076.6494 BOND = 1381.3044 ANGLE = 3695.4644 DIHED = 5341.0607 1-4 NB = 1809.4915 1-4 EEL = 24346.7484 VDWAALS = 52228.3455 EELEC = -484879.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 235836.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318130.7192 EKtot = 77894.1307 EPtot = -396024.8499 BOND = 1425.0879 ANGLE = 3758.3554 DIHED = 5360.7025 1-4 NB = 1781.3923 1-4 EEL = 24330.1856 VDWAALS = 52193.7769 EELEC = -484874.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 235837.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.6638 EKtot = 78095.0978 EPtot = -396227.7616 BOND = 1366.0821 ANGLE = 3640.9138 DIHED = 5374.9768 1-4 NB = 1788.7824 1-4 EEL = 24283.5876 VDWAALS = 52747.7169 EELEC = -485429.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 235838.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318131.1264 EKtot = 78083.2864 EPtot = -396214.4127 BOND = 1392.0756 ANGLE = 3696.4362 DIHED = 5371.5765 1-4 NB = 1805.0099 1-4 EEL = 24303.3220 VDWAALS = 52251.8551 EELEC = -485034.6880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 235839.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318130.9052 EKtot = 78121.5818 EPtot = -396252.4870 BOND = 1392.0788 ANGLE = 3698.3784 DIHED = 5419.9338 1-4 NB = 1802.7355 1-4 EEL = 24257.6574 VDWAALS = 52085.9552 EELEC = -484909.2261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 235840.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318130.6116 EKtot = 78281.9804 EPtot = -396412.5920 BOND = 1417.0048 ANGLE = 3698.4671 DIHED = 5399.0027 1-4 NB = 1787.5531 1-4 EEL = 24324.6946 VDWAALS = 52525.4976 EELEC = -485564.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 235841.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318130.7174 EKtot = 78302.2428 EPtot = -396432.9602 BOND = 1408.7115 ANGLE = 3714.4826 DIHED = 5402.2650 1-4 NB = 1801.6445 1-4 EEL = 24367.1984 VDWAALS = 52616.3619 EELEC = -485743.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 235842.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318130.2164 EKtot = 77937.0685 EPtot = -396067.2849 BOND = 1385.3230 ANGLE = 3726.6816 DIHED = 5412.3602 1-4 NB = 1800.1843 1-4 EEL = 24364.4652 VDWAALS = 52351.7065 EELEC = -485108.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 235843.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318131.4834 EKtot = 78213.9445 EPtot = -396345.4278 BOND = 1366.8620 ANGLE = 3827.7450 DIHED = 5390.7626 1-4 NB = 1803.3655 1-4 EEL = 24271.4671 VDWAALS = 51848.4321 EELEC = -484854.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 235844.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318131.4953 EKtot = 77933.7506 EPtot = -396065.2459 BOND = 1387.5553 ANGLE = 3776.8352 DIHED = 5329.2605 1-4 NB = 1813.0452 1-4 EEL = 24355.7930 VDWAALS = 52269.2176 EELEC = -484996.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 235845.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318132.4402 EKtot = 78235.9917 EPtot = -396368.4319 BOND = 1379.4033 ANGLE = 3741.8505 DIHED = 5378.7919 1-4 NB = 1819.9523 1-4 EEL = 24319.4333 VDWAALS = 52384.8547 EELEC = -485392.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 235846.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.8456 EKtot = 78262.4710 EPtot = -396395.3166 BOND = 1422.6815 ANGLE = 3679.6310 DIHED = 5390.6880 1-4 NB = 1773.5812 1-4 EEL = 24302.9137 VDWAALS = 52263.8127 EELEC = -485228.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 235847.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318131.4583 EKtot = 78051.6356 EPtot = -396183.0939 BOND = 1395.8182 ANGLE = 3797.3574 DIHED = 5398.7266 1-4 NB = 1773.8514 1-4 EEL = 24316.2486 VDWAALS = 52672.3795 EELEC = -485537.4756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 235848.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318131.7455 EKtot = 78222.1152 EPtot = -396353.8607 BOND = 1410.0321 ANGLE = 3779.9880 DIHED = 5371.2102 1-4 NB = 1785.6148 1-4 EEL = 24331.5960 VDWAALS = 52689.8464 EELEC = -485722.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 235849.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318131.3158 EKtot = 78287.5345 EPtot = -396418.8503 BOND = 1410.4070 ANGLE = 3700.0857 DIHED = 5398.8744 1-4 NB = 1778.5573 1-4 EEL = 24329.6524 VDWAALS = 52051.7168 EELEC = -485088.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 235850.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318131.1824 EKtot = 78222.7224 EPtot = -396353.9048 BOND = 1354.9666 ANGLE = 3768.6671 DIHED = 5390.8965 1-4 NB = 1799.3108 1-4 EEL = 24328.5711 VDWAALS = 52773.0766 EELEC = -485769.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 235851.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318132.7860 EKtot = 78132.5407 EPtot = -396265.3267 BOND = 1369.5220 ANGLE = 3747.5858 DIHED = 5373.2137 1-4 NB = 1792.1060 1-4 EEL = 24407.8007 VDWAALS = 52493.4720 EELEC = -485449.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 235852.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318131.3611 EKtot = 78038.0940 EPtot = -396169.4551 BOND = 1416.0845 ANGLE = 3723.7635 DIHED = 5397.2409 1-4 NB = 1819.1645 1-4 EEL = 24354.2020 VDWAALS = 51995.9403 EELEC = -484875.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 235853.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318133.5836 EKtot = 78361.9413 EPtot = -396495.5250 BOND = 1391.5626 ANGLE = 3636.6967 DIHED = 5405.5886 1-4 NB = 1773.9658 1-4 EEL = 24324.8782 VDWAALS = 52584.8234 EELEC = -485613.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 235854.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318131.3225 EKtot = 77970.4228 EPtot = -396101.7453 BOND = 1386.6559 ANGLE = 3662.5437 DIHED = 5355.9083 1-4 NB = 1759.5716 1-4 EEL = 24299.4629 VDWAALS = 52630.2679 EELEC = -485196.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 235855.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318132.3714 EKtot = 77790.3221 EPtot = -395922.6935 BOND = 1382.2785 ANGLE = 3761.3137 DIHED = 5385.0210 1-4 NB = 1769.3624 1-4 EEL = 24295.3254 VDWAALS = 52575.4130 EELEC = -485091.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 235856.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318132.5066 EKtot = 78319.4768 EPtot = -396451.9834 BOND = 1340.8360 ANGLE = 3665.2018 DIHED = 5342.6994 1-4 NB = 1787.6712 1-4 EEL = 24351.0299 VDWAALS = 52457.6276 EELEC = -485397.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 235857.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318131.8226 EKtot = 78089.0567 EPtot = -396220.8793 BOND = 1404.8109 ANGLE = 3721.1760 DIHED = 5397.1743 1-4 NB = 1771.9404 1-4 EEL = 24368.4964 VDWAALS = 52678.9673 EELEC = -485563.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 235858.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318132.3754 EKtot = 78357.8282 EPtot = -396490.2036 BOND = 1383.3469 ANGLE = 3705.9143 DIHED = 5351.0565 1-4 NB = 1802.1572 1-4 EEL = 24316.2859 VDWAALS = 52353.2677 EELEC = -485402.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 235859.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318131.7254 EKtot = 78214.6328 EPtot = -396346.3583 BOND = 1398.3407 ANGLE = 3678.2303 DIHED = 5364.3290 1-4 NB = 1787.2210 1-4 EEL = 24388.9480 VDWAALS = 52683.3226 EELEC = -485646.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 235860.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.7406 EKtot = 78106.1648 EPtot = -396237.9053 BOND = 1391.5472 ANGLE = 3706.9881 DIHED = 5427.8914 1-4 NB = 1776.2661 1-4 EEL = 24313.7843 VDWAALS = 52538.9701 EELEC = -485393.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 235861.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318131.3783 EKtot = 78384.9360 EPtot = -396516.3143 BOND = 1377.1139 ANGLE = 3666.2745 DIHED = 5404.7972 1-4 NB = 1785.0504 1-4 EEL = 24400.9418 VDWAALS = 52148.9596 EELEC = -485299.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 235862.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318130.9614 EKtot = 78181.4598 EPtot = -396312.4213 BOND = 1423.8092 ANGLE = 3762.8714 DIHED = 5350.5455 1-4 NB = 1775.4801 1-4 EEL = 24296.1868 VDWAALS = 52442.5918 EELEC = -485363.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 235863.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318130.5559 EKtot = 77908.4198 EPtot = -396038.9757 BOND = 1462.9948 ANGLE = 3666.1498 DIHED = 5399.1822 1-4 NB = 1772.6066 1-4 EEL = 24364.0191 VDWAALS = 52404.4750 EELEC = -485108.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 235864.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318131.5906 EKtot = 78086.4646 EPtot = -396218.0552 BOND = 1392.7202 ANGLE = 3703.9922 DIHED = 5414.6647 1-4 NB = 1797.6908 1-4 EEL = 24296.0010 VDWAALS = 52596.4640 EELEC = -485419.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 235865.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318133.6180 EKtot = 78077.9960 EPtot = -396211.6140 BOND = 1393.7285 ANGLE = 3727.2622 DIHED = 5356.4600 1-4 NB = 1793.9579 1-4 EEL = 24262.3001 VDWAALS = 52605.6238 EELEC = -485350.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 235866.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318130.4526 EKtot = 78027.0094 EPtot = -396157.4620 BOND = 1398.5649 ANGLE = 3691.2536 DIHED = 5341.3467 1-4 NB = 1769.6166 1-4 EEL = 24403.5339 VDWAALS = 52614.8334 EELEC = -485376.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 235867.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318130.6667 EKtot = 78141.9414 EPtot = -396272.6082 BOND = 1344.6316 ANGLE = 3703.2847 DIHED = 5358.3319 1-4 NB = 1761.7523 1-4 EEL = 24329.1269 VDWAALS = 52453.0020 EELEC = -485222.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 235868.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318132.2731 EKtot = 78361.1273 EPtot = -396493.4004 BOND = 1399.3763 ANGLE = 3647.1789 DIHED = 5376.2228 1-4 NB = 1783.2641 1-4 EEL = 24360.5717 VDWAALS = 52779.3848 EELEC = -485839.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 235869.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318131.6954 EKtot = 78009.7395 EPtot = -396141.4349 BOND = 1372.7342 ANGLE = 3706.4217 DIHED = 5410.9600 1-4 NB = 1792.9854 1-4 EEL = 24294.2142 VDWAALS = 52260.6760 EELEC = -484979.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 235870.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318132.2152 EKtot = 78164.7493 EPtot = -396296.9645 BOND = 1401.1591 ANGLE = 3747.0323 DIHED = 5369.3899 1-4 NB = 1772.0422 1-4 EEL = 24334.1766 VDWAALS = 52957.8156 EELEC = -485878.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 235871.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318131.6047 EKtot = 78111.7668 EPtot = -396243.3716 BOND = 1386.4250 ANGLE = 3706.2519 DIHED = 5376.5520 1-4 NB = 1790.2064 1-4 EEL = 24353.9592 VDWAALS = 52870.7274 EELEC = -485727.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 235872.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318130.9375 EKtot = 77955.0913 EPtot = -396086.0288 BOND = 1391.9795 ANGLE = 3801.7093 DIHED = 5360.6904 1-4 NB = 1789.1226 1-4 EEL = 24438.2246 VDWAALS = 51923.6017 EELEC = -484791.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 235873.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318131.5283 EKtot = 78063.5267 EPtot = -396195.0550 BOND = 1370.4663 ANGLE = 3796.0760 DIHED = 5374.2553 1-4 NB = 1810.4350 1-4 EEL = 24425.0759 VDWAALS = 52542.6025 EELEC = -485513.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 235874.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318131.5457 EKtot = 78240.2091 EPtot = -396371.7548 BOND = 1407.7684 ANGLE = 3670.3922 DIHED = 5437.3393 1-4 NB = 1755.4564 1-4 EEL = 24352.2622 VDWAALS = 52681.8032 EELEC = -485676.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 235875.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318130.7044 EKtot = 78192.3781 EPtot = -396323.0825 BOND = 1369.8078 ANGLE = 3749.3761 DIHED = 5410.9121 1-4 NB = 1802.4494 1-4 EEL = 24302.8182 VDWAALS = 52593.4332 EELEC = -485551.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 235876.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318132.0442 EKtot = 77907.0203 EPtot = -396039.0646 BOND = 1363.5118 ANGLE = 3751.6212 DIHED = 5370.6089 1-4 NB = 1808.2883 1-4 EEL = 24309.7508 VDWAALS = 52401.9834 EELEC = -485044.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 235877.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318130.4154 EKtot = 78316.8369 EPtot = -396447.2523 BOND = 1379.1728 ANGLE = 3809.8182 DIHED = 5394.1666 1-4 NB = 1769.4844 1-4 EEL = 24291.6627 VDWAALS = 52435.7914 EELEC = -485527.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 235878.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318130.6380 EKtot = 78055.1595 EPtot = -396185.7975 BOND = 1367.0920 ANGLE = 3756.7898 DIHED = 5344.4679 1-4 NB = 1782.2132 1-4 EEL = 24386.9141 VDWAALS = 52476.9473 EELEC = -485300.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 235879.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318131.2071 EKtot = 78094.0934 EPtot = -396225.3005 BOND = 1341.2564 ANGLE = 3679.6537 DIHED = 5382.7518 1-4 NB = 1808.1189 1-4 EEL = 24355.3500 VDWAALS = 52600.4364 EELEC = -485392.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 235880.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318131.2339 EKtot = 78415.9425 EPtot = -396547.1764 BOND = 1391.2783 ANGLE = 3655.6968 DIHED = 5380.0991 1-4 NB = 1792.6729 1-4 EEL = 24337.8144 VDWAALS = 52465.1469 EELEC = -485569.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 235881.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318132.3321 EKtot = 78411.2841 EPtot = -396543.6162 BOND = 1403.2056 ANGLE = 3733.9723 DIHED = 5384.1802 1-4 NB = 1766.4660 1-4 EEL = 24335.8369 VDWAALS = 52443.5562 EELEC = -485610.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 235882.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318131.8056 EKtot = 78330.4528 EPtot = -396462.2584 BOND = 1375.8914 ANGLE = 3718.1615 DIHED = 5383.3811 1-4 NB = 1809.6519 1-4 EEL = 24386.5941 VDWAALS = 52289.5620 EELEC = -485425.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 235883.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318131.6473 EKtot = 77979.1088 EPtot = -396110.7561 BOND = 1363.6091 ANGLE = 3810.3782 DIHED = 5387.6150 1-4 NB = 1777.8839 1-4 EEL = 24365.0365 VDWAALS = 52319.7273 EELEC = -485135.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 235884.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318132.2007 EKtot = 78524.1346 EPtot = -396656.3352 BOND = 1404.0056 ANGLE = 3683.9412 DIHED = 5393.1800 1-4 NB = 1790.6630 1-4 EEL = 24386.9113 VDWAALS = 52817.2858 EELEC = -486132.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 235885.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318130.4486 EKtot = 78044.1344 EPtot = -396174.5830 BOND = 1373.2507 ANGLE = 3783.3586 DIHED = 5372.8862 1-4 NB = 1810.1766 1-4 EEL = 24334.9907 VDWAALS = 52318.3648 EELEC = -485167.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 235886.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318130.6065 EKtot = 78228.1480 EPtot = -396358.7545 BOND = 1382.6652 ANGLE = 3732.3994 DIHED = 5367.5003 1-4 NB = 1779.5782 1-4 EEL = 24369.6468 VDWAALS = 52451.5947 EELEC = -485442.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 235887.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.8273 EKtot = 78218.0187 EPtot = -396349.8461 BOND = 1369.9222 ANGLE = 3696.7872 DIHED = 5395.5420 1-4 NB = 1806.8498 1-4 EEL = 24354.8477 VDWAALS = 52319.6124 EELEC = -485293.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 235888.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318131.1693 EKtot = 78039.6994 EPtot = -396170.8687 BOND = 1367.2381 ANGLE = 3715.1192 DIHED = 5388.6031 1-4 NB = 1785.9064 1-4 EEL = 24397.1186 VDWAALS = 52163.6803 EELEC = -484988.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 235889.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318131.6064 EKtot = 78036.7092 EPtot = -396168.3156 BOND = 1409.1195 ANGLE = 3670.8509 DIHED = 5355.3018 1-4 NB = 1783.9494 1-4 EEL = 24302.0206 VDWAALS = 52764.1137 EELEC = -485453.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 235890.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318131.5478 EKtot = 78008.5519 EPtot = -396140.0997 BOND = 1365.1192 ANGLE = 3654.8155 DIHED = 5390.3215 1-4 NB = 1797.7103 1-4 EEL = 24329.1071 VDWAALS = 52054.6610 EELEC = -484731.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 235891.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318130.8885 EKtot = 78158.9945 EPtot = -396289.8829 BOND = 1396.7106 ANGLE = 3699.0768 DIHED = 5333.9624 1-4 NB = 1795.4035 1-4 EEL = 24377.4949 VDWAALS = 52477.2128 EELEC = -485369.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 235892.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318130.5832 EKtot = 78044.8573 EPtot = -396175.4405 BOND = 1413.6900 ANGLE = 3729.5047 DIHED = 5342.8005 1-4 NB = 1811.5982 1-4 EEL = 24366.8924 VDWAALS = 52307.4119 EELEC = -485147.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 235893.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318130.8061 EKtot = 78105.8137 EPtot = -396236.6198 BOND = 1402.9572 ANGLE = 3719.5979 DIHED = 5424.0469 1-4 NB = 1764.4922 1-4 EEL = 24352.1864 VDWAALS = 52725.9297 EELEC = -485625.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 235894.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318132.4066 EKtot = 77886.7988 EPtot = -396019.2054 BOND = 1399.5605 ANGLE = 3622.9553 DIHED = 5406.3567 1-4 NB = 1786.8992 1-4 EEL = 24315.5978 VDWAALS = 52685.1792 EELEC = -485235.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 235895.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318131.4243 EKtot = 78003.6936 EPtot = -396135.1179 BOND = 1408.4688 ANGLE = 3645.1353 DIHED = 5360.2059 1-4 NB = 1806.4972 1-4 EEL = 24371.7755 VDWAALS = 52258.3111 EELEC = -484985.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 235896.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318130.8356 EKtot = 78260.3907 EPtot = -396391.2264 BOND = 1375.7490 ANGLE = 3686.7962 DIHED = 5452.1656 1-4 NB = 1779.8402 1-4 EEL = 24379.6435 VDWAALS = 52462.7585 EELEC = -485528.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 235897.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318132.5328 EKtot = 78191.1733 EPtot = -396323.7060 BOND = 1370.5609 ANGLE = 3661.5475 DIHED = 5377.6505 1-4 NB = 1793.0012 1-4 EEL = 24303.7594 VDWAALS = 52465.2005 EELEC = -485295.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 235898.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318131.4666 EKtot = 78280.6640 EPtot = -396412.1306 BOND = 1380.2536 ANGLE = 3670.0449 DIHED = 5360.0913 1-4 NB = 1804.9139 1-4 EEL = 24370.4150 VDWAALS = 52514.2475 EELEC = -485512.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 235899.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318131.3049 EKtot = 78441.4610 EPtot = -396572.7659 BOND = 1402.4567 ANGLE = 3707.4624 DIHED = 5368.6568 1-4 NB = 1792.4013 1-4 EEL = 24296.4905 VDWAALS = 52441.1770 EELEC = -485581.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 235900.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318130.6265 EKtot = 77844.4267 EPtot = -395975.0532 BOND = 1397.8920 ANGLE = 3750.2555 DIHED = 5408.7738 1-4 NB = 1781.8669 1-4 EEL = 24336.3818 VDWAALS = 51931.4676 EELEC = -484581.6908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 235901.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318131.3591 EKtot = 77852.3765 EPtot = -395983.7356 BOND = 1382.3943 ANGLE = 3735.1803 DIHED = 5371.7274 1-4 NB = 1793.3250 1-4 EEL = 24339.8011 VDWAALS = 52490.0350 EELEC = -485096.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 235902.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318130.8437 EKtot = 77877.5751 EPtot = -396008.4188 BOND = 1437.6041 ANGLE = 3706.1196 DIHED = 5407.8363 1-4 NB = 1778.9595 1-4 EEL = 24315.7150 VDWAALS = 52114.8702 EELEC = -484769.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 235903.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318132.4987 EKtot = 77915.5848 EPtot = -396048.0835 BOND = 1413.1677 ANGLE = 3689.3237 DIHED = 5436.7883 1-4 NB = 1775.8858 1-4 EEL = 24357.4069 VDWAALS = 52160.1810 EELEC = -484880.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 235904.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318131.3282 EKtot = 78059.3014 EPtot = -396190.6296 BOND = 1391.0401 ANGLE = 3706.5686 DIHED = 5356.3051 1-4 NB = 1808.0438 1-4 EEL = 24359.6461 VDWAALS = 52518.2577 EELEC = -485330.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 235905.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318130.4903 EKtot = 77867.1615 EPtot = -395997.6517 BOND = 1335.0297 ANGLE = 3718.7712 DIHED = 5393.7340 1-4 NB = 1822.0372 1-4 EEL = 24373.8899 VDWAALS = 52242.4394 EELEC = -484883.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 235906.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318131.2360 EKtot = 77946.6397 EPtot = -396077.8757 BOND = 1377.4394 ANGLE = 3732.9177 DIHED = 5392.3067 1-4 NB = 1798.9283 1-4 EEL = 24363.1442 VDWAALS = 52293.3472 EELEC = -485035.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 235907.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.6296 EKtot = 78143.4954 EPtot = -396275.1250 BOND = 1398.0101 ANGLE = 3647.2308 DIHED = 5375.0483 1-4 NB = 1815.9225 1-4 EEL = 24355.0493 VDWAALS = 52947.1826 EELEC = -485813.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 235908.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318131.4588 EKtot = 78127.9007 EPtot = -396259.3595 BOND = 1386.0815 ANGLE = 3710.8305 DIHED = 5386.1088 1-4 NB = 1791.3755 1-4 EEL = 24355.5809 VDWAALS = 52810.9909 EELEC = -485700.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 235909.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318130.4611 EKtot = 78221.1197 EPtot = -396351.5808 BOND = 1418.4648 ANGLE = 3767.1785 DIHED = 5372.7032 1-4 NB = 1756.0894 1-4 EEL = 24301.1789 VDWAALS = 52518.9088 EELEC = -485486.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 235910.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318132.5601 EKtot = 78427.5674 EPtot = -396560.1275 BOND = 1395.7967 ANGLE = 3668.8855 DIHED = 5365.2193 1-4 NB = 1781.9505 1-4 EEL = 24359.2958 VDWAALS = 52552.0375 EELEC = -485683.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 235911.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318130.3221 EKtot = 77869.2019 EPtot = -395999.5240 BOND = 1378.6537 ANGLE = 3782.1374 DIHED = 5360.9469 1-4 NB = 1789.3040 1-4 EEL = 24317.7285 VDWAALS = 51857.8214 EELEC = -484486.1158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 235912.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.3871 EKtot = 78166.2309 EPtot = -396297.6180 BOND = 1386.9550 ANGLE = 3715.6559 DIHED = 5347.2098 1-4 NB = 1767.1813 1-4 EEL = 24302.2922 VDWAALS = 52190.5487 EELEC = -485007.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 235913.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318131.4710 EKtot = 78148.0931 EPtot = -396279.5641 BOND = 1357.6690 ANGLE = 3696.0526 DIHED = 5356.9553 1-4 NB = 1809.4539 1-4 EEL = 24397.9733 VDWAALS = 52327.3946 EELEC = -485225.0629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 235914.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318130.7875 EKtot = 78012.3441 EPtot = -396143.1316 BOND = 1427.1926 ANGLE = 3713.5576 DIHED = 5389.8122 1-4 NB = 1812.3499 1-4 EEL = 24295.4358 VDWAALS = 52701.7122 EELEC = -485483.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 235915.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318132.1561 EKtot = 78345.1530 EPtot = -396477.3091 BOND = 1408.9789 ANGLE = 3731.0153 DIHED = 5371.1260 1-4 NB = 1797.7090 1-4 EEL = 24380.6281 VDWAALS = 52648.7819 EELEC = -485815.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 235916.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318130.3714 EKtot = 77822.1694 EPtot = -395952.5409 BOND = 1369.0724 ANGLE = 3736.4822 DIHED = 5357.2252 1-4 NB = 1808.2038 1-4 EEL = 24369.3157 VDWAALS = 52705.5136 EELEC = -485298.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 235917.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318133.5741 EKtot = 78567.9559 EPtot = -396701.5300 BOND = 1425.2926 ANGLE = 3615.8558 DIHED = 5337.7920 1-4 NB = 1766.6609 1-4 EEL = 24334.7807 VDWAALS = 52381.0934 EELEC = -485563.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 235918.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318131.5567 EKtot = 78178.6234 EPtot = -396310.1801 BOND = 1406.0619 ANGLE = 3646.5945 DIHED = 5397.5725 1-4 NB = 1788.3547 1-4 EEL = 24336.9156 VDWAALS = 51863.1574 EELEC = -484748.8368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 235919.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318132.0567 EKtot = 78310.0572 EPtot = -396442.1139 BOND = 1370.2715 ANGLE = 3654.2584 DIHED = 5336.6166 1-4 NB = 1761.5541 1-4 EEL = 24389.2929 VDWAALS = 52322.5534 EELEC = -485276.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 235920.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318131.3619 EKtot = 78049.9415 EPtot = -396181.3033 BOND = 1317.7637 ANGLE = 3729.0854 DIHED = 5399.9944 1-4 NB = 1783.9178 1-4 EEL = 24346.3544 VDWAALS = 52224.8106 EELEC = -484983.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 235921.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318131.1068 EKtot = 78239.6742 EPtot = -396370.7810 BOND = 1385.7442 ANGLE = 3635.4030 DIHED = 5378.1807 1-4 NB = 1816.5227 1-4 EEL = 24399.3047 VDWAALS = 52817.9671 EELEC = -485803.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 235922.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318130.7971 EKtot = 77990.6312 EPtot = -396121.4284 BOND = 1336.3776 ANGLE = 3722.7962 DIHED = 5324.4380 1-4 NB = 1773.5975 1-4 EEL = 24371.2507 VDWAALS = 52435.8585 EELEC = -485085.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 235923.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318134.2223 EKtot = 78571.4324 EPtot = -396705.6547 BOND = 1345.2271 ANGLE = 3686.7737 DIHED = 5333.5729 1-4 NB = 1808.9415 1-4 EEL = 24384.2850 VDWAALS = 52814.8408 EELEC = -486079.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 235924.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318132.7889 EKtot = 78050.7898 EPtot = -396183.5786 BOND = 1353.4813 ANGLE = 3566.5667 DIHED = 5381.2475 1-4 NB = 1804.4231 1-4 EEL = 24329.4248 VDWAALS = 52771.1899 EELEC = -485389.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 235925.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318130.2014 EKtot = 77899.3617 EPtot = -396029.5632 BOND = 1404.9391 ANGLE = 3740.1937 DIHED = 5392.4829 1-4 NB = 1756.8909 1-4 EEL = 24242.5479 VDWAALS = 52486.8426 EELEC = -485053.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 235926.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318132.3584 EKtot = 78286.7400 EPtot = -396419.0985 BOND = 1331.3036 ANGLE = 3726.1093 DIHED = 5369.3150 1-4 NB = 1793.9797 1-4 EEL = 24440.0793 VDWAALS = 52574.9569 EELEC = -485654.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 235927.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318130.1223 EKtot = 77951.1518 EPtot = -396081.2741 BOND = 1394.5715 ANGLE = 3723.2123 DIHED = 5376.9378 1-4 NB = 1791.7244 1-4 EEL = 24356.5420 VDWAALS = 52481.1081 EELEC = -485205.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 235928.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318131.7502 EKtot = 78035.1129 EPtot = -396166.8631 BOND = 1381.8052 ANGLE = 3704.2975 DIHED = 5361.6746 1-4 NB = 1787.4404 1-4 EEL = 24335.8242 VDWAALS = 52196.0615 EELEC = -484933.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 235929.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.6476 EKtot = 78141.6613 EPtot = -396273.3090 BOND = 1354.3140 ANGLE = 3719.3067 DIHED = 5374.9770 1-4 NB = 1785.4937 1-4 EEL = 24336.0142 VDWAALS = 52529.7403 EELEC = -485373.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 235930.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318132.2847 EKtot = 78223.8789 EPtot = -396356.1636 BOND = 1387.6703 ANGLE = 3699.1409 DIHED = 5402.9686 1-4 NB = 1795.7970 1-4 EEL = 24344.6531 VDWAALS = 52495.7540 EELEC = -485482.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 235931.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318131.4805 EKtot = 77939.2862 EPtot = -396070.7667 BOND = 1356.8441 ANGLE = 3669.2307 DIHED = 5395.5888 1-4 NB = 1809.4343 1-4 EEL = 24393.4032 VDWAALS = 52423.5931 EELEC = -485118.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 235932.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318129.4501 EKtot = 77923.4596 EPtot = -396052.9096 BOND = 1433.4340 ANGLE = 3719.8119 DIHED = 5370.6502 1-4 NB = 1760.9502 1-4 EEL = 24351.0196 VDWAALS = 52091.5123 EELEC = -484780.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 235933.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318131.2343 EKtot = 78391.7967 EPtot = -396523.0311 BOND = 1417.7298 ANGLE = 3668.6681 DIHED = 5399.9986 1-4 NB = 1786.5127 1-4 EEL = 24367.7430 VDWAALS = 52508.1981 EELEC = -485671.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 235934.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318130.9689 EKtot = 78250.9633 EPtot = -396381.9322 BOND = 1362.5951 ANGLE = 3693.0349 DIHED = 5371.8312 1-4 NB = 1795.4826 1-4 EEL = 24394.0536 VDWAALS = 52576.3545 EELEC = -485575.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 235935.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318132.3225 EKtot = 78279.7189 EPtot = -396412.0414 BOND = 1385.4394 ANGLE = 3739.1300 DIHED = 5398.7696 1-4 NB = 1754.9590 1-4 EEL = 24270.0281 VDWAALS = 52497.9201 EELEC = -485458.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 235936.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318129.6526 EKtot = 78034.5157 EPtot = -396164.1684 BOND = 1371.7809 ANGLE = 3761.5003 DIHED = 5351.2651 1-4 NB = 1777.2414 1-4 EEL = 24286.5320 VDWAALS = 52486.7144 EELEC = -485199.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 235937.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318130.9156 EKtot = 78108.8315 EPtot = -396239.7471 BOND = 1370.5384 ANGLE = 3718.1774 DIHED = 5315.0068 1-4 NB = 1774.0884 1-4 EEL = 24353.7446 VDWAALS = 51781.0166 EELEC = -484552.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 235938.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318129.8481 EKtot = 78126.1045 EPtot = -396255.9526 BOND = 1434.7807 ANGLE = 3684.1660 DIHED = 5329.7485 1-4 NB = 1777.9078 1-4 EEL = 24425.6781 VDWAALS = 52083.7077 EELEC = -484991.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 235939.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318130.5759 EKtot = 78118.2216 EPtot = -396248.7974 BOND = 1331.2787 ANGLE = 3760.1179 DIHED = 5358.1414 1-4 NB = 1807.8614 1-4 EEL = 24382.6367 VDWAALS = 52033.5029 EELEC = -484922.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 235940.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318131.6473 EKtot = 78068.6851 EPtot = -396200.3324 BOND = 1379.5283 ANGLE = 3706.7328 DIHED = 5369.8724 1-4 NB = 1801.7466 1-4 EEL = 24351.9833 VDWAALS = 52463.0287 EELEC = -485273.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 235941.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318131.9611 EKtot = 78179.6895 EPtot = -396311.6506 BOND = 1387.7307 ANGLE = 3750.3903 DIHED = 5394.8201 1-4 NB = 1787.3926 1-4 EEL = 24360.5787 VDWAALS = 52413.9416 EELEC = -485406.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 235942.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318131.0502 EKtot = 78432.4178 EPtot = -396563.4680 BOND = 1424.2964 ANGLE = 3707.4520 DIHED = 5342.7329 1-4 NB = 1797.0360 1-4 EEL = 24284.7243 VDWAALS = 52189.0583 EELEC = -485308.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 235943.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318131.0914 EKtot = 78401.5310 EPtot = -396532.6224 BOND = 1391.8639 ANGLE = 3769.6183 DIHED = 5396.7609 1-4 NB = 1783.1192 1-4 EEL = 24284.5722 VDWAALS = 52792.2208 EELEC = -485950.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 235944.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318132.7704 EKtot = 78224.0888 EPtot = -396356.8592 BOND = 1390.9999 ANGLE = 3681.3310 DIHED = 5427.4973 1-4 NB = 1799.6563 1-4 EEL = 24381.8789 VDWAALS = 52696.8252 EELEC = -485735.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 235945.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318130.8838 EKtot = 78191.8000 EPtot = -396322.6838 BOND = 1405.4380 ANGLE = 3737.3842 DIHED = 5380.8886 1-4 NB = 1822.5980 1-4 EEL = 24403.2265 VDWAALS = 52310.6420 EELEC = -485382.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 235946.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318131.3033 EKtot = 78395.6674 EPtot = -396526.9707 BOND = 1388.3869 ANGLE = 3756.0292 DIHED = 5351.2446 1-4 NB = 1790.6122 1-4 EEL = 24380.3656 VDWAALS = 51926.6746 EELEC = -485120.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 235947.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318131.6329 EKtot = 77915.1605 EPtot = -396046.7934 BOND = 1410.6874 ANGLE = 3742.6482 DIHED = 5383.6916 1-4 NB = 1816.5567 1-4 EEL = 24340.5124 VDWAALS = 52959.3440 EELEC = -485700.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 235948.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318130.5990 EKtot = 77915.6198 EPtot = -396046.2188 BOND = 1402.5785 ANGLE = 3688.8801 DIHED = 5394.6923 1-4 NB = 1798.3629 1-4 EEL = 24344.4235 VDWAALS = 52249.1811 EELEC = -484924.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 235949.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318131.0901 EKtot = 77830.7987 EPtot = -395961.8889 BOND = 1395.2076 ANGLE = 3756.0974 DIHED = 5391.5741 1-4 NB = 1795.9212 1-4 EEL = 24325.8802 VDWAALS = 52643.1720 EELEC = -485269.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 235950.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318132.1768 EKtot = 78254.7793 EPtot = -396386.9560 BOND = 1382.4609 ANGLE = 3765.3645 DIHED = 5379.1509 1-4 NB = 1795.3668 1-4 EEL = 24399.3273 VDWAALS = 52419.1709 EELEC = -485527.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 235951.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318130.8580 EKtot = 78314.4885 EPtot = -396445.3465 BOND = 1406.3074 ANGLE = 3723.1688 DIHED = 5379.4323 1-4 NB = 1777.1816 1-4 EEL = 24386.8846 VDWAALS = 53095.5252 EELEC = -486213.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 235952.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318130.9917 EKtot = 78158.4604 EPtot = -396289.4521 BOND = 1429.9555 ANGLE = 3716.3670 DIHED = 5450.3264 1-4 NB = 1804.9656 1-4 EEL = 24304.6752 VDWAALS = 52367.9653 EELEC = -485363.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 235953.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318132.3507 EKtot = 77882.2687 EPtot = -396014.6194 BOND = 1391.7791 ANGLE = 3729.6686 DIHED = 5393.5916 1-4 NB = 1791.2761 1-4 EEL = 24354.1297 VDWAALS = 52527.9708 EELEC = -485203.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 235954.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318133.8164 EKtot = 78522.9401 EPtot = -396656.7565 BOND = 1386.6925 ANGLE = 3711.6208 DIHED = 5396.7543 1-4 NB = 1788.3344 1-4 EEL = 24372.4146 VDWAALS = 52791.8381 EELEC = -486104.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 235955.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318132.7033 EKtot = 78273.1917 EPtot = -396405.8950 BOND = 1419.2492 ANGLE = 3679.8901 DIHED = 5367.9989 1-4 NB = 1768.8020 1-4 EEL = 24350.0475 VDWAALS = 53135.8345 EELEC = -486127.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 235956.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318131.8016 EKtot = 77998.3122 EPtot = -396130.1139 BOND = 1395.4771 ANGLE = 3720.5778 DIHED = 5371.3706 1-4 NB = 1764.5331 1-4 EEL = 24336.0796 VDWAALS = 52562.0503 EELEC = -485280.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 235957.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318131.3570 EKtot = 78044.9768 EPtot = -396176.3338 BOND = 1394.2844 ANGLE = 3721.8373 DIHED = 5417.9004 1-4 NB = 1772.9814 1-4 EEL = 24280.9831 VDWAALS = 52549.5982 EELEC = -485313.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 235958.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318131.6910 EKtot = 78317.5320 EPtot = -396449.2230 BOND = 1382.6412 ANGLE = 3707.7356 DIHED = 5346.2630 1-4 NB = 1786.4526 1-4 EEL = 24381.7785 VDWAALS = 52066.4781 EELEC = -485120.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 235959.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318131.4441 EKtot = 78148.1853 EPtot = -396279.6294 BOND = 1419.0162 ANGLE = 3657.2998 DIHED = 5436.2697 1-4 NB = 1756.0045 1-4 EEL = 24394.0661 VDWAALS = 52652.8895 EELEC = -485595.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 235960.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318132.5504 EKtot = 78201.0832 EPtot = -396333.6336 BOND = 1423.3315 ANGLE = 3709.1169 DIHED = 5434.4338 1-4 NB = 1771.1645 1-4 EEL = 24314.5674 VDWAALS = 52550.1625 EELEC = -485536.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 235961.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318130.8957 EKtot = 78001.0476 EPtot = -396131.9434 BOND = 1435.5344 ANGLE = 3678.0929 DIHED = 5393.4760 1-4 NB = 1765.1101 1-4 EEL = 24351.2659 VDWAALS = 52714.0283 EELEC = -485469.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 235962.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318130.5365 EKtot = 78160.1535 EPtot = -396290.6899 BOND = 1387.6109 ANGLE = 3722.0919 DIHED = 5390.2158 1-4 NB = 1788.4284 1-4 EEL = 24280.5582 VDWAALS = 51965.8614 EELEC = -484825.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 235963.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318130.1778 EKtot = 78074.4987 EPtot = -396204.6766 BOND = 1348.8021 ANGLE = 3718.5815 DIHED = 5373.0396 1-4 NB = 1820.6196 1-4 EEL = 24376.7979 VDWAALS = 52631.4299 EELEC = -485473.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 235964.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.1825 EKtot = 78085.3066 EPtot = -396218.4891 BOND = 1410.3306 ANGLE = 3640.8324 DIHED = 5393.6250 1-4 NB = 1765.7882 1-4 EEL = 24320.3552 VDWAALS = 52498.8059 EELEC = -485248.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 235965.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318132.9794 EKtot = 78406.3515 EPtot = -396539.3309 BOND = 1381.7773 ANGLE = 3671.2620 DIHED = 5416.0991 1-4 NB = 1737.6952 1-4 EEL = 24364.2107 VDWAALS = 52351.6373 EELEC = -485462.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 235966.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318132.0184 EKtot = 78222.2546 EPtot = -396354.2731 BOND = 1357.2333 ANGLE = 3739.3068 DIHED = 5366.2112 1-4 NB = 1826.6281 1-4 EEL = 24304.9381 VDWAALS = 52529.5343 EELEC = -485478.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 235967.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318130.3108 EKtot = 78100.9358 EPtot = -396231.2466 BOND = 1347.9355 ANGLE = 3739.9431 DIHED = 5386.9889 1-4 NB = 1778.9681 1-4 EEL = 24339.1550 VDWAALS = 52856.8671 EELEC = -485681.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 235968.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318133.0067 EKtot = 78455.0846 EPtot = -396588.0913 BOND = 1340.3175 ANGLE = 3700.6776 DIHED = 5394.3072 1-4 NB = 1778.9352 1-4 EEL = 24331.3799 VDWAALS = 51962.9103 EELEC = -485096.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 235969.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318131.5575 EKtot = 78422.2595 EPtot = -396553.8170 BOND = 1408.1958 ANGLE = 3637.1171 DIHED = 5409.7171 1-4 NB = 1807.8164 1-4 EEL = 24332.3670 VDWAALS = 52419.4411 EELEC = -485568.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 235970.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318132.0095 EKtot = 77995.3625 EPtot = -396127.3721 BOND = 1406.4207 ANGLE = 3765.5263 DIHED = 5371.9287 1-4 NB = 1774.7464 1-4 EEL = 24350.8287 VDWAALS = 52251.3134 EELEC = -485048.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 235971.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318131.2463 EKtot = 78283.3995 EPtot = -396414.6458 BOND = 1375.4097 ANGLE = 3789.5893 DIHED = 5356.0872 1-4 NB = 1783.6578 1-4 EEL = 24289.4148 VDWAALS = 53010.5892 EELEC = -486019.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 235972.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318129.3025 EKtot = 77801.6772 EPtot = -395930.9797 BOND = 1428.3868 ANGLE = 3767.2906 DIHED = 5433.8654 1-4 NB = 1773.5419 1-4 EEL = 24303.7278 VDWAALS = 52222.0090 EELEC = -484859.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 235973.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318131.5360 EKtot = 77907.0950 EPtot = -396038.6310 BOND = 1400.0163 ANGLE = 3740.4395 DIHED = 5384.2737 1-4 NB = 1791.0590 1-4 EEL = 24350.6570 VDWAALS = 52128.8991 EELEC = -484833.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 235974.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318131.3457 EKtot = 77992.3494 EPtot = -396123.6952 BOND = 1386.2648 ANGLE = 3728.2457 DIHED = 5431.3919 1-4 NB = 1781.0400 1-4 EEL = 24324.0193 VDWAALS = 52159.9791 EELEC = -484934.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 235975.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318132.7694 EKtot = 77992.3613 EPtot = -396125.1307 BOND = 1399.6625 ANGLE = 3747.9656 DIHED = 5414.8787 1-4 NB = 1737.8437 1-4 EEL = 24248.9519 VDWAALS = 51984.3860 EELEC = -484658.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 235976.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318129.9225 EKtot = 78021.9569 EPtot = -396151.8794 BOND = 1390.5497 ANGLE = 3778.2236 DIHED = 5383.7416 1-4 NB = 1795.0059 1-4 EEL = 24349.5582 VDWAALS = 52914.9179 EELEC = -485763.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 235977.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318132.0576 EKtot = 78050.6787 EPtot = -396182.7363 BOND = 1390.8199 ANGLE = 3748.5815 DIHED = 5340.7210 1-4 NB = 1779.3144 1-4 EEL = 24321.8457 VDWAALS = 52407.1849 EELEC = -485171.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 235978.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318130.6652 EKtot = 78066.1328 EPtot = -396196.7980 BOND = 1434.0491 ANGLE = 3778.0338 DIHED = 5371.3517 1-4 NB = 1772.7208 1-4 EEL = 24287.9958 VDWAALS = 52631.4293 EELEC = -485472.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 235979.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318130.8608 EKtot = 77982.0550 EPtot = -396112.9158 BOND = 1449.3456 ANGLE = 3737.1972 DIHED = 5376.0905 1-4 NB = 1764.3730 1-4 EEL = 24341.6719 VDWAALS = 52982.3337 EELEC = -485763.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 235980.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318131.3008 EKtot = 78595.3683 EPtot = -396726.6691 BOND = 1404.9371 ANGLE = 3760.8880 DIHED = 5383.8601 1-4 NB = 1803.2367 1-4 EEL = 24330.7662 VDWAALS = 52462.3410 EELEC = -485872.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 235981.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318130.3587 EKtot = 77802.6982 EPtot = -395933.0570 BOND = 1422.2238 ANGLE = 3724.0160 DIHED = 5356.7634 1-4 NB = 1809.5779 1-4 EEL = 24347.5918 VDWAALS = 52174.1109 EELEC = -484767.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 235982.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318131.3979 EKtot = 78042.9616 EPtot = -396174.3595 BOND = 1401.0834 ANGLE = 3794.5230 DIHED = 5391.3894 1-4 NB = 1784.4915 1-4 EEL = 24343.6062 VDWAALS = 52558.0045 EELEC = -485447.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 235983.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.2967 EKtot = 78074.8021 EPtot = -396207.0987 BOND = 1432.1512 ANGLE = 3740.6349 DIHED = 5421.4847 1-4 NB = 1784.6865 1-4 EEL = 24276.9223 VDWAALS = 52278.5912 EELEC = -485141.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 235984.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318132.5865 EKtot = 78208.3477 EPtot = -396340.9342 BOND = 1396.9086 ANGLE = 3693.5731 DIHED = 5380.4935 1-4 NB = 1808.8033 1-4 EEL = 24345.0779 VDWAALS = 52082.3110 EELEC = -485048.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 235985.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318131.2135 EKtot = 77979.2083 EPtot = -396110.4218 BOND = 1445.9788 ANGLE = 3712.2710 DIHED = 5374.4360 1-4 NB = 1798.3267 1-4 EEL = 24350.6903 VDWAALS = 52396.6974 EELEC = -485188.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 235986.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318130.7382 EKtot = 77943.0191 EPtot = -396073.7572 BOND = 1373.9917 ANGLE = 3740.3743 DIHED = 5408.2181 1-4 NB = 1803.3484 1-4 EEL = 24355.2881 VDWAALS = 52507.2340 EELEC = -485262.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 235987.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318132.8366 EKtot = 78454.9775 EPtot = -396587.8141 BOND = 1373.2395 ANGLE = 3702.1072 DIHED = 5362.4597 1-4 NB = 1786.4139 1-4 EEL = 24344.5554 VDWAALS = 52360.8232 EELEC = -485517.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 235988.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318133.1690 EKtot = 78398.8054 EPtot = -396531.9744 BOND = 1434.3477 ANGLE = 3748.4724 DIHED = 5367.4680 1-4 NB = 1799.1269 1-4 EEL = 24387.0280 VDWAALS = 52239.1146 EELEC = -485507.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 235989.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318130.9927 EKtot = 78209.4462 EPtot = -396340.4389 BOND = 1393.3074 ANGLE = 3803.4377 DIHED = 5383.5961 1-4 NB = 1789.2733 1-4 EEL = 24313.0920 VDWAALS = 52360.0293 EELEC = -485383.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 235990.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318132.8949 EKtot = 78306.3623 EPtot = -396439.2573 BOND = 1401.4332 ANGLE = 3758.1170 DIHED = 5370.5302 1-4 NB = 1784.7641 1-4 EEL = 24342.3679 VDWAALS = 53070.1549 EELEC = -486166.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 235991.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318131.0036 EKtot = 77878.1503 EPtot = -396009.1539 BOND = 1402.2769 ANGLE = 3796.6267 DIHED = 5366.5316 1-4 NB = 1792.4113 1-4 EEL = 24318.2090 VDWAALS = 52113.1555 EELEC = -484798.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 235992.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318130.1347 EKtot = 77972.7668 EPtot = -396102.9015 BOND = 1397.6133 ANGLE = 3678.2756 DIHED = 5373.6909 1-4 NB = 1786.5677 1-4 EEL = 24317.4674 VDWAALS = 52002.6963 EELEC = -484659.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 235993.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318131.4092 EKtot = 78180.3000 EPtot = -396311.7092 BOND = 1391.7948 ANGLE = 3643.1006 DIHED = 5417.4841 1-4 NB = 1819.0317 1-4 EEL = 24410.7097 VDWAALS = 52178.1122 EELEC = -485171.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 235994.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -318131.2595 EKtot = 77612.5889 EPtot = -395743.8485 BOND = 1385.4117 ANGLE = 3687.1685 DIHED = 5345.8761 1-4 NB = 1800.2859 1-4 EEL = 24382.1278 VDWAALS = 51801.2411 EELEC = -484145.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 235995.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318132.1589 EKtot = 77999.3193 EPtot = -396131.4782 BOND = 1374.2246 ANGLE = 3653.5073 DIHED = 5391.1661 1-4 NB = 1792.6115 1-4 EEL = 24406.1172 VDWAALS = 52810.2754 EELEC = -485559.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 235996.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318131.2016 EKtot = 77850.2357 EPtot = -395981.4373 BOND = 1384.9918 ANGLE = 3652.7030 DIHED = 5407.4888 1-4 NB = 1798.0470 1-4 EEL = 24304.5649 VDWAALS = 52390.0201 EELEC = -484919.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 235997.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318130.8630 EKtot = 78033.4621 EPtot = -396164.3251 BOND = 1421.2316 ANGLE = 3705.5667 DIHED = 5310.6781 1-4 NB = 1770.9440 1-4 EEL = 24291.0191 VDWAALS = 52212.0259 EELEC = -484875.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 235998.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318130.9717 EKtot = 78183.2037 EPtot = -396314.1753 BOND = 1371.9347 ANGLE = 3678.5233 DIHED = 5385.9494 1-4 NB = 1803.3820 1-4 EEL = 24335.3577 VDWAALS = 52674.8042 EELEC = -485564.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 235999.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318130.6080 EKtot = 78243.3548 EPtot = -396373.9628 BOND = 1375.6046 ANGLE = 3697.5345 DIHED = 5386.9869 1-4 NB = 1804.4715 1-4 EEL = 24293.3255 VDWAALS = 52572.3582 EELEC = -485504.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 236000.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318131.5784 EKtot = 78318.2845 EPtot = -396449.8629 BOND = 1393.5513 ANGLE = 3691.8207 DIHED = 5336.0451 1-4 NB = 1798.6173 1-4 EEL = 24344.4432 VDWAALS = 52620.5622 EELEC = -485634.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 236001.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318131.1456 EKtot = 78287.8600 EPtot = -396419.0056 BOND = 1353.6033 ANGLE = 3736.9294 DIHED = 5369.6371 1-4 NB = 1781.0664 1-4 EEL = 24350.2744 VDWAALS = 52575.6529 EELEC = -485586.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 236002.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318131.0132 EKtot = 78264.3186 EPtot = -396395.3318 BOND = 1430.3333 ANGLE = 3757.3220 DIHED = 5405.3628 1-4 NB = 1773.9792 1-4 EEL = 24308.0772 VDWAALS = 52458.1814 EELEC = -485528.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 236003.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318129.2375 EKtot = 78098.0358 EPtot = -396227.2733 BOND = 1341.3680 ANGLE = 3728.3456 DIHED = 5371.0118 1-4 NB = 1817.5238 1-4 EEL = 24330.8023 VDWAALS = 52488.6244 EELEC = -485304.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 236004.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318128.6950 EKtot = 77758.5468 EPtot = -395887.2418 BOND = 1374.8731 ANGLE = 3769.6402 DIHED = 5400.8479 1-4 NB = 1759.5054 1-4 EEL = 24273.0674 VDWAALS = 52216.9458 EELEC = -484682.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 236005.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318130.0296 EKtot = 78004.1715 EPtot = -396134.2011 BOND = 1357.9878 ANGLE = 3733.9107 DIHED = 5380.4514 1-4 NB = 1799.5550 1-4 EEL = 24421.2029 VDWAALS = 52053.7551 EELEC = -484881.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 236006.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318130.0785 EKtot = 77994.9907 EPtot = -396125.0692 BOND = 1378.2031 ANGLE = 3737.8514 DIHED = 5367.2200 1-4 NB = 1800.8173 1-4 EEL = 24331.6162 VDWAALS = 52788.4548 EELEC = -485529.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 236007.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318132.6737 EKtot = 78186.4615 EPtot = -396319.1352 BOND = 1341.1193 ANGLE = 3730.3048 DIHED = 5373.3571 1-4 NB = 1752.9629 1-4 EEL = 24332.8056 VDWAALS = 52496.4922 EELEC = -485346.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 236008.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318133.3535 EKtot = 77932.0649 EPtot = -396065.4183 BOND = 1376.3258 ANGLE = 3628.6216 DIHED = 5396.0365 1-4 NB = 1781.2000 1-4 EEL = 24385.7239 VDWAALS = 51873.5049 EELEC = -484506.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 236009.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.3510 EKtot = 78133.2289 EPtot = -396264.5800 BOND = 1378.9866 ANGLE = 3712.9186 DIHED = 5349.3065 1-4 NB = 1773.2204 1-4 EEL = 24457.1607 VDWAALS = 52601.3420 EELEC = -485537.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 236010.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.1901 EKtot = 78095.2292 EPtot = -396227.4192 BOND = 1357.4215 ANGLE = 3744.2790 DIHED = 5343.6624 1-4 NB = 1781.7625 1-4 EEL = 24410.8649 VDWAALS = 52491.8756 EELEC = -485357.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 236011.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318131.1658 EKtot = 78243.1098 EPtot = -396374.2756 BOND = 1424.7566 ANGLE = 3659.0308 DIHED = 5354.4087 1-4 NB = 1787.0653 1-4 EEL = 24378.2992 VDWAALS = 52623.2531 EELEC = -485601.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 236012.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318131.4821 EKtot = 78278.9695 EPtot = -396410.4516 BOND = 1417.0794 ANGLE = 3747.5797 DIHED = 5379.3844 1-4 NB = 1786.9813 1-4 EEL = 24403.1345 VDWAALS = 52345.3102 EELEC = -485489.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 236013.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318128.9489 EKtot = 77676.9121 EPtot = -395805.8610 BOND = 1422.6954 ANGLE = 3693.1734 DIHED = 5453.5678 1-4 NB = 1764.0614 1-4 EEL = 24363.9942 VDWAALS = 52349.7185 EELEC = -484853.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 236014.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318131.5047 EKtot = 78261.8762 EPtot = -396393.3809 BOND = 1388.7479 ANGLE = 3748.5128 DIHED = 5382.3435 1-4 NB = 1806.8553 1-4 EEL = 24335.2978 VDWAALS = 52432.0199 EELEC = -485487.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 236015.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318132.8166 EKtot = 78068.9472 EPtot = -396201.7639 BOND = 1359.6933 ANGLE = 3649.3017 DIHED = 5418.3515 1-4 NB = 1798.6582 1-4 EEL = 24328.5926 VDWAALS = 52663.4526 EELEC = -485419.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 236016.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.6889 EKtot = 78046.7649 EPtot = -396177.4538 BOND = 1405.9267 ANGLE = 3696.9512 DIHED = 5335.0042 1-4 NB = 1772.0657 1-4 EEL = 24349.5739 VDWAALS = 52852.7467 EELEC = -485589.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 236017.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318130.3900 EKtot = 77864.8826 EPtot = -395995.2726 BOND = 1405.4769 ANGLE = 3650.1159 DIHED = 5425.9432 1-4 NB = 1804.0466 1-4 EEL = 24369.3174 VDWAALS = 52426.0607 EELEC = -485076.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 236018.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318131.0199 EKtot = 78033.0462 EPtot = -396164.0661 BOND = 1424.9385 ANGLE = 3753.9620 DIHED = 5407.3795 1-4 NB = 1759.3283 1-4 EEL = 24380.8418 VDWAALS = 52914.9725 EELEC = -485805.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 236019.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -318132.6569 EKtot = 78604.0233 EPtot = -396736.6802 BOND = 1362.5393 ANGLE = 3638.0155 DIHED = 5380.7599 1-4 NB = 1818.0437 1-4 EEL = 24325.6231 VDWAALS = 52819.7338 EELEC = -486081.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 236020.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318130.4044 EKtot = 78395.0482 EPtot = -396525.4526 BOND = 1361.4495 ANGLE = 3732.0369 DIHED = 5365.9070 1-4 NB = 1807.6950 1-4 EEL = 24371.6172 VDWAALS = 53171.0868 EELEC = -486335.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 236021.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318129.6597 EKtot = 78304.4891 EPtot = -396434.1488 BOND = 1425.7566 ANGLE = 3767.0359 DIHED = 5378.5581 1-4 NB = 1783.8140 1-4 EEL = 24403.5115 VDWAALS = 52397.0290 EELEC = -485589.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 236022.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318131.8949 EKtot = 78193.7992 EPtot = -396325.6942 BOND = 1373.9403 ANGLE = 3757.4555 DIHED = 5363.4250 1-4 NB = 1813.2212 1-4 EEL = 24338.5844 VDWAALS = 53125.4589 EELEC = -486097.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 236023.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318131.1825 EKtot = 78277.6868 EPtot = -396408.8693 BOND = 1399.1251 ANGLE = 3735.1986 DIHED = 5384.0062 1-4 NB = 1783.0916 1-4 EEL = 24349.1418 VDWAALS = 52003.0471 EELEC = -485062.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 236024.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318131.5395 EKtot = 78396.2984 EPtot = -396527.8378 BOND = 1404.6437 ANGLE = 3688.1298 DIHED = 5389.2081 1-4 NB = 1806.8998 1-4 EEL = 24424.7897 VDWAALS = 52925.4858 EELEC = -486166.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 236025.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318132.0195 EKtot = 78112.5624 EPtot = -396244.5819 BOND = 1371.9763 ANGLE = 3759.3051 DIHED = 5407.0195 1-4 NB = 1804.1028 1-4 EEL = 24349.5345 VDWAALS = 52255.4221 EELEC = -485191.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 236026.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318131.5173 EKtot = 77865.1505 EPtot = -395996.6678 BOND = 1379.1554 ANGLE = 3750.4489 DIHED = 5342.2168 1-4 NB = 1832.6317 1-4 EEL = 24423.6185 VDWAALS = 52132.3803 EELEC = -484857.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 236027.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318132.0301 EKtot = 77771.8568 EPtot = -395903.8869 BOND = 1408.0348 ANGLE = 3699.5112 DIHED = 5339.7532 1-4 NB = 1776.3809 1-4 EEL = 24355.3438 VDWAALS = 52565.1383 EELEC = -485048.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 236028.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318130.7714 EKtot = 78080.0408 EPtot = -396210.8122 BOND = 1391.3905 ANGLE = 3797.5481 DIHED = 5354.2960 1-4 NB = 1770.8191 1-4 EEL = 24414.0300 VDWAALS = 52794.4969 EELEC = -485733.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 236029.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318133.0384 EKtot = 78129.6850 EPtot = -396262.7234 BOND = 1356.2961 ANGLE = 3770.2132 DIHED = 5350.9080 1-4 NB = 1787.2362 1-4 EEL = 24382.8840 VDWAALS = 52206.0586 EELEC = -485116.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 236030.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318132.0344 EKtot = 78291.2065 EPtot = -396423.2409 BOND = 1378.9863 ANGLE = 3736.1479 DIHED = 5387.2157 1-4 NB = 1765.7028 1-4 EEL = 24394.2604 VDWAALS = 52319.0125 EELEC = -485404.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 236031.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318132.4121 EKtot = 78449.0490 EPtot = -396581.4611 BOND = 1384.3287 ANGLE = 3661.2473 DIHED = 5378.9391 1-4 NB = 1756.2539 1-4 EEL = 24398.5416 VDWAALS = 52459.3707 EELEC = -485620.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 236032.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.2076 EKtot = 78074.9465 EPtot = -396206.1540 BOND = 1384.5512 ANGLE = 3698.2618 DIHED = 5408.1393 1-4 NB = 1767.2824 1-4 EEL = 24329.7696 VDWAALS = 52241.6224 EELEC = -485035.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 236033.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318131.4043 EKtot = 78238.7127 EPtot = -396370.1171 BOND = 1334.8318 ANGLE = 3760.6269 DIHED = 5355.1102 1-4 NB = 1787.2874 1-4 EEL = 24350.2741 VDWAALS = 51901.9687 EELEC = -484860.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 236034.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318131.6380 EKtot = 77931.5274 EPtot = -396063.1654 BOND = 1403.0811 ANGLE = 3832.5311 DIHED = 5385.9646 1-4 NB = 1807.1353 1-4 EEL = 24364.8896 VDWAALS = 52405.0609 EELEC = -485261.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 236035.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318131.9006 EKtot = 78207.3734 EPtot = -396339.2741 BOND = 1403.6932 ANGLE = 3766.7193 DIHED = 5341.4144 1-4 NB = 1769.2048 1-4 EEL = 24330.5382 VDWAALS = 51885.1462 EELEC = -484835.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 236036.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318132.5818 EKtot = 78177.3626 EPtot = -396309.9444 BOND = 1427.5281 ANGLE = 3761.9612 DIHED = 5366.0076 1-4 NB = 1779.5364 1-4 EEL = 24357.3935 VDWAALS = 52546.2598 EELEC = -485548.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 236037.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318131.1206 EKtot = 78201.1942 EPtot = -396332.3148 BOND = 1403.0482 ANGLE = 3665.1557 DIHED = 5353.2031 1-4 NB = 1834.8022 1-4 EEL = 24388.0848 VDWAALS = 52643.4648 EELEC = -485620.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 236038.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318130.9925 EKtot = 77743.1231 EPtot = -395874.1155 BOND = 1402.3888 ANGLE = 3699.8642 DIHED = 5346.9083 1-4 NB = 1820.5575 1-4 EEL = 24419.4720 VDWAALS = 51948.5710 EELEC = -484511.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 236039.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318130.2931 EKtot = 77881.6223 EPtot = -396011.9154 BOND = 1385.0066 ANGLE = 3715.1557 DIHED = 5385.9702 1-4 NB = 1796.0907 1-4 EEL = 24399.8471 VDWAALS = 52720.0794 EELEC = -485414.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 236040.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.8639 EKtot = 78046.5289 EPtot = -396177.3928 BOND = 1411.5082 ANGLE = 3740.2406 DIHED = 5379.8883 1-4 NB = 1783.3169 1-4 EEL = 24354.2904 VDWAALS = 52465.0100 EELEC = -485311.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 236041.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318133.1668 EKtot = 78538.4052 EPtot = -396671.5720 BOND = 1392.1143 ANGLE = 3639.6133 DIHED = 5367.1606 1-4 NB = 1819.4552 1-4 EEL = 24417.6910 VDWAALS = 52635.7501 EELEC = -485943.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 236042.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318132.3685 EKtot = 78571.7176 EPtot = -396704.0861 BOND = 1356.6504 ANGLE = 3750.7934 DIHED = 5416.5257 1-4 NB = 1783.0653 1-4 EEL = 24304.5176 VDWAALS = 52651.1357 EELEC = -485966.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 236043.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318131.1148 EKtot = 78149.5841 EPtot = -396280.6989 BOND = 1344.7678 ANGLE = 3701.8539 DIHED = 5377.6848 1-4 NB = 1807.7144 1-4 EEL = 24366.9322 VDWAALS = 51803.4654 EELEC = -484683.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 236044.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318130.9575 EKtot = 78059.9264 EPtot = -396190.8840 BOND = 1408.5855 ANGLE = 3722.3456 DIHED = 5353.8842 1-4 NB = 1810.5433 1-4 EEL = 24416.2962 VDWAALS = 52305.8274 EELEC = -485208.3660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 236045.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318130.0895 EKtot = 78138.3728 EPtot = -396268.4622 BOND = 1413.1581 ANGLE = 3728.0138 DIHED = 5353.7554 1-4 NB = 1790.7978 1-4 EEL = 24331.9298 VDWAALS = 51994.2803 EELEC = -484880.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 236046.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.9015 EKtot = 78218.4146 EPtot = -396350.3161 BOND = 1382.8015 ANGLE = 3704.0707 DIHED = 5363.6135 1-4 NB = 1788.3231 1-4 EEL = 24294.9326 VDWAALS = 52366.3529 EELEC = -485250.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 236047.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318130.1130 EKtot = 77845.5053 EPtot = -395975.6183 BOND = 1420.3190 ANGLE = 3662.2742 DIHED = 5371.7803 1-4 NB = 1841.8191 1-4 EEL = 24307.1216 VDWAALS = 52130.2490 EELEC = -484709.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 236048.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318130.4625 EKtot = 78058.1643 EPtot = -396188.6268 BOND = 1390.1145 ANGLE = 3713.3916 DIHED = 5375.8108 1-4 NB = 1801.7723 1-4 EEL = 24357.0224 VDWAALS = 52396.7411 EELEC = -485223.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7676E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 236049.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318130.7016 EKtot = 77937.8086 EPtot = -396068.5102 BOND = 1380.1986 ANGLE = 3670.5870 DIHED = 5369.5417 1-4 NB = 1779.9974 1-4 EEL = 24381.6918 VDWAALS = 52001.2358 EELEC = -484651.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 236050.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.7007 EKtot = 78132.1543 EPtot = -396263.8550 BOND = 1370.0862 ANGLE = 3713.3493 DIHED = 5386.1673 1-4 NB = 1778.9830 1-4 EEL = 24372.6775 VDWAALS = 52555.0032 EELEC = -485440.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 236051.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318131.1752 EKtot = 78231.4157 EPtot = -396362.5909 BOND = 1407.5589 ANGLE = 3734.3217 DIHED = 5385.8682 1-4 NB = 1779.2350 1-4 EEL = 24297.0146 VDWAALS = 52492.4798 EELEC = -485459.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 236052.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318132.8106 EKtot = 78414.0676 EPtot = -396546.8782 BOND = 1362.3013 ANGLE = 3693.1317 DIHED = 5387.2393 1-4 NB = 1761.4456 1-4 EEL = 24329.9070 VDWAALS = 52830.1066 EELEC = -485911.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 236053.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318133.1954 EKtot = 78273.1814 EPtot = -396406.3768 BOND = 1393.2198 ANGLE = 3745.5456 DIHED = 5383.3057 1-4 NB = 1785.5722 1-4 EEL = 24332.8297 VDWAALS = 52387.0145 EELEC = -485433.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 236054.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318130.7027 EKtot = 78009.3819 EPtot = -396140.0846 BOND = 1403.8682 ANGLE = 3749.2844 DIHED = 5364.8267 1-4 NB = 1800.9992 1-4 EEL = 24352.5213 VDWAALS = 52543.8623 EELEC = -485355.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 236055.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318131.1093 EKtot = 78226.2417 EPtot = -396357.3510 BOND = 1394.1452 ANGLE = 3767.9669 DIHED = 5397.7532 1-4 NB = 1797.6669 1-4 EEL = 24387.0238 VDWAALS = 52367.7958 EELEC = -485469.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 236056.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318133.6837 EKtot = 78194.8503 EPtot = -396328.5340 BOND = 1402.3801 ANGLE = 3692.1504 DIHED = 5355.4118 1-4 NB = 1789.7406 1-4 EEL = 24385.4542 VDWAALS = 52228.4828 EELEC = -485182.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 236057.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318129.1542 EKtot = 77863.7435 EPtot = -395992.8976 BOND = 1396.8933 ANGLE = 3806.4125 DIHED = 5362.3421 1-4 NB = 1782.8803 1-4 EEL = 24305.2354 VDWAALS = 52102.2399 EELEC = -484748.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 236058.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318129.4184 EKtot = 77987.1904 EPtot = -396116.6087 BOND = 1419.9228 ANGLE = 3828.4568 DIHED = 5368.4992 1-4 NB = 1767.4993 1-4 EEL = 24363.9622 VDWAALS = 52376.3427 EELEC = -485241.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 236059.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318131.0366 EKtot = 78010.0535 EPtot = -396141.0901 BOND = 1395.2530 ANGLE = 3804.7603 DIHED = 5370.7752 1-4 NB = 1796.5127 1-4 EEL = 24363.8974 VDWAALS = 52706.2153 EELEC = -485578.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 236060.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318131.9864 EKtot = 78425.1772 EPtot = -396557.1636 BOND = 1420.6122 ANGLE = 3722.1080 DIHED = 5367.5886 1-4 NB = 1799.2256 1-4 EEL = 24371.5778 VDWAALS = 52642.8773 EELEC = -485881.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 236061.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318131.6543 EKtot = 78088.4641 EPtot = -396220.1184 BOND = 1408.8385 ANGLE = 3792.3300 DIHED = 5382.7428 1-4 NB = 1768.1494 1-4 EEL = 24274.0982 VDWAALS = 52247.2000 EELEC = -485093.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 236062.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318132.1176 EKtot = 78488.9100 EPtot = -396621.0276 BOND = 1402.8945 ANGLE = 3741.8323 DIHED = 5396.0428 1-4 NB = 1785.2941 1-4 EEL = 24310.5636 VDWAALS = 52577.0012 EELEC = -485834.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 236063.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318133.0147 EKtot = 78177.4760 EPtot = -396310.4907 BOND = 1411.9268 ANGLE = 3746.2733 DIHED = 5425.2060 1-4 NB = 1777.4294 1-4 EEL = 24350.3509 VDWAALS = 52812.0627 EELEC = -485833.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 236064.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.5998 EKtot = 78132.8636 EPtot = -396264.4634 BOND = 1427.2540 ANGLE = 3793.7549 DIHED = 5386.0285 1-4 NB = 1793.5886 1-4 EEL = 24335.2273 VDWAALS = 52428.0374 EELEC = -485428.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 236065.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318131.1317 EKtot = 78294.4569 EPtot = -396425.5886 BOND = 1389.4535 ANGLE = 3766.5102 DIHED = 5363.0242 1-4 NB = 1791.4116 1-4 EEL = 24391.3186 VDWAALS = 52851.3355 EELEC = -485978.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 236066.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318131.7089 EKtot = 78041.7247 EPtot = -396173.4336 BOND = 1451.4935 ANGLE = 3845.4781 DIHED = 5358.6795 1-4 NB = 1765.2298 1-4 EEL = 24274.8160 VDWAALS = 52068.9398 EELEC = -484938.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 236067.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318131.8223 EKtot = 77798.4211 EPtot = -395930.2434 BOND = 1393.1327 ANGLE = 3708.2017 DIHED = 5364.2304 1-4 NB = 1791.3630 1-4 EEL = 24352.8776 VDWAALS = 52509.8675 EELEC = -485049.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 236068.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318132.6314 EKtot = 78281.6342 EPtot = -396414.2656 BOND = 1408.6068 ANGLE = 3800.4808 DIHED = 5381.8646 1-4 NB = 1782.2910 1-4 EEL = 24288.2304 VDWAALS = 52551.3651 EELEC = -485627.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 236069.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318132.0686 EKtot = 78384.2432 EPtot = -396516.3118 BOND = 1417.4290 ANGLE = 3701.8237 DIHED = 5353.6033 1-4 NB = 1803.7821 1-4 EEL = 24310.7985 VDWAALS = 52633.5290 EELEC = -485737.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 236070.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318131.6765 EKtot = 78182.8452 EPtot = -396314.5217 BOND = 1427.5535 ANGLE = 3753.3171 DIHED = 5380.9775 1-4 NB = 1785.8381 1-4 EEL = 24396.8189 VDWAALS = 52552.2738 EELEC = -485611.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 236071.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318133.3161 EKtot = 78250.2403 EPtot = -396383.5564 BOND = 1426.2787 ANGLE = 3674.1497 DIHED = 5388.7004 1-4 NB = 1778.7629 1-4 EEL = 24338.4214 VDWAALS = 52419.2651 EELEC = -485409.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 236072.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318130.7464 EKtot = 78255.2695 EPtot = -396386.0159 BOND = 1383.4063 ANGLE = 3829.0389 DIHED = 5383.7296 1-4 NB = 1815.0142 1-4 EEL = 24360.6242 VDWAALS = 53073.3328 EELEC = -486231.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 236073.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318131.6078 EKtot = 77821.9520 EPtot = -395953.5598 BOND = 1355.4187 ANGLE = 3815.9276 DIHED = 5363.6868 1-4 NB = 1826.1069 1-4 EEL = 24325.0218 VDWAALS = 52712.6952 EELEC = -485352.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 236074.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318132.1999 EKtot = 78149.8181 EPtot = -396282.0180 BOND = 1406.8808 ANGLE = 3739.9959 DIHED = 5383.5551 1-4 NB = 1774.1419 1-4 EEL = 24316.2198 VDWAALS = 52488.9062 EELEC = -485391.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 236075.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318132.0767 EKtot = 78034.7832 EPtot = -396166.8599 BOND = 1420.3653 ANGLE = 3735.2506 DIHED = 5407.5619 1-4 NB = 1779.7430 1-4 EEL = 24261.3740 VDWAALS = 52737.3859 EELEC = -485508.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 236076.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318130.7180 EKtot = 77925.3642 EPtot = -396056.0822 BOND = 1467.2349 ANGLE = 3723.7102 DIHED = 5385.7359 1-4 NB = 1781.8917 1-4 EEL = 24323.9783 VDWAALS = 52633.5931 EELEC = -485372.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 236077.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318130.3528 EKtot = 77722.8392 EPtot = -395853.1920 BOND = 1400.4307 ANGLE = 3773.0031 DIHED = 5405.4199 1-4 NB = 1796.1840 1-4 EEL = 24316.8087 VDWAALS = 52675.3626 EELEC = -485220.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 236078.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318132.0645 EKtot = 78360.3486 EPtot = -396492.4130 BOND = 1424.2667 ANGLE = 3786.5536 DIHED = 5394.1957 1-4 NB = 1804.6976 1-4 EEL = 24360.4660 VDWAALS = 52298.1132 EELEC = -485560.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6099E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 236079.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318132.1217 EKtot = 77890.4299 EPtot = -396022.5516 BOND = 1409.4186 ANGLE = 3736.9524 DIHED = 5387.5004 1-4 NB = 1771.1796 1-4 EEL = 24277.8324 VDWAALS = 53009.6462 EELEC = -485615.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 236080.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318130.5735 EKtot = 77784.6997 EPtot = -395915.2732 BOND = 1428.0114 ANGLE = 3740.1032 DIHED = 5345.2946 1-4 NB = 1798.6883 1-4 EEL = 24390.1048 VDWAALS = 53009.0731 EELEC = -485626.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 236081.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318132.0976 EKtot = 78023.2371 EPtot = -396155.3347 BOND = 1405.7280 ANGLE = 3665.9885 DIHED = 5377.9237 1-4 NB = 1807.0509 1-4 EEL = 24297.6947 VDWAALS = 52285.6787 EELEC = -484995.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 236082.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318131.3198 EKtot = 78026.4725 EPtot = -396157.7922 BOND = 1430.3631 ANGLE = 3700.1690 DIHED = 5383.2167 1-4 NB = 1767.6037 1-4 EEL = 24309.0225 VDWAALS = 52212.7246 EELEC = -484960.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 236083.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318130.5320 EKtot = 78098.1332 EPtot = -396228.6652 BOND = 1435.8004 ANGLE = 3717.1249 DIHED = 5367.2727 1-4 NB = 1752.8173 1-4 EEL = 24266.7217 VDWAALS = 52284.5085 EELEC = -485052.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 236084.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318132.3218 EKtot = 78200.5015 EPtot = -396332.8233 BOND = 1410.2591 ANGLE = 3764.2761 DIHED = 5383.9202 1-4 NB = 1809.1509 1-4 EEL = 24360.4802 VDWAALS = 52484.4749 EELEC = -485545.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 236085.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318130.8286 EKtot = 78124.3949 EPtot = -396255.2235 BOND = 1384.3391 ANGLE = 3716.0977 DIHED = 5327.3363 1-4 NB = 1787.8001 1-4 EEL = 24407.4790 VDWAALS = 52163.8790 EELEC = -485042.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 236086.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318130.8185 EKtot = 77916.1317 EPtot = -396046.9503 BOND = 1382.6364 ANGLE = 3679.9083 DIHED = 5345.5187 1-4 NB = 1815.3176 1-4 EEL = 24421.4474 VDWAALS = 52044.2775 EELEC = -484736.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 236087.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318130.0704 EKtot = 78217.9128 EPtot = -396347.9832 BOND = 1379.3413 ANGLE = 3708.9420 DIHED = 5349.6859 1-4 NB = 1787.5081 1-4 EEL = 24301.0876 VDWAALS = 51891.6762 EELEC = -484766.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 236088.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318131.3247 EKtot = 78086.2031 EPtot = -396217.5277 BOND = 1405.7975 ANGLE = 3644.8750 DIHED = 5352.2239 1-4 NB = 1787.7303 1-4 EEL = 24317.3596 VDWAALS = 52318.5548 EELEC = -485044.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 236089.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318130.9869 EKtot = 78002.1117 EPtot = -396133.0985 BOND = 1397.6406 ANGLE = 3696.1864 DIHED = 5412.4326 1-4 NB = 1809.7195 1-4 EEL = 24332.3375 VDWAALS = 52890.4152 EELEC = -485671.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 236090.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318131.0419 EKtot = 78084.2346 EPtot = -396215.2766 BOND = 1412.4309 ANGLE = 3669.1064 DIHED = 5338.6186 1-4 NB = 1777.0002 1-4 EEL = 24337.5537 VDWAALS = 52580.5096 EELEC = -485330.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 236091.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318130.7335 EKtot = 78157.7758 EPtot = -396288.5092 BOND = 1379.3782 ANGLE = 3648.8143 DIHED = 5373.9340 1-4 NB = 1784.8800 1-4 EEL = 24348.4436 VDWAALS = 52614.9771 EELEC = -485438.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 236092.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318133.5087 EKtot = 78171.2492 EPtot = -396304.7579 BOND = 1372.8249 ANGLE = 3576.1782 DIHED = 5362.4096 1-4 NB = 1786.6689 1-4 EEL = 24334.6629 VDWAALS = 52271.6621 EELEC = -485009.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 236093.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318130.2341 EKtot = 77854.4970 EPtot = -395984.7311 BOND = 1406.4805 ANGLE = 3714.8722 DIHED = 5354.2117 1-4 NB = 1797.7969 1-4 EEL = 24267.8799 VDWAALS = 52551.1059 EELEC = -485077.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 236094.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318132.3529 EKtot = 77877.6033 EPtot = -396009.9562 BOND = 1350.5081 ANGLE = 3733.3892 DIHED = 5414.5252 1-4 NB = 1801.4428 1-4 EEL = 24337.0503 VDWAALS = 52399.9352 EELEC = -485046.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 236095.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318131.0951 EKtot = 78183.7816 EPtot = -396314.8768 BOND = 1439.2323 ANGLE = 3698.0640 DIHED = 5355.8704 1-4 NB = 1792.9796 1-4 EEL = 24302.0352 VDWAALS = 52268.4060 EELEC = -485171.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 236096.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318130.9222 EKtot = 78096.9939 EPtot = -396227.9162 BOND = 1435.9322 ANGLE = 3661.5098 DIHED = 5354.7433 1-4 NB = 1789.6522 1-4 EEL = 24328.7026 VDWAALS = 52916.1480 EELEC = -485714.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 236097.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318132.4258 EKtot = 78203.6885 EPtot = -396336.1142 BOND = 1344.3115 ANGLE = 3645.5163 DIHED = 5378.6618 1-4 NB = 1805.7455 1-4 EEL = 24363.9811 VDWAALS = 52194.3970 EELEC = -485068.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 236098.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318131.0872 EKtot = 77990.9941 EPtot = -396122.0813 BOND = 1385.5101 ANGLE = 3697.6977 DIHED = 5401.9530 1-4 NB = 1775.5155 1-4 EEL = 24306.7203 VDWAALS = 52268.9258 EELEC = -484958.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 236099.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318132.0191 EKtot = 78140.8167 EPtot = -396272.8357 BOND = 1400.2258 ANGLE = 3632.0984 DIHED = 5358.4136 1-4 NB = 1818.9271 1-4 EEL = 24382.5195 VDWAALS = 52125.5016 EELEC = -484990.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 236100.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.6219 EKtot = 78047.3972 EPtot = -396180.0192 BOND = 1368.8552 ANGLE = 3655.7125 DIHED = 5391.8008 1-4 NB = 1781.7325 1-4 EEL = 24417.8272 VDWAALS = 52177.7001 EELEC = -484973.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 236101.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318130.9598 EKtot = 78166.2063 EPtot = -396297.1661 BOND = 1356.3557 ANGLE = 3666.9157 DIHED = 5344.5809 1-4 NB = 1814.4745 1-4 EEL = 24391.8205 VDWAALS = 51915.2353 EELEC = -484786.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 236102.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318131.4922 EKtot = 77967.2656 EPtot = -396098.7578 BOND = 1407.4801 ANGLE = 3714.5944 DIHED = 5385.2945 1-4 NB = 1789.8261 1-4 EEL = 24461.3964 VDWAALS = 52649.0664 EELEC = -485506.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 236103.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318132.2879 EKtot = 78240.3533 EPtot = -396372.6412 BOND = 1419.2847 ANGLE = 3690.3461 DIHED = 5366.4793 1-4 NB = 1784.6813 1-4 EEL = 24424.9586 VDWAALS = 52404.7739 EELEC = -485463.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 236104.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.3875 EKtot = 78097.8409 EPtot = -396230.2284 BOND = 1393.5684 ANGLE = 3722.7968 DIHED = 5353.4129 1-4 NB = 1791.1868 1-4 EEL = 24379.5532 VDWAALS = 52839.2170 EELEC = -485709.9635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 236105.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318132.0487 EKtot = 78288.1697 EPtot = -396420.2184 BOND = 1404.8003 ANGLE = 3672.4933 DIHED = 5368.7046 1-4 NB = 1782.1591 1-4 EEL = 24368.8485 VDWAALS = 52582.9021 EELEC = -485600.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 236106.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318131.2529 EKtot = 78249.2279 EPtot = -396380.4808 BOND = 1412.6031 ANGLE = 3639.9394 DIHED = 5368.1214 1-4 NB = 1807.6763 1-4 EEL = 24358.0119 VDWAALS = 52918.1637 EELEC = -485884.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 236107.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318130.4418 EKtot = 77951.8115 EPtot = -396082.2533 BOND = 1368.9585 ANGLE = 3679.7770 DIHED = 5384.1165 1-4 NB = 1793.4372 1-4 EEL = 24381.2136 VDWAALS = 52016.3890 EELEC = -484706.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 236108.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318131.1168 EKtot = 78262.3154 EPtot = -396393.4322 BOND = 1394.5366 ANGLE = 3712.8295 DIHED = 5354.5879 1-4 NB = 1768.7866 1-4 EEL = 24379.6351 VDWAALS = 52094.9525 EELEC = -485098.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 236109.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.5282 EKtot = 78046.6756 EPtot = -396177.2038 BOND = 1424.1688 ANGLE = 3692.3877 DIHED = 5360.8736 1-4 NB = 1754.3063 1-4 EEL = 24351.9136 VDWAALS = 52462.0169 EELEC = -485222.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 236110.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318132.3691 EKtot = 78208.8829 EPtot = -396341.2520 BOND = 1405.3152 ANGLE = 3697.4215 DIHED = 5319.4744 1-4 NB = 1812.4565 1-4 EEL = 24298.2152 VDWAALS = 53112.7313 EELEC = -485986.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 236111.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318131.0662 EKtot = 78237.2845 EPtot = -396368.3507 BOND = 1377.9045 ANGLE = 3682.3842 DIHED = 5338.6619 1-4 NB = 1766.8035 1-4 EEL = 24390.7054 VDWAALS = 52405.3767 EELEC = -485330.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 236112.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318130.6980 EKtot = 77983.1064 EPtot = -396113.8045 BOND = 1389.8068 ANGLE = 3718.4585 DIHED = 5363.4737 1-4 NB = 1790.5942 1-4 EEL = 24342.9230 VDWAALS = 51993.8394 EELEC = -484712.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 236113.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318130.5440 EKtot = 77869.4767 EPtot = -396000.0207 BOND = 1390.8892 ANGLE = 3718.5579 DIHED = 5364.9219 1-4 NB = 1758.1548 1-4 EEL = 24331.1444 VDWAALS = 52767.2890 EELEC = -485330.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 236114.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318130.7283 EKtot = 77960.5392 EPtot = -396091.2674 BOND = 1455.3184 ANGLE = 3762.2697 DIHED = 5360.8160 1-4 NB = 1776.9004 1-4 EEL = 24297.3200 VDWAALS = 52449.9700 EELEC = -485193.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 236115.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318131.6937 EKtot = 77792.6126 EPtot = -395924.3063 BOND = 1465.7073 ANGLE = 3697.2727 DIHED = 5426.3296 1-4 NB = 1782.3991 1-4 EEL = 24329.5489 VDWAALS = 52110.8104 EELEC = -484736.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2545E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 236116.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318131.9713 EKtot = 78438.1893 EPtot = -396570.1607 BOND = 1425.9723 ANGLE = 3735.9988 DIHED = 5366.9147 1-4 NB = 1775.4620 1-4 EEL = 24316.2942 VDWAALS = 52498.4293 EELEC = -485689.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 236117.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.9740 EKtot = 78205.2078 EPtot = -396337.1818 BOND = 1383.0499 ANGLE = 3739.4141 DIHED = 5355.0754 1-4 NB = 1759.4095 1-4 EEL = 24329.6742 VDWAALS = 52349.5822 EELEC = -485253.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 236118.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318131.6550 EKtot = 77887.3320 EPtot = -396018.9870 BOND = 1383.4952 ANGLE = 3704.7409 DIHED = 5373.9982 1-4 NB = 1772.8448 1-4 EEL = 24351.3938 VDWAALS = 52269.7942 EELEC = -484875.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 236119.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.0119 EKtot = 78167.5030 EPtot = -396298.5149 BOND = 1424.5693 ANGLE = 3767.8478 DIHED = 5363.8883 1-4 NB = 1777.3724 1-4 EEL = 24295.0690 VDWAALS = 53202.6163 EELEC = -486129.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9162E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 236120.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318132.6006 EKtot = 78133.6559 EPtot = -396266.2566 BOND = 1389.2870 ANGLE = 3710.5201 DIHED = 5352.0423 1-4 NB = 1796.1638 1-4 EEL = 24437.0110 VDWAALS = 52568.3980 EELEC = -485519.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 236121.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318131.7651 EKtot = 77984.4024 EPtot = -396116.1675 BOND = 1422.3663 ANGLE = 3810.8452 DIHED = 5360.9399 1-4 NB = 1784.2054 1-4 EEL = 24287.9548 VDWAALS = 52344.7082 EELEC = -485127.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 236122.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318132.3952 EKtot = 78005.4351 EPtot = -396137.8303 BOND = 1441.8079 ANGLE = 3672.9200 DIHED = 5353.2025 1-4 NB = 1772.8524 1-4 EEL = 24352.5224 VDWAALS = 52900.1955 EELEC = -485631.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 236123.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318130.6636 EKtot = 78062.7748 EPtot = -396193.4384 BOND = 1433.9964 ANGLE = 3708.7919 DIHED = 5385.2972 1-4 NB = 1796.9287 1-4 EEL = 24423.9568 VDWAALS = 52195.3211 EELEC = -485137.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 236124.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318132.0121 EKtot = 78013.9815 EPtot = -396145.9936 BOND = 1404.1605 ANGLE = 3751.0738 DIHED = 5400.7153 1-4 NB = 1816.5473 1-4 EEL = 24397.8608 VDWAALS = 52384.3192 EELEC = -485300.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 236125.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318131.4775 EKtot = 77914.0766 EPtot = -396045.5541 BOND = 1421.2465 ANGLE = 3833.9924 DIHED = 5376.9433 1-4 NB = 1785.7561 1-4 EEL = 24313.6520 VDWAALS = 53273.5336 EELEC = -486050.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 236126.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.4216 EKtot = 78031.9372 EPtot = -396164.3588 BOND = 1448.1910 ANGLE = 3706.2983 DIHED = 5389.4526 1-4 NB = 1790.0192 1-4 EEL = 24373.3271 VDWAALS = 52714.8924 EELEC = -485586.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 236127.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318132.3377 EKtot = 78119.1338 EPtot = -396251.4715 BOND = 1434.9769 ANGLE = 3701.1611 DIHED = 5350.6881 1-4 NB = 1782.3390 1-4 EEL = 24306.0747 VDWAALS = 52412.4203 EELEC = -485239.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 236128.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318130.7132 EKtot = 78167.1273 EPtot = -396297.8406 BOND = 1428.5036 ANGLE = 3776.4846 DIHED = 5372.7492 1-4 NB = 1781.4313 1-4 EEL = 24370.1053 VDWAALS = 52538.7561 EELEC = -485565.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 236129.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318132.0493 EKtot = 78092.8429 EPtot = -396224.8921 BOND = 1406.4461 ANGLE = 3738.2883 DIHED = 5386.1410 1-4 NB = 1825.9979 1-4 EEL = 24402.7715 VDWAALS = 52755.3410 EELEC = -485739.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 236130.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318132.0884 EKtot = 78026.0702 EPtot = -396158.1586 BOND = 1391.6630 ANGLE = 3751.5994 DIHED = 5428.7957 1-4 NB = 1781.9542 1-4 EEL = 24392.5589 VDWAALS = 52432.0165 EELEC = -485336.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 236131.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318132.0921 EKtot = 78233.2299 EPtot = -396365.3220 BOND = 1407.3225 ANGLE = 3754.8936 DIHED = 5439.4167 1-4 NB = 1814.1399 1-4 EEL = 24341.2642 VDWAALS = 52158.8227 EELEC = -485281.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 236132.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318132.5383 EKtot = 78568.5047 EPtot = -396701.0430 BOND = 1382.8726 ANGLE = 3727.1025 DIHED = 5392.7042 1-4 NB = 1809.8050 1-4 EEL = 24373.4906 VDWAALS = 52996.6480 EELEC = -486383.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 236133.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318131.8203 EKtot = 78268.4335 EPtot = -396400.2538 BOND = 1365.0232 ANGLE = 3743.4348 DIHED = 5413.5110 1-4 NB = 1775.5207 1-4 EEL = 24449.7439 VDWAALS = 52511.9595 EELEC = -485659.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 236134.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318132.0763 EKtot = 78291.7585 EPtot = -396423.8348 BOND = 1369.0453 ANGLE = 3786.3975 DIHED = 5350.1536 1-4 NB = 1752.6672 1-4 EEL = 24389.0926 VDWAALS = 52427.9571 EELEC = -485499.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 236135.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318130.9723 EKtot = 77952.9767 EPtot = -396083.9489 BOND = 1401.9087 ANGLE = 3699.3757 DIHED = 5393.5061 1-4 NB = 1796.3045 1-4 EEL = 24400.2435 VDWAALS = 52198.2007 EELEC = -484973.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 236136.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318130.5868 EKtot = 78253.9288 EPtot = -396384.5156 BOND = 1384.2677 ANGLE = 3763.2569 DIHED = 5338.0090 1-4 NB = 1803.5427 1-4 EEL = 24341.5467 VDWAALS = 52555.9208 EELEC = -485571.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 236137.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318132.1760 EKtot = 78366.3422 EPtot = -396498.5181 BOND = 1431.6329 ANGLE = 3677.9876 DIHED = 5396.5841 1-4 NB = 1808.6157 1-4 EEL = 24402.5116 VDWAALS = 52569.0590 EELEC = -485784.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 236138.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318130.5063 EKtot = 78033.8530 EPtot = -396164.3593 BOND = 1378.7244 ANGLE = 3747.0771 DIHED = 5421.9894 1-4 NB = 1814.1713 1-4 EEL = 24339.8878 VDWAALS = 52315.5960 EELEC = -485181.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 236139.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318130.9718 EKtot = 78065.6291 EPtot = -396196.6009 BOND = 1466.9960 ANGLE = 3776.3838 DIHED = 5374.0913 1-4 NB = 1759.3296 1-4 EEL = 24311.2330 VDWAALS = 52593.7834 EELEC = -485478.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 236140.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318134.0163 EKtot = 78371.1045 EPtot = -396505.1208 BOND = 1355.5277 ANGLE = 3792.6053 DIHED = 5376.5786 1-4 NB = 1783.7272 1-4 EEL = 24364.2859 VDWAALS = 52477.6675 EELEC = -485655.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 236141.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318130.9690 EKtot = 77978.1717 EPtot = -396109.1407 BOND = 1362.7451 ANGLE = 3800.4059 DIHED = 5357.7773 1-4 NB = 1778.5567 1-4 EEL = 24392.7792 VDWAALS = 52042.2948 EELEC = -484843.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 236142.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318132.1913 EKtot = 77997.1111 EPtot = -396129.3024 BOND = 1390.9499 ANGLE = 3805.2379 DIHED = 5368.3280 1-4 NB = 1786.1432 1-4 EEL = 24307.2876 VDWAALS = 52051.0193 EELEC = -484838.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 236143.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318130.6734 EKtot = 78019.8755 EPtot = -396150.5489 BOND = 1392.7251 ANGLE = 3686.6030 DIHED = 5385.2667 1-4 NB = 1783.2051 1-4 EEL = 24381.8844 VDWAALS = 52619.9518 EELEC = -485400.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 236144.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318130.5735 EKtot = 77827.1563 EPtot = -395957.7298 BOND = 1387.8690 ANGLE = 3672.7962 DIHED = 5393.2913 1-4 NB = 1770.3229 1-4 EEL = 24287.1479 VDWAALS = 52400.1798 EELEC = -484869.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 236145.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318130.9318 EKtot = 77929.6213 EPtot = -396060.5530 BOND = 1417.0775 ANGLE = 3666.3919 DIHED = 5373.4663 1-4 NB = 1797.0525 1-4 EEL = 24322.8920 VDWAALS = 52889.5699 EELEC = -485527.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 236146.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318130.6196 EKtot = 78195.1799 EPtot = -396325.7995 BOND = 1397.4994 ANGLE = 3760.8856 DIHED = 5403.5870 1-4 NB = 1752.7914 1-4 EEL = 24295.7853 VDWAALS = 52689.8016 EELEC = -485626.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 236147.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.2316 EKtot = 78108.8538 EPtot = -396242.0854 BOND = 1390.6496 ANGLE = 3655.5677 DIHED = 5386.5372 1-4 NB = 1815.7571 1-4 EEL = 24392.6422 VDWAALS = 52585.2672 EELEC = -485468.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 236148.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318131.5912 EKtot = 78321.4045 EPtot = -396452.9957 BOND = 1388.8458 ANGLE = 3726.0373 DIHED = 5375.5163 1-4 NB = 1782.0205 1-4 EEL = 24284.5963 VDWAALS = 52621.0380 EELEC = -485631.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 236149.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318133.0289 EKtot = 78333.5691 EPtot = -396466.5980 BOND = 1422.1369 ANGLE = 3677.3746 DIHED = 5356.2524 1-4 NB = 1809.3594 1-4 EEL = 24395.8068 VDWAALS = 52755.8004 EELEC = -485883.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 236150.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318131.6869 EKtot = 77979.2074 EPtot = -396110.8943 BOND = 1380.9170 ANGLE = 3681.0615 DIHED = 5366.6931 1-4 NB = 1806.8503 1-4 EEL = 24349.8458 VDWAALS = 52602.6704 EELEC = -485298.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 236151.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318129.2353 EKtot = 77792.6034 EPtot = -395921.8386 BOND = 1411.9017 ANGLE = 3679.3040 DIHED = 5341.5438 1-4 NB = 1792.7346 1-4 EEL = 24314.3429 VDWAALS = 52559.6920 EELEC = -485021.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 236152.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318130.8611 EKtot = 78019.5026 EPtot = -396150.3637 BOND = 1407.0235 ANGLE = 3704.3437 DIHED = 5390.9468 1-4 NB = 1770.4972 1-4 EEL = 24380.4248 VDWAALS = 52196.3495 EELEC = -484999.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 236153.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318131.6931 EKtot = 78401.9071 EPtot = -396533.6002 BOND = 1376.6008 ANGLE = 3726.0692 DIHED = 5392.2888 1-4 NB = 1779.1220 1-4 EEL = 24344.4936 VDWAALS = 52547.4687 EELEC = -485699.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 236154.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318132.9977 EKtot = 78362.7160 EPtot = -396495.7137 BOND = 1409.7073 ANGLE = 3690.4718 DIHED = 5345.0146 1-4 NB = 1772.3853 1-4 EEL = 24264.5647 VDWAALS = 52385.7660 EELEC = -485363.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 236155.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318130.6208 EKtot = 78516.1261 EPtot = -396646.7468 BOND = 1401.0202 ANGLE = 3746.6806 DIHED = 5338.1578 1-4 NB = 1808.6761 1-4 EEL = 24337.4805 VDWAALS = 52194.9088 EELEC = -485473.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 236156.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318130.6821 EKtot = 77965.4498 EPtot = -396096.1320 BOND = 1393.2993 ANGLE = 3774.9345 DIHED = 5429.7925 1-4 NB = 1812.1823 1-4 EEL = 24357.2154 VDWAALS = 52981.2745 EELEC = -485844.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 236157.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.7210 EKtot = 78143.3013 EPtot = -396275.0223 BOND = 1383.2328 ANGLE = 3812.4826 DIHED = 5356.9242 1-4 NB = 1774.5940 1-4 EEL = 24321.4386 VDWAALS = 52545.9799 EELEC = -485469.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 236158.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318132.3451 EKtot = 78224.4755 EPtot = -396356.8206 BOND = 1395.9473 ANGLE = 3652.0863 DIHED = 5354.0579 1-4 NB = 1803.2140 1-4 EEL = 24373.3214 VDWAALS = 52974.8183 EELEC = -485910.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 236159.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318129.8263 EKtot = 78005.0004 EPtot = -396134.8267 BOND = 1356.7213 ANGLE = 3729.6582 DIHED = 5383.4098 1-4 NB = 1840.0138 1-4 EEL = 24433.3699 VDWAALS = 52680.3902 EELEC = -485558.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 236160.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318131.1847 EKtot = 78483.0649 EPtot = -396614.2496 BOND = 1402.4604 ANGLE = 3702.9254 DIHED = 5366.7575 1-4 NB = 1766.3875 1-4 EEL = 24307.4905 VDWAALS = 52756.5595 EELEC = -485916.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 236161.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318130.6757 EKtot = 78089.5271 EPtot = -396220.2028 BOND = 1398.1034 ANGLE = 3760.8707 DIHED = 5362.6835 1-4 NB = 1802.6534 1-4 EEL = 24340.9885 VDWAALS = 52289.9103 EELEC = -485175.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 236162.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318131.5995 EKtot = 78388.3167 EPtot = -396519.9162 BOND = 1455.4795 ANGLE = 3633.6693 DIHED = 5333.8625 1-4 NB = 1788.2335 1-4 EEL = 24306.9996 VDWAALS = 52826.5258 EELEC = -485864.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 236163.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318130.5327 EKtot = 78064.6624 EPtot = -396195.1951 BOND = 1375.7292 ANGLE = 3806.1690 DIHED = 5342.7665 1-4 NB = 1785.9508 1-4 EEL = 24390.0070 VDWAALS = 52461.6437 EELEC = -485357.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3366E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 236164.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.3741 EKtot = 78132.1368 EPtot = -396263.5109 BOND = 1420.6720 ANGLE = 3702.0995 DIHED = 5360.3025 1-4 NB = 1814.4887 1-4 EEL = 24363.0837 VDWAALS = 52784.1139 EELEC = -485708.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 236165.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318130.7725 EKtot = 77833.7531 EPtot = -395964.5256 BOND = 1438.0817 ANGLE = 3667.4056 DIHED = 5367.4743 1-4 NB = 1780.3842 1-4 EEL = 24344.9513 VDWAALS = 52358.3658 EELEC = -484921.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 236166.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318131.5998 EKtot = 78015.5458 EPtot = -396147.1456 BOND = 1415.3160 ANGLE = 3673.9936 DIHED = 5361.7522 1-4 NB = 1789.9909 1-4 EEL = 24319.6909 VDWAALS = 52088.2804 EELEC = -484796.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 236167.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318131.3448 EKtot = 78401.0107 EPtot = -396532.3556 BOND = 1357.8953 ANGLE = 3728.4613 DIHED = 5364.4448 1-4 NB = 1780.3109 1-4 EEL = 24297.3576 VDWAALS = 52798.4243 EELEC = -485859.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 236168.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318131.1394 EKtot = 77912.2742 EPtot = -396043.4136 BOND = 1352.0627 ANGLE = 3653.9812 DIHED = 5338.6697 1-4 NB = 1771.4643 1-4 EEL = 24370.9401 VDWAALS = 52555.6781 EELEC = -485086.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 236169.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318130.6667 EKtot = 77903.7925 EPtot = -396034.4592 BOND = 1392.6710 ANGLE = 3713.9960 DIHED = 5401.9271 1-4 NB = 1735.6490 1-4 EEL = 24161.0021 VDWAALS = 52828.4525 EELEC = -485268.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 236170.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318130.4160 EKtot = 77940.9370 EPtot = -396071.3529 BOND = 1357.2899 ANGLE = 3653.8153 DIHED = 5372.2355 1-4 NB = 1786.5746 1-4 EEL = 24394.4035 VDWAALS = 52110.4347 EELEC = -484746.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 236171.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318130.8537 EKtot = 78204.6702 EPtot = -396335.5240 BOND = 1423.6426 ANGLE = 3716.5814 DIHED = 5359.4170 1-4 NB = 1785.4181 1-4 EEL = 24318.7069 VDWAALS = 52811.5680 EELEC = -485750.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 236172.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318131.0936 EKtot = 78319.7127 EPtot = -396450.8063 BOND = 1428.9844 ANGLE = 3686.9755 DIHED = 5342.8643 1-4 NB = 1802.9336 1-4 EEL = 24305.8394 VDWAALS = 52660.0884 EELEC = -485678.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 236173.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318130.4000 EKtot = 78140.8092 EPtot = -396271.2093 BOND = 1346.4446 ANGLE = 3672.0776 DIHED = 5363.4524 1-4 NB = 1786.7441 1-4 EEL = 24416.0242 VDWAALS = 52900.8506 EELEC = -485756.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6919E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 236174.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318130.1966 EKtot = 77909.0552 EPtot = -396039.2517 BOND = 1400.9561 ANGLE = 3635.3274 DIHED = 5377.3692 1-4 NB = 1812.1826 1-4 EEL = 24397.8932 VDWAALS = 52444.3390 EELEC = -485107.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 236175.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318131.5762 EKtot = 78341.1818 EPtot = -396472.7580 BOND = 1373.4309 ANGLE = 3673.8035 DIHED = 5408.5592 1-4 NB = 1771.8199 1-4 EEL = 24336.0242 VDWAALS = 52247.0156 EELEC = -485283.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 236176.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318131.7080 EKtot = 78065.1719 EPtot = -396196.8799 BOND = 1407.5323 ANGLE = 3715.5364 DIHED = 5375.4615 1-4 NB = 1774.5531 1-4 EEL = 24365.0841 VDWAALS = 52623.6654 EELEC = -485458.7127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 236177.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318132.3899 EKtot = 78452.6104 EPtot = -396585.0003 BOND = 1374.3420 ANGLE = 3655.2568 DIHED = 5344.6501 1-4 NB = 1786.6468 1-4 EEL = 24348.0602 VDWAALS = 52712.4301 EELEC = -485806.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 236178.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318131.4572 EKtot = 78189.0221 EPtot = -396320.4793 BOND = 1470.2994 ANGLE = 3621.0604 DIHED = 5343.8528 1-4 NB = 1771.2259 1-4 EEL = 24315.3948 VDWAALS = 52462.1331 EELEC = -485304.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 236179.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.1316 EKtot = 78263.1911 EPtot = -396395.3228 BOND = 1356.0163 ANGLE = 3673.0723 DIHED = 5332.4234 1-4 NB = 1790.3398 1-4 EEL = 24401.6379 VDWAALS = 52293.5451 EELEC = -485242.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 236180.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318131.2755 EKtot = 77993.1106 EPtot = -396124.3861 BOND = 1437.4202 ANGLE = 3727.1939 DIHED = 5345.4241 1-4 NB = 1771.6562 1-4 EEL = 24364.2984 VDWAALS = 52766.4229 EELEC = -485536.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 236181.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318130.4824 EKtot = 78185.7693 EPtot = -396316.2517 BOND = 1371.6226 ANGLE = 3757.6785 DIHED = 5382.2751 1-4 NB = 1790.5783 1-4 EEL = 24386.0174 VDWAALS = 53131.5863 EELEC = -486136.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 236182.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318132.1883 EKtot = 78378.4611 EPtot = -396510.6494 BOND = 1418.0737 ANGLE = 3709.9442 DIHED = 5346.7486 1-4 NB = 1772.9401 1-4 EEL = 24353.5167 VDWAALS = 52648.5373 EELEC = -485760.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 236183.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318130.8760 EKtot = 77931.6104 EPtot = -396062.4864 BOND = 1424.4216 ANGLE = 3746.7826 DIHED = 5362.8836 1-4 NB = 1745.8174 1-4 EEL = 24308.7780 VDWAALS = 51938.5092 EELEC = -484589.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 236184.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318133.7665 EKtot = 77913.7128 EPtot = -396047.4793 BOND = 1343.3733 ANGLE = 3653.9383 DIHED = 5373.8241 1-4 NB = 1799.5546 1-4 EEL = 24354.7989 VDWAALS = 52584.0263 EELEC = -485156.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 236185.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318130.9462 EKtot = 78085.6396 EPtot = -396216.5858 BOND = 1432.7260 ANGLE = 3729.9353 DIHED = 5356.8331 1-4 NB = 1770.1883 1-4 EEL = 24431.7570 VDWAALS = 52063.9429 EELEC = -485001.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 236186.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318132.7371 EKtot = 78456.4181 EPtot = -396589.1552 BOND = 1406.5402 ANGLE = 3667.6528 DIHED = 5375.4623 1-4 NB = 1800.8372 1-4 EEL = 24364.7729 VDWAALS = 53019.8742 EELEC = -486224.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 236187.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318131.6398 EKtot = 77997.8556 EPtot = -396129.4954 BOND = 1476.6443 ANGLE = 3646.4656 DIHED = 5373.3769 1-4 NB = 1768.5035 1-4 EEL = 24378.2757 VDWAALS = 52329.6904 EELEC = -485102.4518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 236188.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318131.7738 EKtot = 78233.9618 EPtot = -396365.7355 BOND = 1351.7136 ANGLE = 3743.6571 DIHED = 5357.0832 1-4 NB = 1774.9291 1-4 EEL = 24316.9487 VDWAALS = 52508.5522 EELEC = -485418.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 236189.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318131.3356 EKtot = 78222.2716 EPtot = -396353.6072 BOND = 1377.9842 ANGLE = 3704.7368 DIHED = 5359.2886 1-4 NB = 1783.7804 1-4 EEL = 24361.7772 VDWAALS = 52327.4618 EELEC = -485268.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 236190.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318130.6340 EKtot = 78111.8384 EPtot = -396242.4725 BOND = 1377.2810 ANGLE = 3809.7173 DIHED = 5404.6425 1-4 NB = 1797.0389 1-4 EEL = 24331.0164 VDWAALS = 52058.1083 EELEC = -485020.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 236191.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318130.7270 EKtot = 77992.5098 EPtot = -396123.2368 BOND = 1415.7723 ANGLE = 3765.2431 DIHED = 5375.0916 1-4 NB = 1798.4751 1-4 EEL = 24297.8242 VDWAALS = 52499.4230 EELEC = -485275.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 236192.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318129.6039 EKtot = 78426.8141 EPtot = -396556.4180 BOND = 1398.7016 ANGLE = 3683.7672 DIHED = 5369.9546 1-4 NB = 1809.9460 1-4 EEL = 24388.3006 VDWAALS = 53290.2867 EELEC = -486497.3747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 236193.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318130.9767 EKtot = 78096.2929 EPtot = -396227.2696 BOND = 1391.8238 ANGLE = 3675.2691 DIHED = 5386.6692 1-4 NB = 1795.8861 1-4 EEL = 24372.4633 VDWAALS = 52731.0980 EELEC = -485580.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 236194.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318132.1400 EKtot = 78242.4732 EPtot = -396374.6132 BOND = 1372.6896 ANGLE = 3646.3519 DIHED = 5372.8554 1-4 NB = 1779.5830 1-4 EEL = 24306.9554 VDWAALS = 52727.0393 EELEC = -485580.0878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 236195.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318131.7922 EKtot = 78310.2297 EPtot = -396442.0219 BOND = 1412.4426 ANGLE = 3662.2261 DIHED = 5410.6413 1-4 NB = 1778.2014 1-4 EEL = 24382.0613 VDWAALS = 52536.0437 EELEC = -485623.6383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 236196.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.3136 EKtot = 78106.0643 EPtot = -396237.3780 BOND = 1364.2338 ANGLE = 3768.2982 DIHED = 5391.1211 1-4 NB = 1788.0219 1-4 EEL = 24375.9932 VDWAALS = 52390.9307 EELEC = -485315.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 236197.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318131.3917 EKtot = 78285.3285 EPtot = -396416.7202 BOND = 1398.3807 ANGLE = 3714.1676 DIHED = 5368.6812 1-4 NB = 1773.0239 1-4 EEL = 24375.8358 VDWAALS = 52036.0199 EELEC = -485082.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 236198.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318130.3214 EKtot = 77869.4341 EPtot = -395999.7555 BOND = 1401.0364 ANGLE = 3735.8519 DIHED = 5371.1522 1-4 NB = 1786.5959 1-4 EEL = 24320.5669 VDWAALS = 52730.3701 EELEC = -485345.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 236199.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318130.0748 EKtot = 78081.2876 EPtot = -396211.3624 BOND = 1405.3423 ANGLE = 3691.1776 DIHED = 5362.8094 1-4 NB = 1786.9405 1-4 EEL = 24307.2903 VDWAALS = 52558.2711 EELEC = -485323.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 236200.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318132.0324 EKtot = 78349.2067 EPtot = -396481.2392 BOND = 1384.9488 ANGLE = 3700.0758 DIHED = 5377.8820 1-4 NB = 1795.1318 1-4 EEL = 24385.1744 VDWAALS = 52794.6799 EELEC = -485919.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6049E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 236201.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318131.6708 EKtot = 78063.5370 EPtot = -396195.2077 BOND = 1365.0170 ANGLE = 3677.4970 DIHED = 5398.9099 1-4 NB = 1814.6824 1-4 EEL = 24383.0484 VDWAALS = 52192.1672 EELEC = -485026.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 236202.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318132.1726 EKtot = 78308.9405 EPtot = -396441.1131 BOND = 1403.2634 ANGLE = 3699.5456 DIHED = 5425.7629 1-4 NB = 1763.6432 1-4 EEL = 24330.4751 VDWAALS = 52778.3625 EELEC = -485842.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 236203.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318131.7007 EKtot = 78231.3325 EPtot = -396363.0333 BOND = 1419.8816 ANGLE = 3687.7113 DIHED = 5350.0928 1-4 NB = 1768.5022 1-4 EEL = 24316.7278 VDWAALS = 52575.9574 EELEC = -485481.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 236204.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318132.0198 EKtot = 78213.2248 EPtot = -396345.2446 BOND = 1376.3405 ANGLE = 3745.7302 DIHED = 5318.1243 1-4 NB = 1786.9354 1-4 EEL = 24286.6008 VDWAALS = 52863.1347 EELEC = -485722.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 236205.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318128.9173 EKtot = 77704.2748 EPtot = -395833.1921 BOND = 1397.2260 ANGLE = 3730.4592 DIHED = 5398.2011 1-4 NB = 1808.8079 1-4 EEL = 24373.5809 VDWAALS = 52262.6273 EELEC = -484804.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 236206.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318129.9960 EKtot = 77862.3670 EPtot = -395992.3629 BOND = 1414.8167 ANGLE = 3759.3554 DIHED = 5354.0569 1-4 NB = 1775.3813 1-4 EEL = 24315.6551 VDWAALS = 52669.2708 EELEC = -485280.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 236207.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318131.3990 EKtot = 77785.0678 EPtot = -395916.4668 BOND = 1359.2348 ANGLE = 3729.8255 DIHED = 5378.4234 1-4 NB = 1797.9895 1-4 EEL = 24261.2852 VDWAALS = 52246.4877 EELEC = -484689.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 236208.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318129.9000 EKtot = 77983.4483 EPtot = -396113.3483 BOND = 1384.4748 ANGLE = 3741.9674 DIHED = 5336.7147 1-4 NB = 1770.6152 1-4 EEL = 24298.7786 VDWAALS = 51905.7167 EELEC = -484551.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 236209.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318129.9864 EKtot = 78120.7810 EPtot = -396250.7674 BOND = 1439.7875 ANGLE = 3723.0711 DIHED = 5395.5286 1-4 NB = 1788.2910 1-4 EEL = 24295.4369 VDWAALS = 52379.3862 EELEC = -485272.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 236210.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318131.0122 EKtot = 78063.3233 EPtot = -396194.3354 BOND = 1330.4471 ANGLE = 3713.5697 DIHED = 5397.0809 1-4 NB = 1796.5604 1-4 EEL = 24343.3450 VDWAALS = 52483.0077 EELEC = -485258.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 236211.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318130.1086 EKtot = 78172.7178 EPtot = -396302.8264 BOND = 1370.6792 ANGLE = 3751.6572 DIHED = 5391.7179 1-4 NB = 1773.3853 1-4 EEL = 24394.5385 VDWAALS = 52796.3170 EELEC = -485781.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 236212.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318130.4689 EKtot = 77967.2631 EPtot = -396097.7320 BOND = 1390.1608 ANGLE = 3663.9417 DIHED = 5386.2043 1-4 NB = 1819.2157 1-4 EEL = 24393.5419 VDWAALS = 52538.3680 EELEC = -485289.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 236213.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318130.9323 EKtot = 78191.8887 EPtot = -396322.8210 BOND = 1379.6756 ANGLE = 3661.1427 DIHED = 5365.1071 1-4 NB = 1823.8980 1-4 EEL = 24349.0000 VDWAALS = 52771.2427 EELEC = -485672.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 236214.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318131.2202 EKtot = 77661.9683 EPtot = -395793.1885 BOND = 1370.7209 ANGLE = 3697.2432 DIHED = 5375.2072 1-4 NB = 1787.3740 1-4 EEL = 24344.8057 VDWAALS = 52579.3969 EELEC = -484947.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 236215.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318130.9532 EKtot = 78304.4421 EPtot = -396435.3953 BOND = 1365.7328 ANGLE = 3687.9708 DIHED = 5352.0464 1-4 NB = 1803.6902 1-4 EEL = 24385.7631 VDWAALS = 51920.5457 EELEC = -484951.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 236216.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318131.1538 EKtot = 78187.8651 EPtot = -396319.0189 BOND = 1442.5640 ANGLE = 3661.8070 DIHED = 5380.2553 1-4 NB = 1793.4667 1-4 EEL = 24291.6511 VDWAALS = 52206.7026 EELEC = -485095.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 236217.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318129.7881 EKtot = 78064.9094 EPtot = -396194.6974 BOND = 1353.7250 ANGLE = 3730.5094 DIHED = 5371.6892 1-4 NB = 1806.0675 1-4 EEL = 24350.6414 VDWAALS = 52667.7466 EELEC = -485475.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 236218.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318130.5338 EKtot = 78305.4177 EPtot = -396435.9515 BOND = 1409.9647 ANGLE = 3679.2663 DIHED = 5402.8694 1-4 NB = 1793.0588 1-4 EEL = 24328.5432 VDWAALS = 52555.1162 EELEC = -485604.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 236219.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318129.7738 EKtot = 78033.4199 EPtot = -396163.1937 BOND = 1392.6053 ANGLE = 3704.3807 DIHED = 5368.9543 1-4 NB = 1809.8621 1-4 EEL = 24353.8352 VDWAALS = 52427.1485 EELEC = -485219.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 236220.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318131.3070 EKtot = 78145.4648 EPtot = -396276.7717 BOND = 1424.6655 ANGLE = 3703.3140 DIHED = 5405.4249 1-4 NB = 1789.6124 1-4 EEL = 24399.3140 VDWAALS = 52436.8777 EELEC = -485435.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 236221.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318131.4670 EKtot = 78194.5851 EPtot = -396326.0520 BOND = 1385.6791 ANGLE = 3719.5069 DIHED = 5379.9385 1-4 NB = 1745.4196 1-4 EEL = 24340.9581 VDWAALS = 52197.6382 EELEC = -485095.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 236222.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318130.4621 EKtot = 77971.2884 EPtot = -396101.7505 BOND = 1409.2008 ANGLE = 3754.5505 DIHED = 5355.9644 1-4 NB = 1781.9631 1-4 EEL = 24383.0878 VDWAALS = 52899.8793 EELEC = -485686.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 236223.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318131.1864 EKtot = 78343.9830 EPtot = -396475.1694 BOND = 1374.2300 ANGLE = 3707.2601 DIHED = 5394.9904 1-4 NB = 1793.9881 1-4 EEL = 24340.3261 VDWAALS = 52058.8327 EELEC = -485144.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 236224.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318130.4133 EKtot = 78188.9542 EPtot = -396319.3675 BOND = 1368.8372 ANGLE = 3744.8070 DIHED = 5380.4077 1-4 NB = 1780.9260 1-4 EEL = 24306.0160 VDWAALS = 52635.9028 EELEC = -485536.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 236225.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318130.9734 EKtot = 78017.9259 EPtot = -396148.8993 BOND = 1414.0483 ANGLE = 3683.8210 DIHED = 5377.6718 1-4 NB = 1762.0634 1-4 EEL = 24342.1179 VDWAALS = 52750.9416 EELEC = -485479.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 236226.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318130.2530 EKtot = 78187.5601 EPtot = -396317.8130 BOND = 1376.3886 ANGLE = 3674.2194 DIHED = 5343.7829 1-4 NB = 1799.8160 1-4 EEL = 24420.2624 VDWAALS = 52964.4347 EELEC = -485896.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 236227.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318130.2837 EKtot = 77881.0381 EPtot = -396011.3218 BOND = 1403.6324 ANGLE = 3738.8653 DIHED = 5348.2168 1-4 NB = 1786.4500 1-4 EEL = 24336.5444 VDWAALS = 52523.7097 EELEC = -485148.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 236228.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318129.6829 EKtot = 77764.7192 EPtot = -395894.4021 BOND = 1487.1610 ANGLE = 3701.9167 DIHED = 5321.1183 1-4 NB = 1779.0063 1-4 EEL = 24338.5713 VDWAALS = 53115.6260 EELEC = -485637.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 236229.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318131.7899 EKtot = 78199.9727 EPtot = -396331.7626 BOND = 1415.0901 ANGLE = 3721.6421 DIHED = 5414.7196 1-4 NB = 1765.4649 1-4 EEL = 24328.3100 VDWAALS = 51923.7513 EELEC = -484900.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 236230.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318131.8060 EKtot = 78444.7299 EPtot = -396576.5359 BOND = 1374.4545 ANGLE = 3701.6593 DIHED = 5366.8961 1-4 NB = 1805.0666 1-4 EEL = 24411.3589 VDWAALS = 52884.1006 EELEC = -486120.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 236231.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.2969 EKtot = 78262.3698 EPtot = -396394.6667 BOND = 1380.4395 ANGLE = 3721.9982 DIHED = 5417.4769 1-4 NB = 1767.0385 1-4 EEL = 24297.1541 VDWAALS = 52570.6383 EELEC = -485549.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 236232.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318130.5877 EKtot = 78342.0569 EPtot = -396472.6447 BOND = 1387.3298 ANGLE = 3654.3126 DIHED = 5338.9847 1-4 NB = 1795.4975 1-4 EEL = 24324.0939 VDWAALS = 52414.0498 EELEC = -485386.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 236233.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318130.3215 EKtot = 78309.7533 EPtot = -396440.0748 BOND = 1435.8818 ANGLE = 3720.9587 DIHED = 5352.2994 1-4 NB = 1756.9754 1-4 EEL = 24222.3569 VDWAALS = 52294.9536 EELEC = -485223.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 236234.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318131.9445 EKtot = 78228.0810 EPtot = -396360.0255 BOND = 1397.7850 ANGLE = 3740.8916 DIHED = 5403.7869 1-4 NB = 1787.0669 1-4 EEL = 24357.6549 VDWAALS = 52863.2052 EELEC = -485910.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 236235.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.1689 EKtot = 78150.6657 EPtot = -396282.8346 BOND = 1419.2047 ANGLE = 3697.3233 DIHED = 5398.9717 1-4 NB = 1795.5923 1-4 EEL = 24371.7733 VDWAALS = 53310.7150 EELEC = -486276.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 236236.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318130.8110 EKtot = 78244.7103 EPtot = -396375.5213 BOND = 1405.7715 ANGLE = 3748.0099 DIHED = 5384.4105 1-4 NB = 1793.0893 1-4 EEL = 24354.4429 VDWAALS = 52526.5214 EELEC = -485587.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 236237.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318131.5795 EKtot = 78253.2170 EPtot = -396384.7965 BOND = 1334.4032 ANGLE = 3761.0290 DIHED = 5349.7244 1-4 NB = 1799.9224 1-4 EEL = 24428.5387 VDWAALS = 52502.8393 EELEC = -485561.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 236238.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318130.8104 EKtot = 78241.3889 EPtot = -396372.1993 BOND = 1373.0430 ANGLE = 3770.2387 DIHED = 5378.0572 1-4 NB = 1762.6260 1-4 EEL = 24354.2679 VDWAALS = 52691.1511 EELEC = -485701.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 236239.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318131.5646 EKtot = 78290.1525 EPtot = -396421.7172 BOND = 1392.7447 ANGLE = 3642.6806 DIHED = 5370.4137 1-4 NB = 1782.7522 1-4 EEL = 24359.8384 VDWAALS = 53139.4215 EELEC = -486109.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 236240.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318129.8135 EKtot = 78034.6179 EPtot = -396164.4314 BOND = 1391.3488 ANGLE = 3723.2409 DIHED = 5377.9275 1-4 NB = 1770.1997 1-4 EEL = 24288.3947 VDWAALS = 52301.9698 EELEC = -485017.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 236241.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318130.9937 EKtot = 78193.8110 EPtot = -396324.8047 BOND = 1386.5989 ANGLE = 3714.6333 DIHED = 5344.1379 1-4 NB = 1785.0077 1-4 EEL = 24373.1686 VDWAALS = 52426.2184 EELEC = -485354.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 236242.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318132.0079 EKtot = 78115.7026 EPtot = -396247.7105 BOND = 1349.9452 ANGLE = 3707.6463 DIHED = 5404.6320 1-4 NB = 1768.4666 1-4 EEL = 24314.6267 VDWAALS = 52177.7286 EELEC = -484970.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 236243.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.1580 EKtot = 78217.5289 EPtot = -396348.6868 BOND = 1397.9113 ANGLE = 3638.0334 DIHED = 5409.9755 1-4 NB = 1793.3179 1-4 EEL = 24326.0239 VDWAALS = 52601.5880 EELEC = -485515.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 236244.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318131.1371 EKtot = 78125.8595 EPtot = -396256.9966 BOND = 1384.8601 ANGLE = 3742.5104 DIHED = 5358.8959 1-4 NB = 1782.6498 1-4 EEL = 24330.7412 VDWAALS = 52576.7933 EELEC = -485433.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 236245.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318132.3516 EKtot = 78301.3019 EPtot = -396433.6535 BOND = 1431.1405 ANGLE = 3686.7731 DIHED = 5352.2702 1-4 NB = 1803.4487 1-4 EEL = 24390.5189 VDWAALS = 52320.1793 EELEC = -485417.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 236246.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318131.4303 EKtot = 78139.5700 EPtot = -396271.0003 BOND = 1401.6496 ANGLE = 3754.9087 DIHED = 5372.0170 1-4 NB = 1773.0815 1-4 EEL = 24352.4340 VDWAALS = 52482.4179 EELEC = -485407.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 236247.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318132.4459 EKtot = 78288.8109 EPtot = -396421.2567 BOND = 1396.7609 ANGLE = 3632.9097 DIHED = 5372.0414 1-4 NB = 1770.6311 1-4 EEL = 24396.6370 VDWAALS = 51930.2801 EELEC = -484920.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 236248.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318130.4590 EKtot = 78175.0805 EPtot = -396305.5395 BOND = 1405.4902 ANGLE = 3769.2936 DIHED = 5373.0683 1-4 NB = 1837.6306 1-4 EEL = 24327.5131 VDWAALS = 52336.7075 EELEC = -485355.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5624E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 236249.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318131.1679 EKtot = 78347.5429 EPtot = -396478.7108 BOND = 1378.5009 ANGLE = 3710.2544 DIHED = 5349.2298 1-4 NB = 1780.6418 1-4 EEL = 24338.6790 VDWAALS = 52868.3784 EELEC = -485904.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 236250.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318130.9631 EKtot = 78018.9001 EPtot = -396149.8632 BOND = 1373.5173 ANGLE = 3779.5249 DIHED = 5376.2750 1-4 NB = 1763.9632 1-4 EEL = 24331.0099 VDWAALS = 52746.6757 EELEC = -485520.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 236251.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318130.7968 EKtot = 78126.2142 EPtot = -396257.0110 BOND = 1406.3469 ANGLE = 3609.8738 DIHED = 5393.1450 1-4 NB = 1792.5282 1-4 EEL = 24324.8357 VDWAALS = 52643.1006 EELEC = -485426.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 236252.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318130.2924 EKtot = 78034.9035 EPtot = -396165.1958 BOND = 1396.7261 ANGLE = 3677.4974 DIHED = 5387.9557 1-4 NB = 1796.9368 1-4 EEL = 24397.6008 VDWAALS = 52110.7620 EELEC = -484932.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 236253.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318129.3274 EKtot = 77949.8054 EPtot = -396079.1328 BOND = 1375.3929 ANGLE = 3672.6247 DIHED = 5387.9306 1-4 NB = 1790.5560 1-4 EEL = 24371.2516 VDWAALS = 52752.6654 EELEC = -485429.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 236254.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -318129.3223 EKtot = 77563.3398 EPtot = -395692.6622 BOND = 1423.9575 ANGLE = 3739.3014 DIHED = 5399.5901 1-4 NB = 1780.3770 1-4 EEL = 24272.1709 VDWAALS = 52654.4800 EELEC = -484962.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 236255.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318130.7229 EKtot = 78506.0120 EPtot = -396636.7349 BOND = 1373.5435 ANGLE = 3660.8626 DIHED = 5398.6024 1-4 NB = 1835.7404 1-4 EEL = 24418.9198 VDWAALS = 52242.2796 EELEC = -485566.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 236256.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318129.2038 EKtot = 78075.1051 EPtot = -396204.3089 BOND = 1408.6514 ANGLE = 3763.4723 DIHED = 5370.3943 1-4 NB = 1777.4547 1-4 EEL = 24354.9334 VDWAALS = 52471.2634 EELEC = -485350.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 236257.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318129.5738 EKtot = 78285.2368 EPtot = -396414.8106 BOND = 1409.0048 ANGLE = 3702.5681 DIHED = 5349.0860 1-4 NB = 1800.5369 1-4 EEL = 24301.3542 VDWAALS = 52300.2150 EELEC = -485277.5755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 236258.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318129.7253 EKtot = 77888.0950 EPtot = -396017.8203 BOND = 1398.6389 ANGLE = 3659.1978 DIHED = 5406.1717 1-4 NB = 1822.2733 1-4 EEL = 24390.2081 VDWAALS = 51925.7754 EELEC = -484620.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 236259.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318130.6335 EKtot = 78330.6609 EPtot = -396461.2944 BOND = 1406.3396 ANGLE = 3682.0523 DIHED = 5373.9734 1-4 NB = 1783.7971 1-4 EEL = 24335.8362 VDWAALS = 52594.4526 EELEC = -485637.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 236260.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.5400 EKtot = 78162.2180 EPtot = -396294.7580 BOND = 1378.4467 ANGLE = 3653.2944 DIHED = 5339.5478 1-4 NB = 1815.9701 1-4 EEL = 24327.4286 VDWAALS = 51844.6625 EELEC = -484654.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 236261.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318130.9591 EKtot = 77868.8249 EPtot = -395999.7839 BOND = 1399.8590 ANGLE = 3689.3036 DIHED = 5353.5750 1-4 NB = 1799.1764 1-4 EEL = 24402.5511 VDWAALS = 52054.6510 EELEC = -484698.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 236262.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318129.1811 EKtot = 78042.5705 EPtot = -396171.7516 BOND = 1378.5682 ANGLE = 3751.9055 DIHED = 5402.1304 1-4 NB = 1773.5919 1-4 EEL = 24293.8132 VDWAALS = 52849.4482 EELEC = -485621.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 236263.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318131.3521 EKtot = 78102.7180 EPtot = -396234.0701 BOND = 1376.0791 ANGLE = 3662.4555 DIHED = 5408.2464 1-4 NB = 1788.4799 1-4 EEL = 24267.5837 VDWAALS = 52815.4972 EELEC = -485552.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 236264.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318131.7361 EKtot = 77918.0516 EPtot = -396049.7877 BOND = 1338.7088 ANGLE = 3639.3903 DIHED = 5401.5208 1-4 NB = 1819.5760 1-4 EEL = 24386.3686 VDWAALS = 52354.2545 EELEC = -484989.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 236265.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318129.8447 EKtot = 78250.6272 EPtot = -396380.4719 BOND = 1413.0256 ANGLE = 3727.8017 DIHED = 5354.1204 1-4 NB = 1782.6659 1-4 EEL = 24390.2861 VDWAALS = 52208.1062 EELEC = -485256.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 236266.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318131.4170 EKtot = 78013.1321 EPtot = -396144.5491 BOND = 1321.3007 ANGLE = 3729.0553 DIHED = 5424.9389 1-4 NB = 1775.0305 1-4 EEL = 24336.2574 VDWAALS = 52248.6280 EELEC = -484979.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 236267.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318131.4340 EKtot = 78022.0240 EPtot = -396153.4580 BOND = 1384.8643 ANGLE = 3713.3319 DIHED = 5344.9582 1-4 NB = 1792.5602 1-4 EEL = 24304.8239 VDWAALS = 52144.0361 EELEC = -484838.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 236268.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318130.5230 EKtot = 78168.6738 EPtot = -396299.1968 BOND = 1409.8458 ANGLE = 3706.9787 DIHED = 5391.7134 1-4 NB = 1785.4522 1-4 EEL = 24280.7766 VDWAALS = 52131.1769 EELEC = -485005.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 236269.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318132.3460 EKtot = 78149.3084 EPtot = -396281.6544 BOND = 1334.8439 ANGLE = 3687.4427 DIHED = 5350.3736 1-4 NB = 1773.3990 1-4 EEL = 24324.6110 VDWAALS = 52065.2133 EELEC = -484817.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 236270.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318130.6568 EKtot = 78029.3993 EPtot = -396160.0561 BOND = 1382.9566 ANGLE = 3690.5429 DIHED = 5370.6706 1-4 NB = 1784.1937 1-4 EEL = 24318.0303 VDWAALS = 52869.7852 EELEC = -485576.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 236271.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318131.4149 EKtot = 78302.0376 EPtot = -396433.4525 BOND = 1392.1034 ANGLE = 3646.3744 DIHED = 5376.2739 1-4 NB = 1773.3034 1-4 EEL = 24322.7620 VDWAALS = 52731.9336 EELEC = -485676.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 236272.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318130.8572 EKtot = 77995.9535 EPtot = -396126.8107 BOND = 1415.5659 ANGLE = 3715.4278 DIHED = 5359.5277 1-4 NB = 1751.4105 1-4 EEL = 24301.3869 VDWAALS = 51964.2256 EELEC = -484634.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 236273.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318131.7497 EKtot = 78383.4136 EPtot = -396515.1632 BOND = 1368.3330 ANGLE = 3642.3674 DIHED = 5362.6892 1-4 NB = 1788.9543 1-4 EEL = 24350.1084 VDWAALS = 52277.6479 EELEC = -485305.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 236274.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318130.7440 EKtot = 78111.6548 EPtot = -396242.3989 BOND = 1401.4181 ANGLE = 3711.3764 DIHED = 5414.3266 1-4 NB = 1778.4786 1-4 EEL = 24348.1726 VDWAALS = 52471.7601 EELEC = -485367.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 236275.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318131.7058 EKtot = 78224.5590 EPtot = -396356.2648 BOND = 1360.2330 ANGLE = 3763.2786 DIHED = 5424.8025 1-4 NB = 1827.7681 1-4 EEL = 24427.5790 VDWAALS = 52932.7843 EELEC = -486092.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 236276.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318130.3651 EKtot = 77856.1660 EPtot = -395986.5311 BOND = 1446.0354 ANGLE = 3730.3899 DIHED = 5359.3479 1-4 NB = 1792.0378 1-4 EEL = 24331.6127 VDWAALS = 52496.1894 EELEC = -485142.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 236277.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318131.8320 EKtot = 78360.2912 EPtot = -396492.1232 BOND = 1382.7976 ANGLE = 3681.7381 DIHED = 5351.0468 1-4 NB = 1795.2827 1-4 EEL = 24369.1876 VDWAALS = 52872.4975 EELEC = -485944.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 236278.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318131.5567 EKtot = 77945.3894 EPtot = -396076.9461 BOND = 1331.3670 ANGLE = 3622.7982 DIHED = 5356.4789 1-4 NB = 1857.9076 1-4 EEL = 24389.6433 VDWAALS = 52114.3612 EELEC = -484749.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 236279.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318131.2031 EKtot = 78028.0320 EPtot = -396159.2351 BOND = 1374.5238 ANGLE = 3697.0727 DIHED = 5395.5195 1-4 NB = 1788.3018 1-4 EEL = 24345.7749 VDWAALS = 52085.8262 EELEC = -484846.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 236280.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318130.3774 EKtot = 78229.8711 EPtot = -396360.2485 BOND = 1376.6723 ANGLE = 3694.7168 DIHED = 5379.2077 1-4 NB = 1768.8268 1-4 EEL = 24335.2590 VDWAALS = 52794.9005 EELEC = -485709.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 236281.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318131.5385 EKtot = 78264.1971 EPtot = -396395.7356 BOND = 1372.5807 ANGLE = 3665.6056 DIHED = 5416.9662 1-4 NB = 1801.3408 1-4 EEL = 24341.0820 VDWAALS = 52391.5727 EELEC = -485384.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 236282.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318130.1464 EKtot = 77914.7781 EPtot = -396044.9245 BOND = 1449.5652 ANGLE = 3669.7402 DIHED = 5350.0889 1-4 NB = 1796.9693 1-4 EEL = 24321.3592 VDWAALS = 52407.0803 EELEC = -485039.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 236283.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318131.6761 EKtot = 78155.2382 EPtot = -396286.9143 BOND = 1393.8905 ANGLE = 3638.1061 DIHED = 5346.6210 1-4 NB = 1769.1671 1-4 EEL = 24274.9499 VDWAALS = 52440.1753 EELEC = -485149.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 236284.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318132.2112 EKtot = 78227.9500 EPtot = -396360.1613 BOND = 1314.1641 ANGLE = 3636.4955 DIHED = 5370.0269 1-4 NB = 1778.6767 1-4 EEL = 24319.9004 VDWAALS = 52403.9398 EELEC = -485183.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 236285.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318130.5260 EKtot = 77818.2932 EPtot = -395948.8192 BOND = 1412.3372 ANGLE = 3633.4011 DIHED = 5381.7627 1-4 NB = 1778.4245 1-4 EEL = 24345.5219 VDWAALS = 52357.9991 EELEC = -484858.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 236286.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318132.9496 EKtot = 78091.2801 EPtot = -396224.2297 BOND = 1398.7009 ANGLE = 3706.5854 DIHED = 5371.5343 1-4 NB = 1768.0096 1-4 EEL = 24227.4993 VDWAALS = 52792.0500 EELEC = -485488.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 236287.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318131.6921 EKtot = 77907.1700 EPtot = -396038.8621 BOND = 1399.4688 ANGLE = 3674.3758 DIHED = 5387.7313 1-4 NB = 1780.8473 1-4 EEL = 24267.9944 VDWAALS = 52156.6567 EELEC = -484705.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 236288.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318130.1256 EKtot = 78159.4832 EPtot = -396289.6088 BOND = 1359.0707 ANGLE = 3699.8326 DIHED = 5360.3351 1-4 NB = 1806.2420 1-4 EEL = 24338.4916 VDWAALS = 52527.3842 EELEC = -485380.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 236289.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318129.7700 EKtot = 78078.4572 EPtot = -396208.2272 BOND = 1369.1696 ANGLE = 3724.4578 DIHED = 5385.3854 1-4 NB = 1796.3071 1-4 EEL = 24310.8317 VDWAALS = 52541.5025 EELEC = -485335.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 236290.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.2186 EKtot = 78048.2712 EPtot = -396178.4898 BOND = 1423.6235 ANGLE = 3659.0238 DIHED = 5379.2432 1-4 NB = 1788.2569 1-4 EEL = 24335.2675 VDWAALS = 52274.1409 EELEC = -485038.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 236291.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318131.3745 EKtot = 77946.1052 EPtot = -396077.4798 BOND = 1401.9858 ANGLE = 3702.4762 DIHED = 5390.6301 1-4 NB = 1799.0045 1-4 EEL = 24298.2238 VDWAALS = 52111.3809 EELEC = -484781.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 236292.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318130.1524 EKtot = 78016.1779 EPtot = -396146.3303 BOND = 1379.8953 ANGLE = 3667.2556 DIHED = 5361.9259 1-4 NB = 1796.9342 1-4 EEL = 24362.2231 VDWAALS = 52528.8377 EELEC = -485243.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 236293.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318132.4955 EKtot = 78308.6300 EPtot = -396441.1256 BOND = 1362.3970 ANGLE = 3698.4438 DIHED = 5356.8993 1-4 NB = 1795.9276 1-4 EEL = 24408.6896 VDWAALS = 52451.2304 EELEC = -485514.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 236294.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318129.6774 EKtot = 78145.5718 EPtot = -396275.2492 BOND = 1364.3771 ANGLE = 3835.2188 DIHED = 5388.4470 1-4 NB = 1785.7288 1-4 EEL = 24275.1602 VDWAALS = 52212.4976 EELEC = -485136.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 236295.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318130.7142 EKtot = 78313.9321 EPtot = -396444.6463 BOND = 1417.9824 ANGLE = 3745.1264 DIHED = 5308.4153 1-4 NB = 1771.5630 1-4 EEL = 24313.1111 VDWAALS = 52774.2813 EELEC = -485775.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 236296.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318129.6351 EKtot = 77993.5917 EPtot = -396123.2267 BOND = 1406.7470 ANGLE = 3727.6757 DIHED = 5338.0810 1-4 NB = 1795.1009 1-4 EEL = 24301.7999 VDWAALS = 52278.1222 EELEC = -484970.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 236297.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318130.6186 EKtot = 77788.0669 EPtot = -395918.6856 BOND = 1413.4752 ANGLE = 3742.3394 DIHED = 5395.1225 1-4 NB = 1793.0078 1-4 EEL = 24351.0256 VDWAALS = 52344.4913 EELEC = -484958.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 236298.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.5555 EKtot = 77965.2600 EPtot = -396096.8155 BOND = 1415.4306 ANGLE = 3696.1144 DIHED = 5340.7248 1-4 NB = 1799.4951 1-4 EEL = 24328.3363 VDWAALS = 52251.5188 EELEC = -484928.4356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 236299.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318130.8573 EKtot = 77922.0037 EPtot = -396052.8611 BOND = 1386.8124 ANGLE = 3682.7039 DIHED = 5361.0334 1-4 NB = 1777.7195 1-4 EEL = 24378.0802 VDWAALS = 52766.7403 EELEC = -485405.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 236300.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318129.6009 EKtot = 78156.4233 EPtot = -396286.0242 BOND = 1430.4034 ANGLE = 3775.6284 DIHED = 5329.4229 1-4 NB = 1774.9548 1-4 EEL = 24376.4681 VDWAALS = 52719.5667 EELEC = -485692.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 236301.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318130.7957 EKtot = 78104.4201 EPtot = -396235.2158 BOND = 1400.3632 ANGLE = 3728.3971 DIHED = 5370.0741 1-4 NB = 1781.5477 1-4 EEL = 24422.7540 VDWAALS = 52486.2424 EELEC = -485424.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 236302.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318130.4908 EKtot = 77985.6969 EPtot = -396116.1877 BOND = 1348.4324 ANGLE = 3676.7203 DIHED = 5343.1770 1-4 NB = 1819.5230 1-4 EEL = 24458.4934 VDWAALS = 52687.7728 EELEC = -485450.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 236303.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318131.0311 EKtot = 78138.5158 EPtot = -396269.5468 BOND = 1417.5403 ANGLE = 3645.7190 DIHED = 5380.8760 1-4 NB = 1779.8077 1-4 EEL = 24354.6591 VDWAALS = 52746.4126 EELEC = -485594.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 236304.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318131.5633 EKtot = 78335.5348 EPtot = -396467.0981 BOND = 1387.5910 ANGLE = 3750.7951 DIHED = 5381.2460 1-4 NB = 1795.6198 1-4 EEL = 24361.5984 VDWAALS = 52860.2557 EELEC = -486004.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 236305.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318132.3600 EKtot = 78184.3353 EPtot = -396316.6953 BOND = 1359.4357 ANGLE = 3679.8664 DIHED = 5403.6528 1-4 NB = 1780.5106 1-4 EEL = 24353.1609 VDWAALS = 52494.3102 EELEC = -485387.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 236306.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318129.8483 EKtot = 78194.0123 EPtot = -396323.8606 BOND = 1387.8926 ANGLE = 3779.0391 DIHED = 5391.1997 1-4 NB = 1784.6859 1-4 EEL = 24344.9793 VDWAALS = 52759.1801 EELEC = -485770.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 236307.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318132.0241 EKtot = 78177.0645 EPtot = -396309.0885 BOND = 1371.9002 ANGLE = 3685.6005 DIHED = 5318.4296 1-4 NB = 1782.4199 1-4 EEL = 24369.9151 VDWAALS = 52789.5424 EELEC = -485626.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 236308.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318128.6286 EKtot = 78163.2995 EPtot = -396291.9281 BOND = 1307.8154 ANGLE = 3719.0660 DIHED = 5385.9338 1-4 NB = 1807.4371 1-4 EEL = 24367.4607 VDWAALS = 52810.2885 EELEC = -485689.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 236309.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318130.5029 EKtot = 77968.7239 EPtot = -396099.2268 BOND = 1398.0818 ANGLE = 3723.0061 DIHED = 5344.6840 1-4 NB = 1795.1216 1-4 EEL = 24331.3988 VDWAALS = 52637.6612 EELEC = -485329.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 236310.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318130.6983 EKtot = 77963.5826 EPtot = -396094.2809 BOND = 1404.5859 ANGLE = 3719.9745 DIHED = 5364.3078 1-4 NB = 1776.0705 1-4 EEL = 24339.2276 VDWAALS = 52201.9406 EELEC = -484900.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 236311.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318130.1306 EKtot = 77749.6129 EPtot = -395879.7435 BOND = 1360.7302 ANGLE = 3661.4163 DIHED = 5386.3073 1-4 NB = 1791.3624 1-4 EEL = 24393.4177 VDWAALS = 51867.7970 EELEC = -484340.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 236312.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318130.4615 EKtot = 78212.6554 EPtot = -396343.1169 BOND = 1409.3305 ANGLE = 3564.6008 DIHED = 5371.9677 1-4 NB = 1779.3956 1-4 EEL = 24368.3635 VDWAALS = 52850.0658 EELEC = -485686.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 236313.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318130.8208 EKtot = 78200.2121 EPtot = -396331.0329 BOND = 1387.9256 ANGLE = 3660.2185 DIHED = 5371.4499 1-4 NB = 1768.1508 1-4 EEL = 24285.3738 VDWAALS = 52043.0655 EELEC = -484847.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 236314.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318131.4815 EKtot = 78210.6875 EPtot = -396342.1691 BOND = 1331.7330 ANGLE = 3680.9469 DIHED = 5395.1457 1-4 NB = 1800.2264 1-4 EEL = 24348.2756 VDWAALS = 52662.3620 EELEC = -485560.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 236315.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318131.5602 EKtot = 78031.0772 EPtot = -396162.6374 BOND = 1402.8222 ANGLE = 3648.2291 DIHED = 5363.8718 1-4 NB = 1788.3561 1-4 EEL = 24318.3817 VDWAALS = 52685.2245 EELEC = -485369.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 236316.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318131.0930 EKtot = 78287.6232 EPtot = -396418.7161 BOND = 1433.8466 ANGLE = 3638.0597 DIHED = 5368.7389 1-4 NB = 1757.0428 1-4 EEL = 24321.6101 VDWAALS = 52215.0638 EELEC = -485153.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 236317.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318130.7142 EKtot = 78117.7058 EPtot = -396248.4200 BOND = 1385.2962 ANGLE = 3673.8928 DIHED = 5372.9362 1-4 NB = 1794.6815 1-4 EEL = 24365.5939 VDWAALS = 51988.9866 EELEC = -484829.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 236318.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318130.7750 EKtot = 78251.0736 EPtot = -396381.8487 BOND = 1384.5663 ANGLE = 3657.7734 DIHED = 5399.1045 1-4 NB = 1829.2984 1-4 EEL = 24425.0766 VDWAALS = 52533.5387 EELEC = -485611.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 236319.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318129.8608 EKtot = 77844.3438 EPtot = -395974.2046 BOND = 1429.8254 ANGLE = 3632.4171 DIHED = 5422.3637 1-4 NB = 1808.4328 1-4 EEL = 24358.4141 VDWAALS = 52326.1071 EELEC = -484951.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 236320.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318131.4269 EKtot = 78313.8214 EPtot = -396445.2483 BOND = 1360.0476 ANGLE = 3600.3817 DIHED = 5366.9007 1-4 NB = 1802.6669 1-4 EEL = 24376.9457 VDWAALS = 52696.9481 EELEC = -485649.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 236321.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318132.0984 EKtot = 78298.9565 EPtot = -396431.0549 BOND = 1386.2617 ANGLE = 3709.1593 DIHED = 5331.7273 1-4 NB = 1781.9515 1-4 EEL = 24270.8695 VDWAALS = 52340.2095 EELEC = -485251.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 236322.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318128.8163 EKtot = 77958.8857 EPtot = -396087.7020 BOND = 1434.6611 ANGLE = 3765.8187 DIHED = 5380.5221 1-4 NB = 1790.9193 1-4 EEL = 24373.7521 VDWAALS = 52720.5153 EELEC = -485553.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3050E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 236323.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318133.2400 EKtot = 78193.8549 EPtot = -396327.0949 BOND = 1400.3148 ANGLE = 3741.1144 DIHED = 5398.9671 1-4 NB = 1796.8859 1-4 EEL = 24310.5945 VDWAALS = 52479.2094 EELEC = -485454.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 236324.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318132.0429 EKtot = 77967.3690 EPtot = -396099.4120 BOND = 1427.5491 ANGLE = 3729.5754 DIHED = 5394.1123 1-4 NB = 1789.2257 1-4 EEL = 24295.1503 VDWAALS = 52162.3607 EELEC = -484897.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 236325.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318132.7007 EKtot = 78068.7874 EPtot = -396201.4881 BOND = 1448.0052 ANGLE = 3750.2479 DIHED = 5385.2045 1-4 NB = 1783.0397 1-4 EEL = 24341.6590 VDWAALS = 52515.1572 EELEC = -485424.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 236326.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318132.2020 EKtot = 78068.4622 EPtot = -396200.6642 BOND = 1417.3744 ANGLE = 3727.3871 DIHED = 5385.7919 1-4 NB = 1835.8039 1-4 EEL = 24388.9912 VDWAALS = 52472.5284 EELEC = -485428.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 236327.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318131.8206 EKtot = 78085.1277 EPtot = -396216.9484 BOND = 1450.2668 ANGLE = 3684.5885 DIHED = 5377.9811 1-4 NB = 1822.6076 1-4 EEL = 24342.6052 VDWAALS = 52432.6360 EELEC = -485327.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 236328.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.1934 EKtot = 78140.6036 EPtot = -396271.7971 BOND = 1387.5794 ANGLE = 3787.2972 DIHED = 5376.9373 1-4 NB = 1793.6734 1-4 EEL = 24330.7602 VDWAALS = 52807.6775 EELEC = -485755.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 236329.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318131.6471 EKtot = 78082.3620 EPtot = -396214.0091 BOND = 1346.2610 ANGLE = 3757.1689 DIHED = 5414.2305 1-4 NB = 1809.2952 1-4 EEL = 24354.6252 VDWAALS = 52422.4574 EELEC = -485318.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 236330.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318131.1039 EKtot = 78491.4361 EPtot = -396622.5400 BOND = 1414.8026 ANGLE = 3668.1324 DIHED = 5363.6862 1-4 NB = 1775.5150 1-4 EEL = 24377.2819 VDWAALS = 52382.2424 EELEC = -485604.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 236331.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318130.6517 EKtot = 78240.5736 EPtot = -396371.2253 BOND = 1411.9395 ANGLE = 3739.4269 DIHED = 5352.0369 1-4 NB = 1788.0407 1-4 EEL = 24388.7826 VDWAALS = 53253.3561 EELEC = -486304.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 236332.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318131.6526 EKtot = 78043.6638 EPtot = -396175.3164 BOND = 1410.4712 ANGLE = 3658.1512 DIHED = 5451.6465 1-4 NB = 1784.4026 1-4 EEL = 24342.2243 VDWAALS = 52173.8031 EELEC = -484996.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 236333.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318131.9652 EKtot = 78487.5883 EPtot = -396619.5535 BOND = 1398.2471 ANGLE = 3699.6458 DIHED = 5384.9630 1-4 NB = 1781.1035 1-4 EEL = 24328.6950 VDWAALS = 52353.7643 EELEC = -485565.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 236334.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318131.4036 EKtot = 78321.3279 EPtot = -396452.7315 BOND = 1400.4641 ANGLE = 3678.9425 DIHED = 5365.2963 1-4 NB = 1787.4092 1-4 EEL = 24380.3434 VDWAALS = 53081.5767 EELEC = -486146.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 236335.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318130.3313 EKtot = 78259.3398 EPtot = -396389.6712 BOND = 1363.2812 ANGLE = 3717.7168 DIHED = 5384.5519 1-4 NB = 1801.0227 1-4 EEL = 24360.7094 VDWAALS = 51975.9647 EELEC = -484992.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 236336.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318130.8171 EKtot = 78211.1786 EPtot = -396341.9957 BOND = 1344.1747 ANGLE = 3716.9528 DIHED = 5384.3006 1-4 NB = 1822.4344 1-4 EEL = 24401.2694 VDWAALS = 52662.8653 EELEC = -485673.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 236337.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318131.0547 EKtot = 78008.3158 EPtot = -396139.3705 BOND = 1429.2302 ANGLE = 3660.9361 DIHED = 5326.6560 1-4 NB = 1787.0670 1-4 EEL = 24325.3287 VDWAALS = 52539.1551 EELEC = -485207.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 236338.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318129.7601 EKtot = 77981.0427 EPtot = -396110.8028 BOND = 1421.7841 ANGLE = 3649.7923 DIHED = 5356.3175 1-4 NB = 1800.7026 1-4 EEL = 24378.3290 VDWAALS = 53103.3084 EELEC = -485821.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 236339.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318131.0001 EKtot = 78054.8624 EPtot = -396185.8625 BOND = 1360.4275 ANGLE = 3653.4496 DIHED = 5400.3678 1-4 NB = 1776.3490 1-4 EEL = 24334.0271 VDWAALS = 52354.7375 EELEC = -485065.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 236340.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318130.0321 EKtot = 77898.4112 EPtot = -396028.4433 BOND = 1430.3590 ANGLE = 3706.3513 DIHED = 5369.4987 1-4 NB = 1789.8489 1-4 EEL = 24349.2155 VDWAALS = 52376.4748 EELEC = -485050.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 236341.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318130.8288 EKtot = 78365.0073 EPtot = -396495.8361 BOND = 1338.7201 ANGLE = 3701.2394 DIHED = 5390.0620 1-4 NB = 1781.9651 1-4 EEL = 24342.4859 VDWAALS = 52731.9116 EELEC = -485782.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 236342.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318129.9932 EKtot = 78039.1722 EPtot = -396169.1654 BOND = 1373.0997 ANGLE = 3677.1182 DIHED = 5351.9343 1-4 NB = 1786.0727 1-4 EEL = 24371.9646 VDWAALS = 52479.8596 EELEC = -485209.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 236343.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318131.3903 EKtot = 78282.8011 EPtot = -396414.1915 BOND = 1389.6902 ANGLE = 3675.9602 DIHED = 5360.4750 1-4 NB = 1796.6882 1-4 EEL = 24443.8682 VDWAALS = 52385.7702 EELEC = -485466.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 236344.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318130.3465 EKtot = 78208.7866 EPtot = -396339.1331 BOND = 1390.8290 ANGLE = 3702.5452 DIHED = 5387.8255 1-4 NB = 1799.4842 1-4 EEL = 24382.5569 VDWAALS = 52555.1169 EELEC = -485557.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 236345.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318131.4654 EKtot = 78021.7469 EPtot = -396153.2123 BOND = 1381.5669 ANGLE = 3667.4033 DIHED = 5321.8665 1-4 NB = 1778.6209 1-4 EEL = 24376.3777 VDWAALS = 52348.1567 EELEC = -485027.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 236346.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318130.7863 EKtot = 78056.0634 EPtot = -396186.8496 BOND = 1407.9360 ANGLE = 3650.2884 DIHED = 5391.2782 1-4 NB = 1762.5953 1-4 EEL = 24368.3272 VDWAALS = 52756.7262 EELEC = -485524.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 236347.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318130.9462 EKtot = 78131.6275 EPtot = -396262.5737 BOND = 1390.7105 ANGLE = 3739.0142 DIHED = 5393.8311 1-4 NB = 1788.8127 1-4 EEL = 24347.7411 VDWAALS = 52148.6427 EELEC = -485071.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 236348.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318131.8073 EKtot = 78176.7245 EPtot = -396308.5318 BOND = 1483.8499 ANGLE = 3679.2216 DIHED = 5386.5286 1-4 NB = 1759.3990 1-4 EEL = 24224.5151 VDWAALS = 52499.5952 EELEC = -485341.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 236349.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318131.7418 EKtot = 78436.1365 EPtot = -396567.8783 BOND = 1343.2552 ANGLE = 3812.4066 DIHED = 5347.6558 1-4 NB = 1755.0976 1-4 EEL = 24307.7087 VDWAALS = 52692.3688 EELEC = -485826.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 236350.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318132.7238 EKtot = 78303.9596 EPtot = -396436.6834 BOND = 1407.6376 ANGLE = 3725.1111 DIHED = 5378.4533 1-4 NB = 1790.4920 1-4 EEL = 24294.0891 VDWAALS = 52556.7228 EELEC = -485589.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 236351.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.4825 EKtot = 78282.5647 EPtot = -396415.0471 BOND = 1387.5349 ANGLE = 3694.8467 DIHED = 5355.8355 1-4 NB = 1792.3101 1-4 EEL = 24387.6386 VDWAALS = 52565.7781 EELEC = -485598.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 236352.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318133.2222 EKtot = 78122.3010 EPtot = -396255.5232 BOND = 1417.1559 ANGLE = 3671.2762 DIHED = 5381.4069 1-4 NB = 1789.8077 1-4 EEL = 24323.3202 VDWAALS = 52497.3286 EELEC = -485335.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 236353.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318130.0368 EKtot = 78088.4859 EPtot = -396218.5226 BOND = 1393.0962 ANGLE = 3764.9277 DIHED = 5431.3700 1-4 NB = 1824.6461 1-4 EEL = 24414.5676 VDWAALS = 52584.7380 EELEC = -485631.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 236354.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318132.7552 EKtot = 78250.5508 EPtot = -396383.3060 BOND = 1396.4228 ANGLE = 3738.9288 DIHED = 5378.8941 1-4 NB = 1768.2740 1-4 EEL = 24306.6555 VDWAALS = 52431.6853 EELEC = -485404.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 236355.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318132.4075 EKtot = 78124.6172 EPtot = -396257.0248 BOND = 1414.2036 ANGLE = 3754.0954 DIHED = 5376.1556 1-4 NB = 1785.4339 1-4 EEL = 24324.7354 VDWAALS = 51995.5226 EELEC = -484907.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 236356.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318131.2615 EKtot = 78068.6386 EPtot = -396199.9001 BOND = 1380.9470 ANGLE = 3678.0808 DIHED = 5374.1988 1-4 NB = 1803.1922 1-4 EEL = 24397.7342 VDWAALS = 52158.2592 EELEC = -484992.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 236357.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318131.3905 EKtot = 78046.5184 EPtot = -396177.9089 BOND = 1432.6698 ANGLE = 3755.3562 DIHED = 5368.8776 1-4 NB = 1777.3566 1-4 EEL = 24280.7224 VDWAALS = 52021.7726 EELEC = -484814.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 236358.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.5172 EKtot = 77964.1380 EPtot = -396095.6553 BOND = 1373.7313 ANGLE = 3697.6111 DIHED = 5427.7813 1-4 NB = 1786.4672 1-4 EEL = 24298.6506 VDWAALS = 51825.4868 EELEC = -484505.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 236359.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318132.4252 EKtot = 78164.9148 EPtot = -396297.3400 BOND = 1402.2018 ANGLE = 3691.8679 DIHED = 5391.4566 1-4 NB = 1809.3175 1-4 EEL = 24384.4184 VDWAALS = 53094.8129 EELEC = -486071.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 236360.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318131.7280 EKtot = 78123.5839 EPtot = -396255.3119 BOND = 1400.7767 ANGLE = 3687.2547 DIHED = 5397.3487 1-4 NB = 1807.9162 1-4 EEL = 24400.9450 VDWAALS = 51685.2453 EELEC = -484634.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 236361.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318129.8004 EKtot = 77768.3108 EPtot = -395898.1111 BOND = 1383.7305 ANGLE = 3724.8405 DIHED = 5347.9161 1-4 NB = 1792.9270 1-4 EEL = 24400.6906 VDWAALS = 53229.7809 EELEC = -485777.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 236362.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.9184 EKtot = 78263.9910 EPtot = -396396.9093 BOND = 1386.6613 ANGLE = 3669.9127 DIHED = 5357.1491 1-4 NB = 1763.5650 1-4 EEL = 24400.4006 VDWAALS = 52540.5826 EELEC = -485515.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 236363.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318133.6691 EKtot = 78051.4403 EPtot = -396185.1094 BOND = 1426.2418 ANGLE = 3713.1324 DIHED = 5369.2975 1-4 NB = 1762.1595 1-4 EEL = 24413.1849 VDWAALS = 52891.8388 EELEC = -485760.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 236364.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.3185 EKtot = 78127.3684 EPtot = -396259.6868 BOND = 1410.6986 ANGLE = 3571.8191 DIHED = 5324.2202 1-4 NB = 1807.9923 1-4 EEL = 24369.1677 VDWAALS = 52589.8201 EELEC = -485333.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 236365.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318132.9261 EKtot = 78369.0403 EPtot = -396501.9664 BOND = 1414.1172 ANGLE = 3741.5608 DIHED = 5405.1478 1-4 NB = 1796.0202 1-4 EEL = 24290.7032 VDWAALS = 52164.0638 EELEC = -485313.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 236366.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318132.8280 EKtot = 78347.5684 EPtot = -396480.3964 BOND = 1358.7407 ANGLE = 3777.5822 DIHED = 5383.5046 1-4 NB = 1807.0286 1-4 EEL = 24328.0722 VDWAALS = 52761.7056 EELEC = -485897.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 236367.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318132.3398 EKtot = 78086.2525 EPtot = -396218.5923 BOND = 1396.6242 ANGLE = 3662.4159 DIHED = 5381.5861 1-4 NB = 1827.7755 1-4 EEL = 24364.9792 VDWAALS = 51979.9602 EELEC = -484831.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 236368.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318131.7257 EKtot = 78353.1971 EPtot = -396484.9228 BOND = 1415.2324 ANGLE = 3730.7878 DIHED = 5388.6818 1-4 NB = 1786.5499 1-4 EEL = 24376.7723 VDWAALS = 52967.5423 EELEC = -486150.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 236369.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.1437 EKtot = 78141.1585 EPtot = -396272.3022 BOND = 1430.3257 ANGLE = 3674.4288 DIHED = 5382.5451 1-4 NB = 1797.3453 1-4 EEL = 24362.5069 VDWAALS = 52621.9962 EELEC = -485541.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 236370.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318130.9663 EKtot = 78095.6798 EPtot = -396226.6462 BOND = 1419.3104 ANGLE = 3808.8568 DIHED = 5389.2183 1-4 NB = 1807.1700 1-4 EEL = 24328.5200 VDWAALS = 53113.7277 EELEC = -486093.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 236371.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318131.9559 EKtot = 78209.0513 EPtot = -396341.0072 BOND = 1392.1179 ANGLE = 3747.5046 DIHED = 5371.1749 1-4 NB = 1785.0806 1-4 EEL = 24304.6227 VDWAALS = 52686.9249 EELEC = -485628.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 236372.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318132.6410 EKtot = 78233.3913 EPtot = -396366.0323 BOND = 1404.1866 ANGLE = 3693.3921 DIHED = 5370.6659 1-4 NB = 1794.5463 1-4 EEL = 24400.6685 VDWAALS = 52633.4988 EELEC = -485662.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 236373.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318131.7681 EKtot = 78145.2623 EPtot = -396277.0304 BOND = 1395.8125 ANGLE = 3781.7136 DIHED = 5391.4566 1-4 NB = 1775.9514 1-4 EEL = 24297.7115 VDWAALS = 52575.0067 EELEC = -485494.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 236374.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318130.5169 EKtot = 78216.7348 EPtot = -396347.2517 BOND = 1420.8446 ANGLE = 3761.9456 DIHED = 5390.4266 1-4 NB = 1762.3327 1-4 EEL = 24356.5528 VDWAALS = 52289.9133 EELEC = -485329.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 236375.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318131.7670 EKtot = 78231.1570 EPtot = -396362.9240 BOND = 1386.0470 ANGLE = 3745.8290 DIHED = 5359.0460 1-4 NB = 1795.0224 1-4 EEL = 24362.9815 VDWAALS = 52763.4418 EELEC = -485775.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 236376.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318130.1551 EKtot = 77825.8680 EPtot = -395956.0230 BOND = 1385.2919 ANGLE = 3722.8095 DIHED = 5375.1859 1-4 NB = 1790.3406 1-4 EEL = 24366.8968 VDWAALS = 52077.0436 EELEC = -484673.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 236377.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318132.4969 EKtot = 78520.9226 EPtot = -396653.4196 BOND = 1359.2769 ANGLE = 3596.9579 DIHED = 5384.1015 1-4 NB = 1819.2313 1-4 EEL = 24401.7973 VDWAALS = 52320.4747 EELEC = -485535.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 236378.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318130.3717 EKtot = 78132.8604 EPtot = -396263.2321 BOND = 1384.2927 ANGLE = 3718.0638 DIHED = 5443.8891 1-4 NB = 1778.9474 1-4 EEL = 24337.2753 VDWAALS = 52370.3442 EELEC = -485296.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 236379.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.5724 EKtot = 78142.4619 EPtot = -396274.0343 BOND = 1392.6073 ANGLE = 3733.3222 DIHED = 5392.7957 1-4 NB = 1761.6709 1-4 EEL = 24356.5327 VDWAALS = 51891.5281 EELEC = -484802.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 236380.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318131.1324 EKtot = 78247.0667 EPtot = -396378.1991 BOND = 1463.3052 ANGLE = 3740.0950 DIHED = 5430.7446 1-4 NB = 1771.0803 1-4 EEL = 24335.1263 VDWAALS = 51840.3602 EELEC = -484958.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 236381.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318129.9577 EKtot = 78176.9004 EPtot = -396306.8581 BOND = 1376.5362 ANGLE = 3771.5178 DIHED = 5389.3343 1-4 NB = 1796.8954 1-4 EEL = 24305.6957 VDWAALS = 52476.1525 EELEC = -485422.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 236382.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318130.6152 EKtot = 78066.7425 EPtot = -396197.3576 BOND = 1411.0017 ANGLE = 3742.5879 DIHED = 5415.2970 1-4 NB = 1791.5734 1-4 EEL = 24363.4129 VDWAALS = 53237.5352 EELEC = -486158.7657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 236383.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318131.6286 EKtot = 78362.1676 EPtot = -396493.7962 BOND = 1406.4747 ANGLE = 3683.5703 DIHED = 5381.6225 1-4 NB = 1768.3315 1-4 EEL = 24254.8407 VDWAALS = 52761.7178 EELEC = -485750.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 236384.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318130.2656 EKtot = 78020.0091 EPtot = -396150.2747 BOND = 1407.2209 ANGLE = 3685.7245 DIHED = 5427.1456 1-4 NB = 1767.1083 1-4 EEL = 24369.2336 VDWAALS = 52608.8060 EELEC = -485415.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 236385.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318131.7512 EKtot = 78120.2020 EPtot = -396251.9532 BOND = 1380.4263 ANGLE = 3715.2791 DIHED = 5402.8243 1-4 NB = 1795.0817 1-4 EEL = 24338.7817 VDWAALS = 52979.3606 EELEC = -485863.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 236386.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318131.3451 EKtot = 78460.1231 EPtot = -396591.4682 BOND = 1363.1397 ANGLE = 3728.9203 DIHED = 5335.4696 1-4 NB = 1800.1888 1-4 EEL = 24304.6077 VDWAALS = 52437.7639 EELEC = -485561.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 236387.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318130.2263 EKtot = 78353.5222 EPtot = -396483.7485 BOND = 1434.9788 ANGLE = 3669.0838 DIHED = 5425.1029 1-4 NB = 1773.7094 1-4 EEL = 24364.2928 VDWAALS = 52451.4444 EELEC = -485602.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 236388.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318130.8104 EKtot = 78316.8540 EPtot = -396447.6644 BOND = 1362.8915 ANGLE = 3782.6061 DIHED = 5353.4621 1-4 NB = 1763.0212 1-4 EEL = 24327.7305 VDWAALS = 52565.6830 EELEC = -485603.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 236389.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318131.3080 EKtot = 78084.9924 EPtot = -396216.3003 BOND = 1325.8577 ANGLE = 3762.7164 DIHED = 5412.7545 1-4 NB = 1765.5169 1-4 EEL = 24370.8091 VDWAALS = 52424.6226 EELEC = -485278.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 236390.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318128.6293 EKtot = 78051.5236 EPtot = -396180.1528 BOND = 1418.9827 ANGLE = 3726.3689 DIHED = 5373.8606 1-4 NB = 1787.6448 1-4 EEL = 24317.2078 VDWAALS = 52109.3238 EELEC = -484913.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 236391.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318132.1901 EKtot = 77908.3374 EPtot = -396040.5275 BOND = 1357.5960 ANGLE = 3754.6633 DIHED = 5380.5710 1-4 NB = 1797.2700 1-4 EEL = 24385.3520 VDWAALS = 52438.5362 EELEC = -485154.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 236392.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318130.1209 EKtot = 77983.8785 EPtot = -396113.9994 BOND = 1356.5185 ANGLE = 3668.7170 DIHED = 5394.9128 1-4 NB = 1786.6741 1-4 EEL = 24319.3467 VDWAALS = 52076.1157 EELEC = -484716.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 236393.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318130.3915 EKtot = 78387.4407 EPtot = -396517.8323 BOND = 1349.5745 ANGLE = 3743.4170 DIHED = 5380.6996 1-4 NB = 1786.9660 1-4 EEL = 24363.2742 VDWAALS = 52959.1749 EELEC = -486100.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 236394.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318130.9101 EKtot = 78273.6678 EPtot = -396404.5780 BOND = 1385.9301 ANGLE = 3731.6452 DIHED = 5411.2127 1-4 NB = 1798.4248 1-4 EEL = 24274.5889 VDWAALS = 52297.0539 EELEC = -485303.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 236395.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318129.8182 EKtot = 78003.0001 EPtot = -396132.8183 BOND = 1420.9808 ANGLE = 3757.4029 DIHED = 5363.0841 1-4 NB = 1812.7533 1-4 EEL = 24270.3810 VDWAALS = 52230.4012 EELEC = -484987.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 236396.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318132.0651 EKtot = 77935.2872 EPtot = -396067.3523 BOND = 1355.4223 ANGLE = 3744.4900 DIHED = 5416.7206 1-4 NB = 1797.6038 1-4 EEL = 24318.2222 VDWAALS = 52317.3118 EELEC = -485017.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 236397.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318131.4156 EKtot = 78074.6033 EPtot = -396206.0189 BOND = 1346.8880 ANGLE = 3708.1793 DIHED = 5368.2013 1-4 NB = 1805.3251 1-4 EEL = 24408.6542 VDWAALS = 52810.7951 EELEC = -485654.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 236398.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318130.0948 EKtot = 77905.6297 EPtot = -396035.7245 BOND = 1393.7256 ANGLE = 3696.8422 DIHED = 5396.9059 1-4 NB = 1794.8333 1-4 EEL = 24354.8060 VDWAALS = 53039.7149 EELEC = -485712.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 236399.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318131.8417 EKtot = 77889.2978 EPtot = -396021.1394 BOND = 1407.3535 ANGLE = 3733.3956 DIHED = 5426.1092 1-4 NB = 1763.6835 1-4 EEL = 24264.8230 VDWAALS = 53218.6022 EELEC = -485835.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 236400.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318130.7835 EKtot = 78176.8549 EPtot = -396307.6384 BOND = 1451.5305 ANGLE = 3689.4754 DIHED = 5407.6071 1-4 NB = 1752.1137 1-4 EEL = 24302.2874 VDWAALS = 52616.6103 EELEC = -485527.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6452E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 236401.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318130.1312 EKtot = 77834.3104 EPtot = -395964.4416 BOND = 1385.2570 ANGLE = 3704.8386 DIHED = 5355.8769 1-4 NB = 1795.9203 1-4 EEL = 24373.0229 VDWAALS = 52705.4693 EELEC = -485284.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 236402.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318130.9747 EKtot = 78033.3594 EPtot = -396164.3342 BOND = 1412.7297 ANGLE = 3690.1140 DIHED = 5353.9743 1-4 NB = 1791.1404 1-4 EEL = 24388.8463 VDWAALS = 52385.0076 EELEC = -485186.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 236403.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318131.9521 EKtot = 78047.1800 EPtot = -396179.1321 BOND = 1397.5633 ANGLE = 3697.8633 DIHED = 5380.2688 1-4 NB = 1784.2014 1-4 EEL = 24321.4176 VDWAALS = 52522.2983 EELEC = -485282.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 236404.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318130.9943 EKtot = 78201.3408 EPtot = -396332.3351 BOND = 1412.4116 ANGLE = 3683.0820 DIHED = 5382.2490 1-4 NB = 1769.1094 1-4 EEL = 24373.3817 VDWAALS = 52677.0772 EELEC = -485629.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 236405.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318132.1747 EKtot = 78190.6837 EPtot = -396322.8584 BOND = 1403.7064 ANGLE = 3762.5509 DIHED = 5397.3879 1-4 NB = 1797.9952 1-4 EEL = 24337.3240 VDWAALS = 52902.8961 EELEC = -485924.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 236406.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.0613 EKtot = 78077.0838 EPtot = -396208.1451 BOND = 1401.9090 ANGLE = 3669.2710 DIHED = 5403.4937 1-4 NB = 1805.0080 1-4 EEL = 24358.6618 VDWAALS = 52859.2067 EELEC = -485705.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 236407.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318131.1235 EKtot = 78065.3474 EPtot = -396196.4710 BOND = 1385.7520 ANGLE = 3662.2182 DIHED = 5359.3064 1-4 NB = 1798.7958 1-4 EEL = 24366.1261 VDWAALS = 52253.5705 EELEC = -485022.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 236408.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318133.4778 EKtot = 78435.2383 EPtot = -396568.7162 BOND = 1334.9038 ANGLE = 3615.1997 DIHED = 5385.2141 1-4 NB = 1810.2181 1-4 EEL = 24336.0198 VDWAALS = 52458.1905 EELEC = -485508.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 236409.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318132.9709 EKtot = 78297.0747 EPtot = -396430.0455 BOND = 1370.9679 ANGLE = 3591.9887 DIHED = 5360.1428 1-4 NB = 1786.5131 1-4 EEL = 24416.0358 VDWAALS = 52207.9308 EELEC = -485163.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 236410.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318131.6736 EKtot = 78217.1180 EPtot = -396348.7916 BOND = 1388.4272 ANGLE = 3664.0955 DIHED = 5351.0323 1-4 NB = 1823.2970 1-4 EEL = 24345.6211 VDWAALS = 52632.0225 EELEC = -485553.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 236411.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318131.7369 EKtot = 77852.3297 EPtot = -395984.0666 BOND = 1402.4149 ANGLE = 3756.0054 DIHED = 5365.0074 1-4 NB = 1779.8831 1-4 EEL = 24288.8558 VDWAALS = 52632.6259 EELEC = -485208.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 236412.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318131.0021 EKtot = 78204.3573 EPtot = -396335.3594 BOND = 1495.1117 ANGLE = 3655.0918 DIHED = 5379.1259 1-4 NB = 1761.8019 1-4 EEL = 24347.5971 VDWAALS = 53259.1232 EELEC = -486233.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 236413.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318131.6620 EKtot = 78071.1538 EPtot = -396202.8158 BOND = 1427.4437 ANGLE = 3729.3449 DIHED = 5360.8248 1-4 NB = 1791.3675 1-4 EEL = 24302.1710 VDWAALS = 52396.0840 EELEC = -485210.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 236414.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318132.4687 EKtot = 78017.2975 EPtot = -396149.7662 BOND = 1398.0418 ANGLE = 3651.9550 DIHED = 5423.6061 1-4 NB = 1779.1687 1-4 EEL = 24336.4438 VDWAALS = 52762.6178 EELEC = -485501.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 236415.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318131.4272 EKtot = 77708.8873 EPtot = -395840.3145 BOND = 1435.4834 ANGLE = 3736.8721 DIHED = 5375.6632 1-4 NB = 1781.0280 1-4 EEL = 24287.6330 VDWAALS = 52487.0189 EELEC = -484944.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 236416.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318132.3126 EKtot = 77867.7692 EPtot = -396000.0818 BOND = 1370.1792 ANGLE = 3716.0186 DIHED = 5386.0071 1-4 NB = 1775.4740 1-4 EEL = 24333.3068 VDWAALS = 52362.0367 EELEC = -484943.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 236417.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.1266 EKtot = 78048.9717 EPtot = -396179.0983 BOND = 1421.8314 ANGLE = 3779.2776 DIHED = 5357.6047 1-4 NB = 1799.8713 1-4 EEL = 24313.0443 VDWAALS = 52576.4902 EELEC = -485427.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 236418.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318131.2698 EKtot = 78249.4167 EPtot = -396380.6865 BOND = 1385.1573 ANGLE = 3657.5196 DIHED = 5371.7624 1-4 NB = 1810.8227 1-4 EEL = 24369.9533 VDWAALS = 52682.2798 EELEC = -485658.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 236419.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318131.9835 EKtot = 78176.8121 EPtot = -396308.7956 BOND = 1390.7738 ANGLE = 3708.0632 DIHED = 5368.3941 1-4 NB = 1807.0127 1-4 EEL = 24336.4434 VDWAALS = 52985.1588 EELEC = -485904.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 236420.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318132.8577 EKtot = 78063.0996 EPtot = -396195.9572 BOND = 1377.2196 ANGLE = 3659.1214 DIHED = 5390.4414 1-4 NB = 1780.8969 1-4 EEL = 24409.6885 VDWAALS = 52059.3997 EELEC = -484872.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 236421.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318131.1144 EKtot = 78435.7793 EPtot = -396566.8937 BOND = 1362.0803 ANGLE = 3693.9637 DIHED = 5386.2695 1-4 NB = 1798.4897 1-4 EEL = 24422.8027 VDWAALS = 52217.1346 EELEC = -485447.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 236422.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.5665 EKtot = 78031.2406 EPtot = -396163.8071 BOND = 1407.8601 ANGLE = 3728.6829 DIHED = 5354.1759 1-4 NB = 1796.4017 1-4 EEL = 24366.5671 VDWAALS = 52248.2301 EELEC = -485065.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 236423.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318131.2769 EKtot = 78323.7465 EPtot = -396455.0234 BOND = 1408.8088 ANGLE = 3741.7480 DIHED = 5371.0644 1-4 NB = 1759.9223 1-4 EEL = 24447.1803 VDWAALS = 52582.3926 EELEC = -485766.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 236424.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318129.9131 EKtot = 77900.7634 EPtot = -396030.6765 BOND = 1389.2356 ANGLE = 3778.2825 DIHED = 5399.0726 1-4 NB = 1787.7547 1-4 EEL = 24381.3865 VDWAALS = 52222.7367 EELEC = -484989.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 236425.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318131.7987 EKtot = 77958.2832 EPtot = -396090.0819 BOND = 1440.5959 ANGLE = 3590.4754 DIHED = 5376.2901 1-4 NB = 1796.4976 1-4 EEL = 24420.9679 VDWAALS = 52676.2755 EELEC = -485391.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 236426.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318132.1952 EKtot = 78200.0780 EPtot = -396332.2732 BOND = 1386.8315 ANGLE = 3696.9655 DIHED = 5387.5095 1-4 NB = 1784.2592 1-4 EEL = 24377.9520 VDWAALS = 52577.4771 EELEC = -485543.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 236427.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318131.4452 EKtot = 78086.6419 EPtot = -396218.0870 BOND = 1320.2011 ANGLE = 3685.9056 DIHED = 5386.9225 1-4 NB = 1804.8394 1-4 EEL = 24431.6085 VDWAALS = 51926.0191 EELEC = -484773.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 236428.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318131.7098 EKtot = 78041.9755 EPtot = -396173.6853 BOND = 1419.4169 ANGLE = 3590.4857 DIHED = 5414.9934 1-4 NB = 1806.8486 1-4 EEL = 24343.7875 VDWAALS = 52640.4361 EELEC = -485389.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 236429.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318131.3878 EKtot = 78207.2075 EPtot = -396338.5953 BOND = 1408.9891 ANGLE = 3722.0797 DIHED = 5373.2819 1-4 NB = 1798.2217 1-4 EEL = 24430.5022 VDWAALS = 52718.6737 EELEC = -485790.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 236430.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318130.3651 EKtot = 78054.9889 EPtot = -396185.3540 BOND = 1448.3699 ANGLE = 3695.6132 DIHED = 5384.2473 1-4 NB = 1799.2393 1-4 EEL = 24381.1277 VDWAALS = 52383.5713 EELEC = -485277.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 236431.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318130.4784 EKtot = 78145.0021 EPtot = -396275.4805 BOND = 1389.1419 ANGLE = 3732.4105 DIHED = 5439.7686 1-4 NB = 1815.7484 1-4 EEL = 24400.5415 VDWAALS = 52864.7864 EELEC = -485917.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 236432.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318129.9004 EKtot = 77944.1158 EPtot = -396074.0162 BOND = 1390.9640 ANGLE = 3833.8801 DIHED = 5367.5716 1-4 NB = 1802.1455 1-4 EEL = 24365.4663 VDWAALS = 52101.8297 EELEC = -484935.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 236433.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318131.1955 EKtot = 78070.4355 EPtot = -396201.6310 BOND = 1380.3538 ANGLE = 3806.3799 DIHED = 5415.3900 1-4 NB = 1798.5502 1-4 EEL = 24400.0562 VDWAALS = 52716.3279 EELEC = -485718.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 236434.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318131.3109 EKtot = 78199.3952 EPtot = -396330.7061 BOND = 1434.0191 ANGLE = 3687.0609 DIHED = 5339.5888 1-4 NB = 1795.6557 1-4 EEL = 24366.6634 VDWAALS = 52617.1576 EELEC = -485570.8515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 236435.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318130.4927 EKtot = 78151.8025 EPtot = -396282.2952 BOND = 1394.7053 ANGLE = 3702.8057 DIHED = 5394.9858 1-4 NB = 1839.7542 1-4 EEL = 24408.2874 VDWAALS = 52953.1906 EELEC = -485976.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5481E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 236436.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318132.2757 EKtot = 78363.9982 EPtot = -396496.2739 BOND = 1396.3320 ANGLE = 3684.3675 DIHED = 5402.5956 1-4 NB = 1794.9957 1-4 EEL = 24400.6920 VDWAALS = 53065.9686 EELEC = -486241.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 236437.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318129.1691 EKtot = 78091.4892 EPtot = -396220.6582 BOND = 1374.3910 ANGLE = 3802.7882 DIHED = 5372.0622 1-4 NB = 1800.2682 1-4 EEL = 24443.3950 VDWAALS = 52684.2863 EELEC = -485697.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 236438.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318130.0384 EKtot = 77910.7773 EPtot = -396040.8157 BOND = 1452.1252 ANGLE = 3725.6534 DIHED = 5358.0814 1-4 NB = 1781.3774 1-4 EEL = 24382.8158 VDWAALS = 52405.6150 EELEC = -485146.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 236439.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318129.9013 EKtot = 78339.6143 EPtot = -396469.5156 BOND = 1413.6954 ANGLE = 3703.0859 DIHED = 5326.4651 1-4 NB = 1798.1430 1-4 EEL = 24341.2948 VDWAALS = 52432.6600 EELEC = -485484.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 236440.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318132.6393 EKtot = 78105.2150 EPtot = -396237.8542 BOND = 1399.7915 ANGLE = 3702.7654 DIHED = 5416.3176 1-4 NB = 1781.7442 1-4 EEL = 24340.6554 VDWAALS = 52312.3551 EELEC = -485191.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 236441.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318131.2341 EKtot = 78328.6501 EPtot = -396459.8842 BOND = 1361.5118 ANGLE = 3786.4816 DIHED = 5390.7999 1-4 NB = 1782.5420 1-4 EEL = 24301.2284 VDWAALS = 52546.8050 EELEC = -485629.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 236442.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318131.3806 EKtot = 78089.0302 EPtot = -396220.4108 BOND = 1366.5705 ANGLE = 3649.0730 DIHED = 5348.7879 1-4 NB = 1822.1833 1-4 EEL = 24439.1686 VDWAALS = 52212.5876 EELEC = -485058.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 236443.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318132.0199 EKtot = 78292.5451 EPtot = -396424.5650 BOND = 1363.6087 ANGLE = 3734.2219 DIHED = 5378.3432 1-4 NB = 1772.8877 1-4 EEL = 24386.2026 VDWAALS = 52618.8620 EELEC = -485678.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 236444.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318132.9116 EKtot = 78201.7510 EPtot = -396334.6626 BOND = 1362.6436 ANGLE = 3700.5578 DIHED = 5384.8003 1-4 NB = 1827.4703 1-4 EEL = 24381.6113 VDWAALS = 53106.4298 EELEC = -486098.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 236445.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318130.9486 EKtot = 78297.3744 EPtot = -396428.3230 BOND = 1403.8327 ANGLE = 3645.6201 DIHED = 5365.8162 1-4 NB = 1802.7142 1-4 EEL = 24355.9086 VDWAALS = 52156.0734 EELEC = -485158.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 236446.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318130.9803 EKtot = 78261.9642 EPtot = -396392.9444 BOND = 1398.8261 ANGLE = 3724.8127 DIHED = 5357.4422 1-4 NB = 1764.2271 1-4 EEL = 24353.7093 VDWAALS = 51976.3643 EELEC = -484968.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 236447.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318129.9782 EKtot = 78033.8613 EPtot = -396163.8395 BOND = 1355.3312 ANGLE = 3658.9023 DIHED = 5358.6049 1-4 NB = 1797.7009 1-4 EEL = 24401.0779 VDWAALS = 52623.5341 EELEC = -485358.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 236448.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318129.9744 EKtot = 78282.8096 EPtot = -396412.7840 BOND = 1442.6144 ANGLE = 3630.4624 DIHED = 5361.3285 1-4 NB = 1770.5359 1-4 EEL = 24401.6714 VDWAALS = 52170.0697 EELEC = -485189.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 236449.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318130.7932 EKtot = 78028.5356 EPtot = -396159.3287 BOND = 1374.9941 ANGLE = 3648.2440 DIHED = 5351.9923 1-4 NB = 1791.7546 1-4 EEL = 24374.1527 VDWAALS = 52902.0897 EELEC = -485602.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 236450.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318130.5349 EKtot = 78127.4162 EPtot = -396257.9511 BOND = 1416.5303 ANGLE = 3720.3256 DIHED = 5371.6122 1-4 NB = 1801.4804 1-4 EEL = 24384.6133 VDWAALS = 52399.7803 EELEC = -485352.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 236451.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318131.6143 EKtot = 78087.4177 EPtot = -396219.0321 BOND = 1387.9591 ANGLE = 3713.5888 DIHED = 5395.3329 1-4 NB = 1770.1832 1-4 EEL = 24386.8647 VDWAALS = 52643.9414 EELEC = -485516.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 236452.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318130.5028 EKtot = 78237.0017 EPtot = -396367.5046 BOND = 1383.8947 ANGLE = 3711.3136 DIHED = 5425.0549 1-4 NB = 1764.5588 1-4 EEL = 24364.2892 VDWAALS = 52649.3738 EELEC = -485665.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 236453.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318129.8086 EKtot = 78077.1804 EPtot = -396206.9890 BOND = 1426.7239 ANGLE = 3685.5221 DIHED = 5374.5498 1-4 NB = 1804.3447 1-4 EEL = 24420.7309 VDWAALS = 52564.8565 EELEC = -485483.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 236454.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318130.2971 EKtot = 78166.5227 EPtot = -396296.8199 BOND = 1419.2669 ANGLE = 3670.7337 DIHED = 5366.5839 1-4 NB = 1799.1118 1-4 EEL = 24309.7003 VDWAALS = 52599.6767 EELEC = -485461.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 236455.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.0883 EKtot = 78152.3016 EPtot = -396284.3899 BOND = 1396.6517 ANGLE = 3655.0209 DIHED = 5387.2081 1-4 NB = 1807.1260 1-4 EEL = 24365.0971 VDWAALS = 52373.0991 EELEC = -485268.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 236456.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318131.5093 EKtot = 78026.0051 EPtot = -396157.5143 BOND = 1367.2625 ANGLE = 3688.2446 DIHED = 5418.5288 1-4 NB = 1769.7066 1-4 EEL = 24324.0425 VDWAALS = 52406.6585 EELEC = -485131.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 236457.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318131.8934 EKtot = 78034.3526 EPtot = -396166.2460 BOND = 1352.2192 ANGLE = 3696.6993 DIHED = 5334.9996 1-4 NB = 1784.7454 1-4 EEL = 24368.3691 VDWAALS = 52395.3959 EELEC = -485098.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 236458.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318131.1344 EKtot = 78094.2495 EPtot = -396225.3839 BOND = 1373.9480 ANGLE = 3672.2213 DIHED = 5368.4682 1-4 NB = 1822.1764 1-4 EEL = 24426.9987 VDWAALS = 52818.9290 EELEC = -485708.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 236459.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318131.4113 EKtot = 78282.5474 EPtot = -396413.9587 BOND = 1325.7741 ANGLE = 3692.0472 DIHED = 5383.3066 1-4 NB = 1759.1551 1-4 EEL = 24336.1926 VDWAALS = 52808.9061 EELEC = -485719.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 236460.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318131.9882 EKtot = 78457.4880 EPtot = -396589.4762 BOND = 1403.8830 ANGLE = 3667.4970 DIHED = 5369.8764 1-4 NB = 1768.6282 1-4 EEL = 24373.0524 VDWAALS = 52484.9238 EELEC = -485657.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 236461.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318131.6767 EKtot = 78247.5851 EPtot = -396379.2618 BOND = 1433.8533 ANGLE = 3705.8346 DIHED = 5391.0937 1-4 NB = 1772.5068 1-4 EEL = 24317.9746 VDWAALS = 52322.2716 EELEC = -485322.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 236462.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318130.4664 EKtot = 78286.4950 EPtot = -396416.9614 BOND = 1397.7790 ANGLE = 3784.1344 DIHED = 5355.1098 1-4 NB = 1779.9662 1-4 EEL = 24339.5372 VDWAALS = 52532.8303 EELEC = -485606.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 236463.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318130.1699 EKtot = 78049.0464 EPtot = -396179.2163 BOND = 1409.9652 ANGLE = 3784.1701 DIHED = 5329.7651 1-4 NB = 1782.2738 1-4 EEL = 24380.3664 VDWAALS = 52450.6693 EELEC = -485316.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 236464.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318129.3028 EKtot = 78022.5980 EPtot = -396151.9008 BOND = 1412.8237 ANGLE = 3699.2315 DIHED = 5384.9250 1-4 NB = 1801.6501 1-4 EEL = 24422.2258 VDWAALS = 52294.0495 EELEC = -485166.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 236465.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318128.4260 EKtot = 77956.2590 EPtot = -396084.6850 BOND = 1394.4706 ANGLE = 3779.8312 DIHED = 5436.2319 1-4 NB = 1764.3962 1-4 EEL = 24346.1021 VDWAALS = 52630.5014 EELEC = -485436.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 236466.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318131.7540 EKtot = 78037.1095 EPtot = -396168.8634 BOND = 1379.0109 ANGLE = 3640.3645 DIHED = 5376.2712 1-4 NB = 1797.0122 1-4 EEL = 24425.2491 VDWAALS = 52827.3826 EELEC = -485614.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 236467.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318132.9191 EKtot = 78206.1914 EPtot = -396339.1105 BOND = 1387.1245 ANGLE = 3634.0705 DIHED = 5408.4323 1-4 NB = 1794.4893 1-4 EEL = 24370.7289 VDWAALS = 52796.1968 EELEC = -485730.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 236468.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318131.2022 EKtot = 77960.6322 EPtot = -396091.8344 BOND = 1434.5353 ANGLE = 3791.7794 DIHED = 5393.1101 1-4 NB = 1743.0003 1-4 EEL = 24246.6394 VDWAALS = 52344.5679 EELEC = -485045.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 236469.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318130.9414 EKtot = 77826.6863 EPtot = -395957.6277 BOND = 1397.9502 ANGLE = 3695.9484 DIHED = 5405.7887 1-4 NB = 1807.1762 1-4 EEL = 24317.5512 VDWAALS = 52561.3494 EELEC = -485143.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 236470.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318132.3388 EKtot = 78194.6220 EPtot = -396326.9608 BOND = 1413.3187 ANGLE = 3692.4207 DIHED = 5371.6141 1-4 NB = 1764.5547 1-4 EEL = 24316.8590 VDWAALS = 52630.6360 EELEC = -485516.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 236471.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318132.0223 EKtot = 77923.3080 EPtot = -396055.3302 BOND = 1366.8966 ANGLE = 3639.9747 DIHED = 5414.7879 1-4 NB = 1797.0825 1-4 EEL = 24485.1320 VDWAALS = 52408.3523 EELEC = -485167.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 236472.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318131.1539 EKtot = 78019.5064 EPtot = -396150.6603 BOND = 1416.9614 ANGLE = 3658.0987 DIHED = 5392.1973 1-4 NB = 1776.4642 1-4 EEL = 24384.2382 VDWAALS = 52089.6322 EELEC = -484868.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 236473.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318132.2475 EKtot = 78172.8717 EPtot = -396305.1192 BOND = 1367.7107 ANGLE = 3614.5767 DIHED = 5381.6542 1-4 NB = 1792.4771 1-4 EEL = 24386.6812 VDWAALS = 52325.9241 EELEC = -485174.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 236474.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318132.0187 EKtot = 78317.5788 EPtot = -396449.5975 BOND = 1374.8274 ANGLE = 3650.5621 DIHED = 5394.5438 1-4 NB = 1774.0504 1-4 EEL = 24309.4461 VDWAALS = 52355.1646 EELEC = -485308.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 236475.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318130.9353 EKtot = 77946.3465 EPtot = -396077.2819 BOND = 1385.1498 ANGLE = 3675.4457 DIHED = 5359.2165 1-4 NB = 1790.9122 1-4 EEL = 24359.3622 VDWAALS = 52126.2417 EELEC = -484773.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 236476.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318132.3406 EKtot = 78156.5010 EPtot = -396288.8417 BOND = 1359.9751 ANGLE = 3694.5066 DIHED = 5377.9175 1-4 NB = 1788.9650 1-4 EEL = 24423.9651 VDWAALS = 52359.5474 EELEC = -485293.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 236477.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318130.5630 EKtot = 78118.3090 EPtot = -396248.8720 BOND = 1386.5590 ANGLE = 3672.7828 DIHED = 5388.0916 1-4 NB = 1778.4949 1-4 EEL = 24391.4505 VDWAALS = 52474.3225 EELEC = -485340.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 236478.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318130.9716 EKtot = 78340.9123 EPtot = -396471.8839 BOND = 1391.1270 ANGLE = 3746.3937 DIHED = 5345.3699 1-4 NB = 1774.1026 1-4 EEL = 24395.9889 VDWAALS = 52839.2351 EELEC = -485964.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 236479.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318131.3107 EKtot = 78195.4227 EPtot = -396326.7334 BOND = 1364.1002 ANGLE = 3752.9782 DIHED = 5445.3355 1-4 NB = 1753.7069 1-4 EEL = 24373.4779 VDWAALS = 52403.3037 EELEC = -485419.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 236480.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318132.0911 EKtot = 78359.7103 EPtot = -396491.8014 BOND = 1446.6157 ANGLE = 3667.3118 DIHED = 5350.6869 1-4 NB = 1801.3766 1-4 EEL = 24303.1645 VDWAALS = 52382.4347 EELEC = -485443.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 236481.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318130.9993 EKtot = 77909.7017 EPtot = -396040.7010 BOND = 1421.6951 ANGLE = 3722.1065 DIHED = 5399.3227 1-4 NB = 1796.6893 1-4 EEL = 24380.2270 VDWAALS = 52309.6769 EELEC = -485070.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 236482.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318132.3596 EKtot = 78430.1076 EPtot = -396562.4672 BOND = 1445.9603 ANGLE = 3757.8203 DIHED = 5384.2338 1-4 NB = 1755.7255 1-4 EEL = 24342.5837 VDWAALS = 52954.3272 EELEC = -486203.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 236483.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318132.2959 EKtot = 78041.0584 EPtot = -396173.3543 BOND = 1385.7221 ANGLE = 3737.0723 DIHED = 5346.8228 1-4 NB = 1764.1973 1-4 EEL = 24332.3589 VDWAALS = 52403.3772 EELEC = -485142.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 236484.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318131.5694 EKtot = 78452.9016 EPtot = -396584.4710 BOND = 1375.1144 ANGLE = 3696.2442 DIHED = 5361.3283 1-4 NB = 1803.9016 1-4 EEL = 24443.4607 VDWAALS = 52687.1471 EELEC = -485951.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9122E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 236485.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318129.7600 EKtot = 77704.6442 EPtot = -395834.4042 BOND = 1407.1454 ANGLE = 3701.4919 DIHED = 5373.9847 1-4 NB = 1801.0674 1-4 EEL = 24343.9268 VDWAALS = 51716.7000 EELEC = -484178.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 236486.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318132.6296 EKtot = 78289.5913 EPtot = -396422.2209 BOND = 1354.6577 ANGLE = 3745.4173 DIHED = 5375.3174 1-4 NB = 1784.6993 1-4 EEL = 24427.6078 VDWAALS = 52456.3660 EELEC = -485566.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 236487.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318131.1304 EKtot = 77921.2504 EPtot = -396052.3808 BOND = 1406.7179 ANGLE = 3716.2986 DIHED = 5375.7290 1-4 NB = 1752.2697 1-4 EEL = 24337.3244 VDWAALS = 52349.9223 EELEC = -484990.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 236488.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318130.9832 EKtot = 78352.2264 EPtot = -396483.2096 BOND = 1417.6725 ANGLE = 3681.7471 DIHED = 5375.3781 1-4 NB = 1798.2613 1-4 EEL = 24370.5487 VDWAALS = 52522.6116 EELEC = -485649.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 236489.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318130.8684 EKtot = 77970.5998 EPtot = -396101.4682 BOND = 1363.1052 ANGLE = 3726.7876 DIHED = 5370.8318 1-4 NB = 1793.3242 1-4 EEL = 24337.0877 VDWAALS = 52287.8847 EELEC = -484980.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 236490.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.6464 EKtot = 78307.5801 EPtot = -396439.2265 BOND = 1395.1311 ANGLE = 3684.7583 DIHED = 5332.5503 1-4 NB = 1798.9116 1-4 EEL = 24387.8908 VDWAALS = 52456.8868 EELEC = -485495.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 236491.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318130.9929 EKtot = 78251.1832 EPtot = -396382.1761 BOND = 1374.7742 ANGLE = 3674.8428 DIHED = 5366.8473 1-4 NB = 1777.2421 1-4 EEL = 24400.2777 VDWAALS = 52259.1084 EELEC = -485235.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 236492.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318129.2284 EKtot = 78150.7071 EPtot = -396279.9356 BOND = 1427.2038 ANGLE = 3671.6673 DIHED = 5362.4601 1-4 NB = 1768.0484 1-4 EEL = 24399.4907 VDWAALS = 52053.9529 EELEC = -484962.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 236493.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318130.4738 EKtot = 77907.3648 EPtot = -396037.8386 BOND = 1404.5845 ANGLE = 3752.4573 DIHED = 5380.1163 1-4 NB = 1798.2679 1-4 EEL = 24392.6138 VDWAALS = 52623.3645 EELEC = -485389.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 236494.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318131.6227 EKtot = 78093.1449 EPtot = -396224.7676 BOND = 1391.1503 ANGLE = 3712.6545 DIHED = 5393.6100 1-4 NB = 1814.8584 1-4 EEL = 24380.0324 VDWAALS = 52162.0694 EELEC = -485079.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 236495.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318130.2667 EKtot = 78340.1864 EPtot = -396470.4532 BOND = 1447.9856 ANGLE = 3705.1853 DIHED = 5384.1903 1-4 NB = 1739.0892 1-4 EEL = 24266.1858 VDWAALS = 52237.0159 EELEC = -485250.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 236496.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318130.6281 EKtot = 77932.3527 EPtot = -396062.9808 BOND = 1418.2871 ANGLE = 3797.2032 DIHED = 5423.4757 1-4 NB = 1764.2792 1-4 EEL = 24285.6051 VDWAALS = 52369.6597 EELEC = -485121.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 236497.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318130.2504 EKtot = 78298.5377 EPtot = -396428.7882 BOND = 1449.4187 ANGLE = 3717.1973 DIHED = 5390.2274 1-4 NB = 1769.6249 1-4 EEL = 24297.6050 VDWAALS = 52161.2257 EELEC = -485214.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 236498.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318131.6876 EKtot = 78115.1115 EPtot = -396246.7991 BOND = 1440.5357 ANGLE = 3669.8784 DIHED = 5396.2636 1-4 NB = 1771.5297 1-4 EEL = 24382.9577 VDWAALS = 52532.8337 EELEC = -485440.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 236499.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318129.5920 EKtot = 78096.1666 EPtot = -396225.7586 BOND = 1352.3446 ANGLE = 3798.7742 DIHED = 5387.3664 1-4 NB = 1826.6710 1-4 EEL = 24364.1397 VDWAALS = 52311.9573 EELEC = -485267.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7625E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 236500.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318129.7218 EKtot = 77909.9059 EPtot = -396039.6277 BOND = 1428.3691 ANGLE = 3720.7237 DIHED = 5389.2013 1-4 NB = 1777.1828 1-4 EEL = 24359.5557 VDWAALS = 52366.7326 EELEC = -485081.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7015E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 236501.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318128.8285 EKtot = 77863.5553 EPtot = -395992.3838 BOND = 1445.5517 ANGLE = 3831.8795 DIHED = 5407.2405 1-4 NB = 1773.5107 1-4 EEL = 24379.5325 VDWAALS = 52539.2780 EELEC = -485369.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 236502.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318131.8787 EKtot = 78005.1595 EPtot = -396137.0382 BOND = 1427.8169 ANGLE = 3757.6419 DIHED = 5388.8503 1-4 NB = 1783.5450 1-4 EEL = 24412.7919 VDWAALS = 52388.0084 EELEC = -485295.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 236503.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318130.2875 EKtot = 77878.3188 EPtot = -396008.6063 BOND = 1422.0950 ANGLE = 3671.7967 DIHED = 5382.0725 1-4 NB = 1771.8936 1-4 EEL = 24340.5607 VDWAALS = 52000.4645 EELEC = -484597.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 236504.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318131.0140 EKtot = 78333.5834 EPtot = -396464.5974 BOND = 1400.5981 ANGLE = 3750.6370 DIHED = 5370.5594 1-4 NB = 1810.5830 1-4 EEL = 24416.6502 VDWAALS = 52826.0174 EELEC = -486039.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 236505.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318131.8682 EKtot = 77911.9758 EPtot = -396043.8439 BOND = 1410.6155 ANGLE = 3749.6723 DIHED = 5399.1870 1-4 NB = 1771.8100 1-4 EEL = 24349.0941 VDWAALS = 53352.9027 EELEC = -486077.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 236506.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318130.8928 EKtot = 78281.1627 EPtot = -396412.0555 BOND = 1387.9512 ANGLE = 3712.7928 DIHED = 5401.8611 1-4 NB = 1791.6412 1-4 EEL = 24422.4064 VDWAALS = 52405.9832 EELEC = -485534.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 236507.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318132.3309 EKtot = 78342.3700 EPtot = -396474.7008 BOND = 1379.9802 ANGLE = 3759.9312 DIHED = 5382.1184 1-4 NB = 1785.7188 1-4 EEL = 24423.3046 VDWAALS = 52606.0040 EELEC = -485811.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 236508.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318130.4936 EKtot = 77927.6470 EPtot = -396058.1407 BOND = 1368.6362 ANGLE = 3791.9798 DIHED = 5395.1277 1-4 NB = 1789.2282 1-4 EEL = 24350.0690 VDWAALS = 52471.7769 EELEC = -485224.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 236509.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.5132 EKtot = 78307.7486 EPtot = -396439.2619 BOND = 1366.7534 ANGLE = 3714.2406 DIHED = 5370.0654 1-4 NB = 1792.4230 1-4 EEL = 24441.7016 VDWAALS = 52149.2769 EELEC = -485273.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 236510.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318130.7990 EKtot = 78000.5955 EPtot = -396131.3945 BOND = 1365.8560 ANGLE = 3762.4313 DIHED = 5358.7929 1-4 NB = 1824.9125 1-4 EEL = 24363.8958 VDWAALS = 52355.9424 EELEC = -485163.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 236511.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.3434 EKtot = 78307.5221 EPtot = -396438.8655 BOND = 1355.2900 ANGLE = 3748.5443 DIHED = 5395.8446 1-4 NB = 1799.4720 1-4 EEL = 24343.2634 VDWAALS = 52658.0066 EELEC = -485739.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 236512.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318131.5917 EKtot = 78036.0347 EPtot = -396167.6264 BOND = 1408.3996 ANGLE = 3581.5200 DIHED = 5407.5823 1-4 NB = 1774.1366 1-4 EEL = 24438.5381 VDWAALS = 52182.5484 EELEC = -484960.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 236513.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318131.0438 EKtot = 77930.9922 EPtot = -396062.0360 BOND = 1383.7388 ANGLE = 3698.5746 DIHED = 5371.4042 1-4 NB = 1761.9425 1-4 EEL = 24294.3364 VDWAALS = 52600.7911 EELEC = -485172.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 236514.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318131.0932 EKtot = 78116.5366 EPtot = -396247.6299 BOND = 1403.3837 ANGLE = 3658.6183 DIHED = 5380.5825 1-4 NB = 1780.9579 1-4 EEL = 24307.7744 VDWAALS = 52676.2286 EELEC = -485455.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 236515.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318131.6102 EKtot = 78202.4566 EPtot = -396334.0667 BOND = 1390.8122 ANGLE = 3728.2249 DIHED = 5392.3284 1-4 NB = 1800.6428 1-4 EEL = 24352.2290 VDWAALS = 52480.7477 EELEC = -485479.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 236516.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318130.3450 EKtot = 78010.3988 EPtot = -396140.7438 BOND = 1362.2865 ANGLE = 3782.7170 DIHED = 5400.4750 1-4 NB = 1795.9824 1-4 EEL = 24349.0765 VDWAALS = 52549.6320 EELEC = -485380.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 236517.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.5050 EKtot = 78107.8168 EPtot = -396239.3217 BOND = 1455.5458 ANGLE = 3653.7354 DIHED = 5414.2277 1-4 NB = 1796.1889 1-4 EEL = 24417.6531 VDWAALS = 52869.5244 EELEC = -485846.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 236518.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318130.7519 EKtot = 78227.1535 EPtot = -396357.9053 BOND = 1446.8166 ANGLE = 3663.2959 DIHED = 5355.5836 1-4 NB = 1779.3378 1-4 EEL = 24352.7565 VDWAALS = 52681.7244 EELEC = -485637.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 236519.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318131.7222 EKtot = 78174.0346 EPtot = -396305.7568 BOND = 1374.3947 ANGLE = 3656.5559 DIHED = 5375.1899 1-4 NB = 1771.5771 1-4 EEL = 24396.4617 VDWAALS = 52532.8851 EELEC = -485412.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 236520.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318131.1571 EKtot = 77952.4732 EPtot = -396083.6303 BOND = 1412.7609 ANGLE = 3618.0730 DIHED = 5385.8521 1-4 NB = 1818.6373 1-4 EEL = 24413.5718 VDWAALS = 52530.3132 EELEC = -485262.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 236521.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318130.5459 EKtot = 78118.9817 EPtot = -396249.5276 BOND = 1409.0297 ANGLE = 3698.8895 DIHED = 5376.7545 1-4 NB = 1793.6734 1-4 EEL = 24359.8583 VDWAALS = 52699.3084 EELEC = -485587.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 236522.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318132.2813 EKtot = 78203.0186 EPtot = -396335.2999 BOND = 1389.9296 ANGLE = 3667.5458 DIHED = 5354.7768 1-4 NB = 1795.9032 1-4 EEL = 24406.0723 VDWAALS = 51899.9055 EELEC = -484849.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 236523.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318131.3835 EKtot = 78101.1211 EPtot = -396232.5046 BOND = 1425.1263 ANGLE = 3699.6984 DIHED = 5377.3691 1-4 NB = 1791.9682 1-4 EEL = 24333.5201 VDWAALS = 52462.8268 EELEC = -485323.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 236524.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318130.3856 EKtot = 78215.1705 EPtot = -396345.5560 BOND = 1392.2113 ANGLE = 3659.3363 DIHED = 5372.0240 1-4 NB = 1801.8735 1-4 EEL = 24379.5936 VDWAALS = 52673.2530 EELEC = -485623.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 236525.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318130.3426 EKtot = 78115.1252 EPtot = -396245.4678 BOND = 1381.1881 ANGLE = 3708.1585 DIHED = 5369.5698 1-4 NB = 1793.7472 1-4 EEL = 24318.7198 VDWAALS = 52523.3302 EELEC = -485340.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 236526.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318131.4069 EKtot = 78202.8633 EPtot = -396334.2702 BOND = 1389.2926 ANGLE = 3714.3630 DIHED = 5385.3666 1-4 NB = 1775.8152 1-4 EEL = 24404.9432 VDWAALS = 52653.9017 EELEC = -485657.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 236527.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318129.8367 EKtot = 78027.5875 EPtot = -396157.4242 BOND = 1410.7509 ANGLE = 3677.8326 DIHED = 5395.6280 1-4 NB = 1816.1108 1-4 EEL = 24343.2046 VDWAALS = 52254.2240 EELEC = -485055.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 236528.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318130.8882 EKtot = 77991.2338 EPtot = -396122.1219 BOND = 1421.1050 ANGLE = 3804.2295 DIHED = 5367.8484 1-4 NB = 1779.5411 1-4 EEL = 24428.5028 VDWAALS = 52146.8484 EELEC = -485070.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 236529.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318131.2362 EKtot = 78345.0486 EPtot = -396476.2847 BOND = 1423.1202 ANGLE = 3689.0490 DIHED = 5395.8849 1-4 NB = 1774.8330 1-4 EEL = 24325.3857 VDWAALS = 52458.8474 EELEC = -485543.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 236530.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318129.8320 EKtot = 78059.9385 EPtot = -396189.7705 BOND = 1417.1363 ANGLE = 3745.0556 DIHED = 5385.3694 1-4 NB = 1816.1491 1-4 EEL = 24404.4573 VDWAALS = 52177.5705 EELEC = -485135.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 236531.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318130.1259 EKtot = 78028.9517 EPtot = -396159.0777 BOND = 1383.6133 ANGLE = 3718.0009 DIHED = 5409.6270 1-4 NB = 1784.4585 1-4 EEL = 24370.7796 VDWAALS = 52015.4794 EELEC = -484841.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 236532.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318130.3193 EKtot = 78207.0839 EPtot = -396337.4031 BOND = 1400.9394 ANGLE = 3726.2991 DIHED = 5398.6012 1-4 NB = 1794.4073 1-4 EEL = 24406.4254 VDWAALS = 52122.4460 EELEC = -485186.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 236533.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318130.7582 EKtot = 78067.6666 EPtot = -396198.4248 BOND = 1452.0247 ANGLE = 3760.7085 DIHED = 5328.9714 1-4 NB = 1767.6195 1-4 EEL = 24314.0111 VDWAALS = 52117.5465 EELEC = -484939.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 236534.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318130.5701 EKtot = 77885.0468 EPtot = -396015.6169 BOND = 1422.0709 ANGLE = 3835.6418 DIHED = 5398.2454 1-4 NB = 1780.1243 1-4 EEL = 24386.8627 VDWAALS = 52283.5652 EELEC = -485122.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 236535.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318130.5847 EKtot = 77962.6339 EPtot = -396093.2186 BOND = 1398.4135 ANGLE = 3714.5887 DIHED = 5354.8078 1-4 NB = 1810.4525 1-4 EEL = 24402.2125 VDWAALS = 52211.7953 EELEC = -484985.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 236536.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318130.3988 EKtot = 78046.9839 EPtot = -396177.3827 BOND = 1426.3360 ANGLE = 3728.6396 DIHED = 5366.9224 1-4 NB = 1794.5100 1-4 EEL = 24342.5090 VDWAALS = 52664.4999 EELEC = -485500.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 236537.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.5969 EKtot = 78107.2864 EPtot = -396238.8833 BOND = 1439.4125 ANGLE = 3675.3806 DIHED = 5377.1693 1-4 NB = 1817.2178 1-4 EEL = 24406.3968 VDWAALS = 52353.3173 EELEC = -485307.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9545E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 236538.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318130.2737 EKtot = 78157.3796 EPtot = -396287.6533 BOND = 1431.2698 ANGLE = 3783.6515 DIHED = 5401.1474 1-4 NB = 1769.4666 1-4 EEL = 24323.4264 VDWAALS = 52691.0139 EELEC = -485687.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 236539.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.4915 EKtot = 78131.9397 EPtot = -396263.4312 BOND = 1376.5055 ANGLE = 3712.3801 DIHED = 5414.1270 1-4 NB = 1779.9431 1-4 EEL = 24386.5070 VDWAALS = 52059.5844 EELEC = -484992.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 236540.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318130.7443 EKtot = 78369.0960 EPtot = -396499.8403 BOND = 1395.2373 ANGLE = 3704.5510 DIHED = 5385.4564 1-4 NB = 1794.2631 1-4 EEL = 24388.6123 VDWAALS = 52448.8143 EELEC = -485616.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 236541.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318131.7012 EKtot = 78260.4130 EPtot = -396392.1142 BOND = 1403.5003 ANGLE = 3739.4067 DIHED = 5373.2690 1-4 NB = 1766.6377 1-4 EEL = 24295.6914 VDWAALS = 52519.1479 EELEC = -485489.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 236542.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318131.1657 EKtot = 78182.3612 EPtot = -396313.5269 BOND = 1349.7675 ANGLE = 3779.1696 DIHED = 5340.1130 1-4 NB = 1815.7396 1-4 EEL = 24346.8090 VDWAALS = 52747.4475 EELEC = -485692.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 236543.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318130.7833 EKtot = 78148.1373 EPtot = -396278.9206 BOND = 1360.6777 ANGLE = 3706.9134 DIHED = 5367.1387 1-4 NB = 1804.3697 1-4 EEL = 24420.9779 VDWAALS = 52458.6674 EELEC = -485397.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 236544.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318132.2672 EKtot = 78187.2399 EPtot = -396319.5072 BOND = 1356.9306 ANGLE = 3798.2414 DIHED = 5396.7032 1-4 NB = 1770.5025 1-4 EEL = 24415.7510 VDWAALS = 52866.3627 EELEC = -485923.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 236545.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318129.7727 EKtot = 78110.2047 EPtot = -396239.9774 BOND = 1383.5147 ANGLE = 3752.4938 DIHED = 5384.9887 1-4 NB = 1783.6843 1-4 EEL = 24305.2874 VDWAALS = 52343.9966 EELEC = -485193.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 236546.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.4827 EKtot = 78046.7112 EPtot = -396179.1938 BOND = 1367.8498 ANGLE = 3712.9507 DIHED = 5380.5362 1-4 NB = 1814.3785 1-4 EEL = 24430.8575 VDWAALS = 52090.1726 EELEC = -484975.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 236547.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318129.9621 EKtot = 78219.0218 EPtot = -396348.9839 BOND = 1402.9161 ANGLE = 3756.9185 DIHED = 5365.2485 1-4 NB = 1786.7761 1-4 EEL = 24320.1387 VDWAALS = 52723.9022 EELEC = -485704.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 236548.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318131.7598 EKtot = 78042.3118 EPtot = -396174.0716 BOND = 1370.7110 ANGLE = 3638.8976 DIHED = 5361.0263 1-4 NB = 1793.1446 1-4 EEL = 24338.2937 VDWAALS = 52726.0669 EELEC = -485402.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 236549.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318130.2515 EKtot = 77826.8669 EPtot = -395957.1185 BOND = 1386.6847 ANGLE = 3776.2914 DIHED = 5358.0687 1-4 NB = 1798.2643 1-4 EEL = 24385.2166 VDWAALS = 51883.0450 EELEC = -484544.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 236550.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318130.6355 EKtot = 78158.8586 EPtot = -396289.4941 BOND = 1432.5834 ANGLE = 3641.6891 DIHED = 5346.3926 1-4 NB = 1796.9309 1-4 EEL = 24343.2519 VDWAALS = 52450.5372 EELEC = -485300.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 236551.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.4724 EKtot = 78107.1516 EPtot = -396238.6240 BOND = 1351.5931 ANGLE = 3805.2496 DIHED = 5416.5842 1-4 NB = 1768.1626 1-4 EEL = 24285.4469 VDWAALS = 52818.1073 EELEC = -485683.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 236552.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318130.3412 EKtot = 78391.6432 EPtot = -396521.9845 BOND = 1368.1752 ANGLE = 3814.4672 DIHED = 5387.8431 1-4 NB = 1812.8870 1-4 EEL = 24392.8961 VDWAALS = 52654.1820 EELEC = -485952.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 236553.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318130.5150 EKtot = 78111.9928 EPtot = -396242.5078 BOND = 1416.6036 ANGLE = 3752.9811 DIHED = 5421.4459 1-4 NB = 1759.7728 1-4 EEL = 24274.4079 VDWAALS = 52641.5532 EELEC = -485509.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 236554.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318130.7641 EKtot = 77942.4800 EPtot = -396073.2441 BOND = 1390.3489 ANGLE = 3704.9720 DIHED = 5369.4067 1-4 NB = 1768.6443 1-4 EEL = 24256.9708 VDWAALS = 52404.1465 EELEC = -484967.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 236555.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318133.1557 EKtot = 78369.6343 EPtot = -396502.7900 BOND = 1379.0234 ANGLE = 3664.8023 DIHED = 5360.1042 1-4 NB = 1779.4300 1-4 EEL = 24360.1279 VDWAALS = 52669.7772 EELEC = -485716.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 236556.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318133.1051 EKtot = 78299.3590 EPtot = -396432.4641 BOND = 1343.0468 ANGLE = 3692.6626 DIHED = 5331.7643 1-4 NB = 1827.5177 1-4 EEL = 24421.8037 VDWAALS = 52702.1241 EELEC = -485751.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 236557.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318131.1104 EKtot = 78290.0271 EPtot = -396421.1375 BOND = 1430.4197 ANGLE = 3693.9383 DIHED = 5364.0908 1-4 NB = 1772.1206 1-4 EEL = 24324.8369 VDWAALS = 53006.1519 EELEC = -486012.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 236558.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318131.4222 EKtot = 78055.1316 EPtot = -396186.5538 BOND = 1367.2981 ANGLE = 3774.1870 DIHED = 5435.3862 1-4 NB = 1776.0880 1-4 EEL = 24361.3223 VDWAALS = 52674.4131 EELEC = -485575.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 236559.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318131.1640 EKtot = 78061.5518 EPtot = -396192.7158 BOND = 1407.3766 ANGLE = 3697.9002 DIHED = 5371.0051 1-4 NB = 1777.8283 1-4 EEL = 24347.7051 VDWAALS = 52570.7670 EELEC = -485365.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 236560.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318132.4068 EKtot = 78391.4663 EPtot = -396523.8731 BOND = 1392.4756 ANGLE = 3657.4634 DIHED = 5369.3945 1-4 NB = 1798.9600 1-4 EEL = 24417.1106 VDWAALS = 52219.2483 EELEC = -485378.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 236561.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318131.8275 EKtot = 78153.6856 EPtot = -396285.5131 BOND = 1443.5801 ANGLE = 3738.1440 DIHED = 5361.9715 1-4 NB = 1757.4182 1-4 EEL = 24337.3225 VDWAALS = 52532.4136 EELEC = -485456.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 236562.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318132.3501 EKtot = 78271.8898 EPtot = -396404.2399 BOND = 1394.0438 ANGLE = 3699.2121 DIHED = 5391.0866 1-4 NB = 1783.0457 1-4 EEL = 24399.2346 VDWAALS = 52432.3618 EELEC = -485503.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 236563.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318131.4756 EKtot = 78049.9931 EPtot = -396181.4687 BOND = 1441.7167 ANGLE = 3723.8309 DIHED = 5352.4768 1-4 NB = 1787.1394 1-4 EEL = 24381.3797 VDWAALS = 52281.5567 EELEC = -485149.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 236564.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318131.3508 EKtot = 78006.7324 EPtot = -396138.0832 BOND = 1416.2102 ANGLE = 3702.2627 DIHED = 5343.6546 1-4 NB = 1775.1710 1-4 EEL = 24393.1434 VDWAALS = 52214.9640 EELEC = -484983.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 236565.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318130.4375 EKtot = 77969.9544 EPtot = -396100.3919 BOND = 1391.4546 ANGLE = 3730.1899 DIHED = 5402.3541 1-4 NB = 1808.8517 1-4 EEL = 24345.8651 VDWAALS = 51962.7029 EELEC = -484741.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 236566.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318130.6919 EKtot = 78080.0838 EPtot = -396210.7757 BOND = 1364.5822 ANGLE = 3757.7515 DIHED = 5394.7382 1-4 NB = 1814.5507 1-4 EEL = 24372.7908 VDWAALS = 52627.9998 EELEC = -485543.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 236567.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318130.8417 EKtot = 78090.9382 EPtot = -396221.7799 BOND = 1352.5337 ANGLE = 3751.7703 DIHED = 5347.8048 1-4 NB = 1811.8943 1-4 EEL = 24326.4602 VDWAALS = 52308.5512 EELEC = -485120.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 236568.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318132.4311 EKtot = 78342.0007 EPtot = -396474.4319 BOND = 1355.8526 ANGLE = 3709.9246 DIHED = 5362.1522 1-4 NB = 1811.7964 1-4 EEL = 24438.4632 VDWAALS = 52812.5085 EELEC = -485965.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 236569.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318130.8864 EKtot = 78056.3719 EPtot = -396187.2583 BOND = 1383.3614 ANGLE = 3761.1418 DIHED = 5375.0226 1-4 NB = 1781.8666 1-4 EEL = 24393.3597 VDWAALS = 52937.4845 EELEC = -485819.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 236570.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.8978 EKtot = 78166.6780 EPtot = -396298.5758 BOND = 1377.6689 ANGLE = 3690.5088 DIHED = 5388.4793 1-4 NB = 1772.6105 1-4 EEL = 24412.5162 VDWAALS = 52416.3123 EELEC = -485356.6718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 236571.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318129.6433 EKtot = 77995.3260 EPtot = -396124.9693 BOND = 1367.9009 ANGLE = 3715.1937 DIHED = 5378.3883 1-4 NB = 1782.0113 1-4 EEL = 24438.6802 VDWAALS = 52069.8473 EELEC = -484876.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 236572.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318130.3080 EKtot = 77942.9506 EPtot = -396073.2587 BOND = 1408.0523 ANGLE = 3692.5876 DIHED = 5419.9941 1-4 NB = 1763.7826 1-4 EEL = 24310.1885 VDWAALS = 52474.0583 EELEC = -485141.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 236573.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318131.5667 EKtot = 78163.7078 EPtot = -396295.2746 BOND = 1426.1823 ANGLE = 3754.0800 DIHED = 5364.3771 1-4 NB = 1750.5685 1-4 EEL = 24301.4996 VDWAALS = 52653.0175 EELEC = -485544.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 236574.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318131.7090 EKtot = 78343.8727 EPtot = -396475.5817 BOND = 1399.4138 ANGLE = 3665.0825 DIHED = 5393.8911 1-4 NB = 1785.4780 1-4 EEL = 24363.2867 VDWAALS = 52342.7262 EELEC = -485425.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 236575.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318130.9618 EKtot = 78161.8196 EPtot = -396292.7814 BOND = 1396.0874 ANGLE = 3757.3652 DIHED = 5376.3332 1-4 NB = 1767.6416 1-4 EEL = 24326.2736 VDWAALS = 53068.1759 EELEC = -485984.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 236576.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318130.8530 EKtot = 78272.8085 EPtot = -396403.6615 BOND = 1364.7573 ANGLE = 3798.7614 DIHED = 5374.7072 1-4 NB = 1819.2562 1-4 EEL = 24362.1193 VDWAALS = 53271.8337 EELEC = -486395.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 236577.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318130.3611 EKtot = 78266.0450 EPtot = -396396.4061 BOND = 1376.9527 ANGLE = 3753.0792 DIHED = 5393.9765 1-4 NB = 1769.0605 1-4 EEL = 24321.1127 VDWAALS = 52920.5893 EELEC = -485931.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 236578.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318130.4993 EKtot = 78438.6047 EPtot = -396569.1040 BOND = 1379.2611 ANGLE = 3780.2178 DIHED = 5417.1419 1-4 NB = 1770.7411 1-4 EEL = 24369.4698 VDWAALS = 52769.8105 EELEC = -486055.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 236579.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318130.2944 EKtot = 78230.4604 EPtot = -396360.7548 BOND = 1360.4234 ANGLE = 3657.5734 DIHED = 5378.3675 1-4 NB = 1789.9908 1-4 EEL = 24381.3188 VDWAALS = 52394.3287 EELEC = -485322.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 236580.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318132.4837 EKtot = 78568.9537 EPtot = -396701.4374 BOND = 1367.8438 ANGLE = 3718.9000 DIHED = 5388.0626 1-4 NB = 1796.5989 1-4 EEL = 24351.7680 VDWAALS = 52695.8152 EELEC = -486020.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 236581.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318131.0063 EKtot = 77927.2692 EPtot = -396058.2755 BOND = 1367.4284 ANGLE = 3734.0495 DIHED = 5410.2238 1-4 NB = 1789.1621 1-4 EEL = 24353.8982 VDWAALS = 52130.0382 EELEC = -484843.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 236582.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318130.8451 EKtot = 77711.1660 EPtot = -395842.0111 BOND = 1404.2813 ANGLE = 3739.1167 DIHED = 5393.8806 1-4 NB = 1777.7672 1-4 EEL = 24330.0685 VDWAALS = 52093.7032 EELEC = -484580.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 236583.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318129.5090 EKtot = 77891.7979 EPtot = -396021.3069 BOND = 1411.2555 ANGLE = 3725.5436 DIHED = 5373.5030 1-4 NB = 1749.3511 1-4 EEL = 24362.3480 VDWAALS = 52255.3132 EELEC = -484898.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 236584.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318129.4000 EKtot = 78046.3755 EPtot = -396175.7756 BOND = 1372.9258 ANGLE = 3719.0980 DIHED = 5342.1604 1-4 NB = 1809.3295 1-4 EEL = 24365.7446 VDWAALS = 52222.8462 EELEC = -485007.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 236585.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318130.1393 EKtot = 78368.7775 EPtot = -396498.9168 BOND = 1336.4659 ANGLE = 3723.7957 DIHED = 5416.2048 1-4 NB = 1782.7371 1-4 EEL = 24447.7857 VDWAALS = 52297.6490 EELEC = -485503.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 236586.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318131.4582 EKtot = 78192.7686 EPtot = -396324.2268 BOND = 1436.1532 ANGLE = 3669.2858 DIHED = 5399.3402 1-4 NB = 1788.5851 1-4 EEL = 24376.7039 VDWAALS = 52461.4773 EELEC = -485455.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 236587.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318132.1613 EKtot = 78383.5185 EPtot = -396515.6798 BOND = 1375.9476 ANGLE = 3698.6125 DIHED = 5385.2889 1-4 NB = 1791.4449 1-4 EEL = 24331.2950 VDWAALS = 52364.5899 EELEC = -485462.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 236588.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.4902 EKtot = 78073.7938 EPtot = -396206.2839 BOND = 1386.2457 ANGLE = 3726.2122 DIHED = 5386.2575 1-4 NB = 1787.9465 1-4 EEL = 24316.8521 VDWAALS = 52705.5344 EELEC = -485515.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9424E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 236589.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318129.9494 EKtot = 77804.7931 EPtot = -395934.7426 BOND = 1400.1035 ANGLE = 3746.0058 DIHED = 5372.0686 1-4 NB = 1754.5853 1-4 EEL = 24270.6181 VDWAALS = 52291.0015 EELEC = -484769.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 236590.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318130.6378 EKtot = 78394.8308 EPtot = -396525.4686 BOND = 1447.0743 ANGLE = 3734.0124 DIHED = 5340.2789 1-4 NB = 1798.3153 1-4 EEL = 24355.4596 VDWAALS = 52126.3267 EELEC = -485326.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 236591.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318131.5186 EKtot = 78337.9067 EPtot = -396469.4252 BOND = 1416.3525 ANGLE = 3781.2784 DIHED = 5379.1738 1-4 NB = 1808.5289 1-4 EEL = 24316.2030 VDWAALS = 52605.6215 EELEC = -485776.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 236592.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318133.1939 EKtot = 78049.7029 EPtot = -396182.8968 BOND = 1319.7368 ANGLE = 3737.7981 DIHED = 5400.9830 1-4 NB = 1792.2051 1-4 EEL = 24350.7541 VDWAALS = 51771.8740 EELEC = -484556.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 236593.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318130.9835 EKtot = 78034.4669 EPtot = -396165.4504 BOND = 1419.3594 ANGLE = 3766.3238 DIHED = 5377.6403 1-4 NB = 1738.8035 1-4 EEL = 24318.6070 VDWAALS = 52418.7421 EELEC = -485204.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 236594.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318130.3111 EKtot = 77939.3929 EPtot = -396069.7040 BOND = 1430.9256 ANGLE = 3663.3883 DIHED = 5395.4764 1-4 NB = 1819.5320 1-4 EEL = 24447.2276 VDWAALS = 52132.8113 EELEC = -484959.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 236595.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318130.7188 EKtot = 78099.2399 EPtot = -396229.9587 BOND = 1418.3152 ANGLE = 3661.9540 DIHED = 5393.9522 1-4 NB = 1788.5608 1-4 EEL = 24381.4347 VDWAALS = 52572.0619 EELEC = -485446.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 236596.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318131.6698 EKtot = 77756.8284 EPtot = -395888.4982 BOND = 1366.6075 ANGLE = 3694.2629 DIHED = 5351.4494 1-4 NB = 1777.8378 1-4 EEL = 24336.4915 VDWAALS = 52298.6056 EELEC = -484713.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 236597.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318131.4712 EKtot = 78299.7245 EPtot = -396431.1957 BOND = 1331.7809 ANGLE = 3814.6972 DIHED = 5382.9997 1-4 NB = 1797.0349 1-4 EEL = 24365.7836 VDWAALS = 52710.8015 EELEC = -485834.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 236598.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318131.8404 EKtot = 78323.9983 EPtot = -396455.8388 BOND = 1399.7502 ANGLE = 3713.6784 DIHED = 5406.6160 1-4 NB = 1802.4364 1-4 EEL = 24345.3092 VDWAALS = 52773.4574 EELEC = -485897.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 236599.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318131.0703 EKtot = 78012.8900 EPtot = -396143.9603 BOND = 1395.9586 ANGLE = 3697.5877 DIHED = 5373.0478 1-4 NB = 1796.0548 1-4 EEL = 24458.1882 VDWAALS = 52276.3354 EELEC = -485141.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 236600.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318131.6629 EKtot = 78056.8726 EPtot = -396188.5355 BOND = 1460.2001 ANGLE = 3686.5516 DIHED = 5376.3305 1-4 NB = 1792.1747 1-4 EEL = 24419.8915 VDWAALS = 53036.6173 EELEC = -485960.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 236601.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318131.4656 EKtot = 77975.0469 EPtot = -396106.5125 BOND = 1391.6020 ANGLE = 3755.7463 DIHED = 5390.4977 1-4 NB = 1789.7018 1-4 EEL = 24401.4283 VDWAALS = 51861.9346 EELEC = -484697.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 236602.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318131.9337 EKtot = 77993.9214 EPtot = -396125.8550 BOND = 1421.8273 ANGLE = 3736.9796 DIHED = 5373.3978 1-4 NB = 1765.6595 1-4 EEL = 24349.5100 VDWAALS = 52258.4989 EELEC = -485031.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 236603.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318130.0091 EKtot = 78129.3475 EPtot = -396259.3566 BOND = 1388.3917 ANGLE = 3749.2542 DIHED = 5381.3276 1-4 NB = 1802.6827 1-4 EEL = 24409.1162 VDWAALS = 52275.2744 EELEC = -485265.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 236604.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318129.4196 EKtot = 78118.2202 EPtot = -396247.6397 BOND = 1443.5864 ANGLE = 3733.5572 DIHED = 5329.6497 1-4 NB = 1797.5433 1-4 EEL = 24317.0868 VDWAALS = 51995.8867 EELEC = -484864.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 236605.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318130.6902 EKtot = 78324.2391 EPtot = -396454.9293 BOND = 1394.4837 ANGLE = 3738.6522 DIHED = 5369.7421 1-4 NB = 1782.5088 1-4 EEL = 24430.5734 VDWAALS = 52073.3120 EELEC = -485244.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5816E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 236606.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318133.1727 EKtot = 78273.2332 EPtot = -396406.4059 BOND = 1383.2729 ANGLE = 3725.0551 DIHED = 5386.0546 1-4 NB = 1811.8369 1-4 EEL = 24412.6667 VDWAALS = 52470.7125 EELEC = -485596.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 236607.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318131.3416 EKtot = 78069.0083 EPtot = -396200.3499 BOND = 1369.5808 ANGLE = 3805.8835 DIHED = 5354.0268 1-4 NB = 1809.5477 1-4 EEL = 24361.8497 VDWAALS = 52449.3933 EELEC = -485350.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 236608.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.8569 EKtot = 78170.3671 EPtot = -396303.2240 BOND = 1398.1777 ANGLE = 3689.5875 DIHED = 5382.9552 1-4 NB = 1807.8307 1-4 EEL = 24377.3588 VDWAALS = 52705.1393 EELEC = -485664.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 236609.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318129.9530 EKtot = 78010.2526 EPtot = -396140.2056 BOND = 1465.2046 ANGLE = 3791.9215 DIHED = 5352.5049 1-4 NB = 1768.2264 1-4 EEL = 24300.7056 VDWAALS = 51832.3819 EELEC = -484651.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 236610.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318131.3669 EKtot = 78403.7204 EPtot = -396535.0873 BOND = 1431.0747 ANGLE = 3763.3524 DIHED = 5435.5979 1-4 NB = 1779.6063 1-4 EEL = 24340.8387 VDWAALS = 52471.1508 EELEC = -485756.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 236611.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318130.8256 EKtot = 78157.6816 EPtot = -396288.5072 BOND = 1432.2656 ANGLE = 3786.6757 DIHED = 5395.8177 1-4 NB = 1777.2340 1-4 EEL = 24347.1505 VDWAALS = 52202.9099 EELEC = -485230.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 236612.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318131.8497 EKtot = 78308.0507 EPtot = -396439.9005 BOND = 1427.8440 ANGLE = 3706.0698 DIHED = 5356.7116 1-4 NB = 1795.7789 1-4 EEL = 24419.1484 VDWAALS = 52292.0831 EELEC = -485437.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 236613.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318129.1134 EKtot = 77923.3410 EPtot = -396052.4545 BOND = 1488.8670 ANGLE = 3807.9883 DIHED = 5397.9909 1-4 NB = 1754.7237 1-4 EEL = 24359.3761 VDWAALS = 52302.2951 EELEC = -485163.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 236614.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318131.4591 EKtot = 78022.1338 EPtot = -396153.5929 BOND = 1427.8990 ANGLE = 3794.0219 DIHED = 5388.4970 1-4 NB = 1783.8045 1-4 EEL = 24342.0301 VDWAALS = 52103.7090 EELEC = -484993.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 236615.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318131.5881 EKtot = 78087.3740 EPtot = -396218.9620 BOND = 1450.5464 ANGLE = 3747.5064 DIHED = 5389.3684 1-4 NB = 1785.1973 1-4 EEL = 24361.1691 VDWAALS = 52911.9905 EELEC = -485864.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 236616.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.1715 EKtot = 78141.4098 EPtot = -396272.5812 BOND = 1433.1283 ANGLE = 3760.4527 DIHED = 5387.0896 1-4 NB = 1827.4436 1-4 EEL = 24464.4169 VDWAALS = 52127.9438 EELEC = -485273.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 236617.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318131.8090 EKtot = 78525.0491 EPtot = -396656.8581 BOND = 1458.5030 ANGLE = 3796.2245 DIHED = 5350.4499 1-4 NB = 1780.9096 1-4 EEL = 24398.1318 VDWAALS = 52557.1688 EELEC = -485998.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 236618.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318130.8909 EKtot = 78272.1348 EPtot = -396403.0257 BOND = 1445.7853 ANGLE = 3859.3241 DIHED = 5373.5187 1-4 NB = 1751.4741 1-4 EEL = 24363.0152 VDWAALS = 52831.2565 EELEC = -486027.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 236619.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.1001 EKtot = 78282.6820 EPtot = -396414.7820 BOND = 1424.8569 ANGLE = 3798.7715 DIHED = 5375.3839 1-4 NB = 1765.5662 1-4 EEL = 24392.5687 VDWAALS = 53060.6178 EELEC = -486232.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 236620.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318131.1345 EKtot = 77777.4197 EPtot = -395908.5542 BOND = 1428.5894 ANGLE = 3777.9606 DIHED = 5413.9046 1-4 NB = 1812.5617 1-4 EEL = 24380.1834 VDWAALS = 52014.6148 EELEC = -484736.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 236621.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318132.6459 EKtot = 78057.2912 EPtot = -396189.9371 BOND = 1426.9635 ANGLE = 3668.7799 DIHED = 5361.6020 1-4 NB = 1787.5808 1-4 EEL = 24326.6988 VDWAALS = 53323.6356 EELEC = -486085.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 236622.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.1103 EKtot = 78076.6944 EPtot = -396207.8047 BOND = 1446.4963 ANGLE = 3749.3734 DIHED = 5399.1823 1-4 NB = 1754.6464 1-4 EEL = 24353.5115 VDWAALS = 52476.5819 EELEC = -485387.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 236623.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -318134.1721 EKtot = 78693.2884 EPtot = -396827.4605 BOND = 1380.1389 ANGLE = 3727.0380 DIHED = 5424.0774 1-4 NB = 1804.7159 1-4 EEL = 24393.2967 VDWAALS = 52575.1625 EELEC = -486131.8899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 236624.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318132.0459 EKtot = 77937.7523 EPtot = -396069.7981 BOND = 1434.0774 ANGLE = 3728.3312 DIHED = 5354.6282 1-4 NB = 1819.4511 1-4 EEL = 24315.1052 VDWAALS = 52974.5354 EELEC = -485695.9266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 236625.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318130.9557 EKtot = 78011.4672 EPtot = -396142.4229 BOND = 1417.7446 ANGLE = 3684.3785 DIHED = 5364.4843 1-4 NB = 1815.2335 1-4 EEL = 24412.6875 VDWAALS = 52278.3128 EELEC = -485115.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 236626.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318132.1652 EKtot = 78021.0783 EPtot = -396153.2435 BOND = 1400.7463 ANGLE = 3734.5589 DIHED = 5377.4631 1-4 NB = 1779.2496 1-4 EEL = 24353.2068 VDWAALS = 52376.7892 EELEC = -485175.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 236627.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318130.1698 EKtot = 77942.7460 EPtot = -396072.9158 BOND = 1406.6931 ANGLE = 3736.1217 DIHED = 5413.0116 1-4 NB = 1788.2722 1-4 EEL = 24304.4187 VDWAALS = 52189.2267 EELEC = -484910.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 236628.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318132.1455 EKtot = 78186.5491 EPtot = -396318.6946 BOND = 1346.6150 ANGLE = 3710.5230 DIHED = 5346.2007 1-4 NB = 1796.1415 1-4 EEL = 24370.0272 VDWAALS = 52552.8378 EELEC = -485441.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 236629.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318132.2420 EKtot = 78205.0934 EPtot = -396337.3354 BOND = 1406.7418 ANGLE = 3655.0135 DIHED = 5347.5008 1-4 NB = 1777.2820 1-4 EEL = 24341.8946 VDWAALS = 52505.5896 EELEC = -485371.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 236630.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318131.9050 EKtot = 78074.1058 EPtot = -396206.0108 BOND = 1415.3475 ANGLE = 3646.9665 DIHED = 5395.2577 1-4 NB = 1754.3794 1-4 EEL = 24328.3464 VDWAALS = 52186.5474 EELEC = -484932.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 236631.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318131.5799 EKtot = 78123.8851 EPtot = -396255.4649 BOND = 1380.1812 ANGLE = 3659.0880 DIHED = 5427.9408 1-4 NB = 1818.6715 1-4 EEL = 24362.9997 VDWAALS = 52661.4111 EELEC = -485565.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 236632.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318129.6466 EKtot = 77803.8036 EPtot = -395933.4501 BOND = 1450.6742 ANGLE = 3686.6712 DIHED = 5402.5709 1-4 NB = 1785.6665 1-4 EEL = 24370.8517 VDWAALS = 52573.7179 EELEC = -485203.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 236633.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318129.8781 EKtot = 77809.6859 EPtot = -395939.5641 BOND = 1360.0782 ANGLE = 3776.7399 DIHED = 5378.9911 1-4 NB = 1799.5202 1-4 EEL = 24436.6848 VDWAALS = 52252.7204 EELEC = -484944.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 236634.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318130.6351 EKtot = 78209.6367 EPtot = -396340.2718 BOND = 1392.3881 ANGLE = 3753.8508 DIHED = 5400.8778 1-4 NB = 1787.5608 1-4 EEL = 24372.5198 VDWAALS = 52419.4300 EELEC = -485466.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 236635.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318130.2858 EKtot = 77806.8609 EPtot = -395937.1467 BOND = 1396.5610 ANGLE = 3676.1462 DIHED = 5370.0529 1-4 NB = 1778.5111 1-4 EEL = 24411.3644 VDWAALS = 52134.8961 EELEC = -484704.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 236636.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318131.1381 EKtot = 78020.2683 EPtot = -396151.4064 BOND = 1434.7615 ANGLE = 3688.5419 DIHED = 5363.3395 1-4 NB = 1810.6954 1-4 EEL = 24389.4384 VDWAALS = 52660.6703 EELEC = -485498.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 236637.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.4766 EKtot = 78206.8812 EPtot = -396338.3579 BOND = 1426.9293 ANGLE = 3693.2983 DIHED = 5325.1348 1-4 NB = 1794.0471 1-4 EEL = 24371.4708 VDWAALS = 52084.5296 EELEC = -485033.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 236638.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318130.3741 EKtot = 77975.9336 EPtot = -396106.3077 BOND = 1446.0110 ANGLE = 3703.6789 DIHED = 5379.6816 1-4 NB = 1785.3183 1-4 EEL = 24352.7707 VDWAALS = 52528.2903 EELEC = -485302.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 236639.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.5211 EKtot = 78206.4773 EPtot = -396337.9984 BOND = 1358.1335 ANGLE = 3765.6336 DIHED = 5360.9045 1-4 NB = 1806.0734 1-4 EEL = 24415.5646 VDWAALS = 52394.8858 EELEC = -485439.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 236640.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318129.1513 EKtot = 77849.6439 EPtot = -395978.7952 BOND = 1424.3425 ANGLE = 3723.3680 DIHED = 5391.4570 1-4 NB = 1796.2549 1-4 EEL = 24412.0698 VDWAALS = 52089.0248 EELEC = -484815.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 236641.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.9538 EKtot = 78140.6546 EPtot = -396272.6084 BOND = 1418.3640 ANGLE = 3686.6862 DIHED = 5348.1835 1-4 NB = 1778.9560 1-4 EEL = 24409.9885 VDWAALS = 52720.9758 EELEC = -485635.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 236642.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318131.4767 EKtot = 78038.7057 EPtot = -396170.1824 BOND = 1444.2788 ANGLE = 3756.3897 DIHED = 5374.2781 1-4 NB = 1743.8801 1-4 EEL = 24324.1258 VDWAALS = 52559.9232 EELEC = -485373.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 236643.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318132.6161 EKtot = 78277.0375 EPtot = -396409.6536 BOND = 1405.2235 ANGLE = 3762.5781 DIHED = 5344.3124 1-4 NB = 1771.8848 1-4 EEL = 24355.4955 VDWAALS = 52845.6111 EELEC = -485894.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 236644.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318131.0609 EKtot = 78255.3491 EPtot = -396386.4099 BOND = 1394.3581 ANGLE = 3740.0353 DIHED = 5404.0854 1-4 NB = 1782.4706 1-4 EEL = 24430.1465 VDWAALS = 52168.6941 EELEC = -485306.1999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 236645.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318130.3911 EKtot = 77876.6686 EPtot = -396007.0597 BOND = 1381.4838 ANGLE = 3778.2504 DIHED = 5420.5590 1-4 NB = 1803.6144 1-4 EEL = 24367.4987 VDWAALS = 52390.2287 EELEC = -485148.6948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 236646.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318132.0172 EKtot = 78419.5894 EPtot = -396551.6066 BOND = 1352.6071 ANGLE = 3751.7006 DIHED = 5351.9864 1-4 NB = 1806.6620 1-4 EEL = 24448.5384 VDWAALS = 52255.6411 EELEC = -485518.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 236647.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318129.4056 EKtot = 78055.8354 EPtot = -396185.2411 BOND = 1390.6280 ANGLE = 3754.3724 DIHED = 5371.8732 1-4 NB = 1818.5248 1-4 EEL = 24359.6986 VDWAALS = 52355.2104 EELEC = -485235.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 236648.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318130.8986 EKtot = 78015.7847 EPtot = -396146.6833 BOND = 1413.3451 ANGLE = 3741.2820 DIHED = 5372.2990 1-4 NB = 1792.0347 1-4 EEL = 24328.2764 VDWAALS = 52300.5162 EELEC = -485094.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 236649.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318131.1508 EKtot = 78137.3524 EPtot = -396268.5031 BOND = 1349.7701 ANGLE = 3746.0592 DIHED = 5377.0536 1-4 NB = 1819.9611 1-4 EEL = 24428.4266 VDWAALS = 52605.2209 EELEC = -485594.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 236650.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318132.1480 EKtot = 78241.1919 EPtot = -396373.3399 BOND = 1380.6468 ANGLE = 3665.1041 DIHED = 5380.8794 1-4 NB = 1813.7603 1-4 EEL = 24410.7085 VDWAALS = 52036.8811 EELEC = -485061.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 236651.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318130.6454 EKtot = 78260.7847 EPtot = -396391.4301 BOND = 1342.6606 ANGLE = 3697.6654 DIHED = 5336.7704 1-4 NB = 1823.8970 1-4 EEL = 24420.6944 VDWAALS = 52685.3402 EELEC = -485698.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 236652.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318132.3639 EKtot = 78595.4262 EPtot = -396727.7901 BOND = 1413.4494 ANGLE = 3709.9643 DIHED = 5372.7195 1-4 NB = 1778.9810 1-4 EEL = 24349.9128 VDWAALS = 52115.1966 EELEC = -485468.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 236653.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.7057 EKtot = 78305.6720 EPtot = -396437.3777 BOND = 1385.6937 ANGLE = 3674.2127 DIHED = 5405.6433 1-4 NB = 1805.8426 1-4 EEL = 24391.7467 VDWAALS = 52593.9319 EELEC = -485694.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 236654.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.9751 EKtot = 78305.9902 EPtot = -396437.9653 BOND = 1379.0616 ANGLE = 3663.6347 DIHED = 5380.3139 1-4 NB = 1750.4209 1-4 EEL = 24349.0875 VDWAALS = 52223.5883 EELEC = -485184.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 236655.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318133.8121 EKtot = 78416.3915 EPtot = -396550.2036 BOND = 1347.6632 ANGLE = 3632.7981 DIHED = 5382.5867 1-4 NB = 1812.6612 1-4 EEL = 24360.9875 VDWAALS = 52542.0122 EELEC = -485628.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 236656.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318130.1827 EKtot = 78099.5507 EPtot = -396229.7334 BOND = 1418.3784 ANGLE = 3734.6285 DIHED = 5403.8992 1-4 NB = 1774.8591 1-4 EEL = 24328.4158 VDWAALS = 52131.6697 EELEC = -485021.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 236657.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318132.4339 EKtot = 78332.2911 EPtot = -396464.7250 BOND = 1392.8740 ANGLE = 3623.3757 DIHED = 5389.3349 1-4 NB = 1797.1381 1-4 EEL = 24386.3573 VDWAALS = 52614.0434 EELEC = -485667.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8878E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 236658.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318131.9805 EKtot = 78197.8414 EPtot = -396329.8219 BOND = 1367.3684 ANGLE = 3669.6317 DIHED = 5376.7004 1-4 NB = 1822.7338 1-4 EEL = 24388.4961 VDWAALS = 52685.6945 EELEC = -485640.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 236659.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318131.9548 EKtot = 78525.7003 EPtot = -396657.6551 BOND = 1380.3361 ANGLE = 3757.4254 DIHED = 5358.5852 1-4 NB = 1763.5919 1-4 EEL = 24364.8581 VDWAALS = 52683.5892 EELEC = -485966.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 236660.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318130.2264 EKtot = 77699.0062 EPtot = -395829.2326 BOND = 1389.5814 ANGLE = 3695.0331 DIHED = 5363.3723 1-4 NB = 1764.5779 1-4 EEL = 24368.0452 VDWAALS = 52782.5302 EELEC = -485192.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 236661.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318130.8403 EKtot = 78381.6824 EPtot = -396512.5227 BOND = 1410.1120 ANGLE = 3664.8462 DIHED = 5407.5823 1-4 NB = 1799.2953 1-4 EEL = 24385.5416 VDWAALS = 53168.1617 EELEC = -486348.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 236662.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318130.2035 EKtot = 78233.3235 EPtot = -396363.5270 BOND = 1395.0310 ANGLE = 3696.2701 DIHED = 5370.8159 1-4 NB = 1787.5682 1-4 EEL = 24378.6207 VDWAALS = 52279.5771 EELEC = -485271.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 236663.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318130.1464 EKtot = 78037.9600 EPtot = -396168.1064 BOND = 1397.0207 ANGLE = 3678.5571 DIHED = 5453.3524 1-4 NB = 1775.6533 1-4 EEL = 24394.8412 VDWAALS = 52664.1804 EELEC = -485531.7116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 236664.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318130.2198 EKtot = 78132.8966 EPtot = -396263.1164 BOND = 1352.4439 ANGLE = 3739.5919 DIHED = 5367.8286 1-4 NB = 1790.9414 1-4 EEL = 24380.7911 VDWAALS = 52873.9497 EELEC = -485768.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 236665.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318131.7449 EKtot = 78258.8908 EPtot = -396390.6357 BOND = 1390.4978 ANGLE = 3700.9661 DIHED = 5370.2876 1-4 NB = 1790.7730 1-4 EEL = 24402.6359 VDWAALS = 52136.2928 EELEC = -485182.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 236666.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318129.9861 EKtot = 77951.2607 EPtot = -396081.2468 BOND = 1376.5462 ANGLE = 3769.8015 DIHED = 5383.4593 1-4 NB = 1801.8929 1-4 EEL = 24374.7207 VDWAALS = 52163.3681 EELEC = -484951.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 236667.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.5040 EKtot = 78150.3904 EPtot = -396282.8944 BOND = 1386.9109 ANGLE = 3718.2970 DIHED = 5374.4954 1-4 NB = 1807.1770 1-4 EEL = 24413.3456 VDWAALS = 52753.6678 EELEC = -485736.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 236668.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318130.8283 EKtot = 78223.2055 EPtot = -396354.0339 BOND = 1376.5641 ANGLE = 3779.4129 DIHED = 5385.3423 1-4 NB = 1810.7675 1-4 EEL = 24302.0772 VDWAALS = 52587.3779 EELEC = -485595.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 236669.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318131.9104 EKtot = 78331.3529 EPtot = -396463.2633 BOND = 1406.9044 ANGLE = 3681.9327 DIHED = 5365.4361 1-4 NB = 1798.1235 1-4 EEL = 24373.0267 VDWAALS = 52772.6287 EELEC = -485861.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 236670.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318131.2115 EKtot = 78268.7605 EPtot = -396399.9721 BOND = 1343.1789 ANGLE = 3682.5954 DIHED = 5377.1143 1-4 NB = 1786.5518 1-4 EEL = 24368.6691 VDWAALS = 51876.8877 EELEC = -484834.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 236671.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318130.8690 EKtot = 78236.0603 EPtot = -396366.9293 BOND = 1381.8787 ANGLE = 3654.4155 DIHED = 5384.3326 1-4 NB = 1806.1218 1-4 EEL = 24414.1668 VDWAALS = 52057.4327 EELEC = -485065.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 236672.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318131.8235 EKtot = 78192.3088 EPtot = -396324.1323 BOND = 1421.6924 ANGLE = 3686.5989 DIHED = 5321.9582 1-4 NB = 1802.7529 1-4 EEL = 24393.9381 VDWAALS = 52341.2601 EELEC = -485292.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 236673.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318130.9197 EKtot = 77875.8690 EPtot = -396006.7886 BOND = 1385.9426 ANGLE = 3726.7591 DIHED = 5363.0818 1-4 NB = 1822.6585 1-4 EEL = 24389.8210 VDWAALS = 52163.6139 EELEC = -484858.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 236674.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318130.3850 EKtot = 78330.3392 EPtot = -396460.7242 BOND = 1380.2986 ANGLE = 3696.7203 DIHED = 5389.0882 1-4 NB = 1757.7475 1-4 EEL = 24363.6678 VDWAALS = 52169.6068 EELEC = -485217.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 236675.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318131.7886 EKtot = 78502.0587 EPtot = -396633.8473 BOND = 1385.2885 ANGLE = 3577.4529 DIHED = 5368.7976 1-4 NB = 1805.1495 1-4 EEL = 24432.3771 VDWAALS = 52110.8333 EELEC = -485313.7463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 236676.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318129.8896 EKtot = 78099.2144 EPtot = -396229.1040 BOND = 1392.8969 ANGLE = 3746.2885 DIHED = 5410.9552 1-4 NB = 1748.8138 1-4 EEL = 24326.9802 VDWAALS = 52746.7973 EELEC = -485601.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 236677.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318131.0396 EKtot = 78131.5712 EPtot = -396262.6107 BOND = 1384.9575 ANGLE = 3741.0226 DIHED = 5385.2343 1-4 NB = 1796.7521 1-4 EEL = 24310.2288 VDWAALS = 52205.6743 EELEC = -485086.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 236678.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318130.6924 EKtot = 78302.8907 EPtot = -396433.5830 BOND = 1409.0800 ANGLE = 3671.6217 DIHED = 5339.5030 1-4 NB = 1786.7503 1-4 EEL = 24394.5930 VDWAALS = 52279.9759 EELEC = -485315.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 236679.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318130.4029 EKtot = 77988.5279 EPtot = -396118.9308 BOND = 1368.4395 ANGLE = 3709.4552 DIHED = 5437.0424 1-4 NB = 1801.4615 1-4 EEL = 24340.8429 VDWAALS = 51862.1716 EELEC = -484638.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 236680.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318129.5176 EKtot = 78231.6180 EPtot = -396361.1356 BOND = 1372.4042 ANGLE = 3739.5725 DIHED = 5373.8384 1-4 NB = 1801.7331 1-4 EEL = 24432.8276 VDWAALS = 52369.7846 EELEC = -485451.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 236681.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.0083 EKtot = 78075.3378 EPtot = -396206.3461 BOND = 1351.3239 ANGLE = 3697.6458 DIHED = 5430.4276 1-4 NB = 1785.5396 1-4 EEL = 24412.4610 VDWAALS = 52682.5345 EELEC = -485566.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 236682.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318130.9085 EKtot = 77994.0980 EPtot = -396125.0065 BOND = 1427.2323 ANGLE = 3696.2961 DIHED = 5386.8338 1-4 NB = 1767.6978 1-4 EEL = 24363.5992 VDWAALS = 52574.1595 EELEC = -485340.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 236683.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318132.1103 EKtot = 78332.2010 EPtot = -396464.3113 BOND = 1422.6255 ANGLE = 3725.0060 DIHED = 5408.2795 1-4 NB = 1777.0695 1-4 EEL = 24312.6948 VDWAALS = 52484.5182 EELEC = -485594.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 236684.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318132.0532 EKtot = 78321.1851 EPtot = -396453.2383 BOND = 1403.1653 ANGLE = 3679.8680 DIHED = 5411.6859 1-4 NB = 1794.8751 1-4 EEL = 24392.2386 VDWAALS = 52862.2491 EELEC = -485997.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 236685.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318130.8901 EKtot = 78573.1846 EPtot = -396704.0748 BOND = 1380.0491 ANGLE = 3700.2326 DIHED = 5351.9702 1-4 NB = 1796.9188 1-4 EEL = 24355.1733 VDWAALS = 52924.1771 EELEC = -486212.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 236686.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318130.7304 EKtot = 78004.8507 EPtot = -396135.5811 BOND = 1416.1880 ANGLE = 3720.9822 DIHED = 5394.0145 1-4 NB = 1803.3213 1-4 EEL = 24393.9426 VDWAALS = 52753.2250 EELEC = -485617.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 236687.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318132.5624 EKtot = 78052.1396 EPtot = -396184.7020 BOND = 1400.8995 ANGLE = 3748.1283 DIHED = 5407.8859 1-4 NB = 1785.2439 1-4 EEL = 24381.8277 VDWAALS = 52665.2411 EELEC = -485573.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 236688.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318130.8647 EKtot = 77820.4516 EPtot = -395951.3164 BOND = 1402.4619 ANGLE = 3774.8093 DIHED = 5353.6426 1-4 NB = 1794.8784 1-4 EEL = 24361.4095 VDWAALS = 52542.0519 EELEC = -485180.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 236689.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318131.1870 EKtot = 78120.5884 EPtot = -396251.7754 BOND = 1378.0684 ANGLE = 3664.9088 DIHED = 5369.5055 1-4 NB = 1794.9727 1-4 EEL = 24247.2212 VDWAALS = 51794.2795 EELEC = -484500.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 236690.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318131.6582 EKtot = 77922.7487 EPtot = -396054.4068 BOND = 1427.8892 ANGLE = 3739.2318 DIHED = 5347.7576 1-4 NB = 1817.3651 1-4 EEL = 24479.9974 VDWAALS = 51993.4399 EELEC = -484860.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 236691.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318130.5210 EKtot = 77954.2677 EPtot = -396084.7887 BOND = 1373.2150 ANGLE = 3680.9641 DIHED = 5401.6065 1-4 NB = 1797.4323 1-4 EEL = 24379.3684 VDWAALS = 52509.8690 EELEC = -485227.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 236692.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318130.3421 EKtot = 77995.2770 EPtot = -396125.6190 BOND = 1372.0084 ANGLE = 3751.5875 DIHED = 5390.6416 1-4 NB = 1796.7852 1-4 EEL = 24426.3362 VDWAALS = 51849.5368 EELEC = -484712.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 236693.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318129.3657 EKtot = 77962.2349 EPtot = -396091.6006 BOND = 1427.7984 ANGLE = 3737.5864 DIHED = 5369.3064 1-4 NB = 1766.2907 1-4 EEL = 24338.3804 VDWAALS = 51929.6587 EELEC = -484660.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 236694.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318130.1507 EKtot = 78321.5434 EPtot = -396451.6942 BOND = 1395.5396 ANGLE = 3683.2514 DIHED = 5363.0369 1-4 NB = 1806.3651 1-4 EEL = 24364.1032 VDWAALS = 52307.4959 EELEC = -485371.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 236695.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318129.8479 EKtot = 77943.1188 EPtot = -396072.9667 BOND = 1426.0419 ANGLE = 3668.3266 DIHED = 5385.4015 1-4 NB = 1765.3391 1-4 EEL = 24363.3855 VDWAALS = 52239.4697 EELEC = -484920.9309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 236696.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318128.7530 EKtot = 78003.1873 EPtot = -396131.9402 BOND = 1399.3497 ANGLE = 3693.8080 DIHED = 5393.0598 1-4 NB = 1783.1472 1-4 EEL = 24331.0875 VDWAALS = 52510.4570 EELEC = -485242.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 236697.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318130.1053 EKtot = 78093.8095 EPtot = -396223.9149 BOND = 1362.7000 ANGLE = 3694.3276 DIHED = 5344.0435 1-4 NB = 1778.1749 1-4 EEL = 24372.5502 VDWAALS = 53439.6374 EELEC = -486215.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 236698.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318131.3874 EKtot = 78140.0542 EPtot = -396271.4416 BOND = 1388.8277 ANGLE = 3710.4784 DIHED = 5398.7438 1-4 NB = 1780.8232 1-4 EEL = 24384.1934 VDWAALS = 52358.3098 EELEC = -485292.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 236699.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318129.3135 EKtot = 77954.4459 EPtot = -396083.7594 BOND = 1410.2954 ANGLE = 3670.3279 DIHED = 5393.5762 1-4 NB = 1808.0300 1-4 EEL = 24333.7538 VDWAALS = 52444.9262 EELEC = -485144.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 236700.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318130.3069 EKtot = 78174.9603 EPtot = -396305.2672 BOND = 1410.3233 ANGLE = 3713.2153 DIHED = 5401.0846 1-4 NB = 1801.9452 1-4 EEL = 24430.3155 VDWAALS = 52829.9096 EELEC = -485892.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 236701.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318130.5409 EKtot = 78113.7799 EPtot = -396244.3208 BOND = 1443.5614 ANGLE = 3676.9549 DIHED = 5389.9490 1-4 NB = 1773.2445 1-4 EEL = 24296.5763 VDWAALS = 52589.1300 EELEC = -485413.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 236702.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318130.5864 EKtot = 77932.8637 EPtot = -396063.4501 BOND = 1391.6692 ANGLE = 3765.2368 DIHED = 5390.5000 1-4 NB = 1730.6783 1-4 EEL = 24311.5280 VDWAALS = 52262.6646 EELEC = -484915.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 236703.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318130.5685 EKtot = 78179.4016 EPtot = -396309.9701 BOND = 1424.9129 ANGLE = 3704.7941 DIHED = 5422.9238 1-4 NB = 1767.8008 1-4 EEL = 24377.3326 VDWAALS = 52502.1000 EELEC = -485509.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 236704.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318131.6399 EKtot = 78190.6224 EPtot = -396322.2624 BOND = 1352.0353 ANGLE = 3749.3064 DIHED = 5367.1676 1-4 NB = 1794.7718 1-4 EEL = 24329.3068 VDWAALS = 52467.8988 EELEC = -485382.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 236705.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318131.9506 EKtot = 78160.5897 EPtot = -396292.5404 BOND = 1349.3443 ANGLE = 3709.6298 DIHED = 5399.1802 1-4 NB = 1824.8769 1-4 EEL = 24446.8395 VDWAALS = 52937.7923 EELEC = -485960.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 236706.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318130.7619 EKtot = 78283.6809 EPtot = -396414.4429 BOND = 1364.0374 ANGLE = 3718.7143 DIHED = 5381.3547 1-4 NB = 1806.3743 1-4 EEL = 24301.4797 VDWAALS = 52141.6855 EELEC = -485128.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 236707.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318128.8796 EKtot = 77754.8101 EPtot = -395883.6897 BOND = 1507.3253 ANGLE = 3674.6480 DIHED = 5403.2330 1-4 NB = 1764.2922 1-4 EEL = 24321.4972 VDWAALS = 52337.0147 EELEC = -484891.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 236708.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318130.6248 EKtot = 78119.4330 EPtot = -396250.0579 BOND = 1385.5146 ANGLE = 3675.5702 DIHED = 5317.5991 1-4 NB = 1782.7677 1-4 EEL = 24401.8851 VDWAALS = 52415.1807 EELEC = -485228.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 236709.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318129.8500 EKtot = 78206.7564 EPtot = -396336.6064 BOND = 1428.9824 ANGLE = 3759.7003 DIHED = 5418.1958 1-4 NB = 1744.4923 1-4 EEL = 24341.4898 VDWAALS = 52848.5387 EELEC = -485878.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 236710.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318129.8286 EKtot = 78294.8051 EPtot = -396424.6337 BOND = 1376.5634 ANGLE = 3716.0203 DIHED = 5440.3662 1-4 NB = 1810.9180 1-4 EEL = 24374.7770 VDWAALS = 52538.7770 EELEC = -485682.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 236711.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318129.9701 EKtot = 77892.2337 EPtot = -396022.2038 BOND = 1402.3305 ANGLE = 3718.9692 DIHED = 5380.2191 1-4 NB = 1792.6641 1-4 EEL = 24369.2233 VDWAALS = 52505.6003 EELEC = -485191.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 236712.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318130.5110 EKtot = 77943.0171 EPtot = -396073.5281 BOND = 1342.7734 ANGLE = 3779.9625 DIHED = 5375.1033 1-4 NB = 1782.9931 1-4 EEL = 24396.4976 VDWAALS = 52528.7771 EELEC = -485279.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 236713.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318129.7248 EKtot = 78163.2063 EPtot = -396292.9311 BOND = 1377.6614 ANGLE = 3727.2114 DIHED = 5322.4455 1-4 NB = 1797.0892 1-4 EEL = 24332.0122 VDWAALS = 52909.0837 EELEC = -485758.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 236714.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318129.6970 EKtot = 78045.3882 EPtot = -396175.0851 BOND = 1396.6810 ANGLE = 3774.1146 DIHED = 5372.1732 1-4 NB = 1779.9964 1-4 EEL = 24331.2041 VDWAALS = 52357.9808 EELEC = -485187.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 236715.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318130.6251 EKtot = 78090.3999 EPtot = -396221.0251 BOND = 1376.5666 ANGLE = 3787.0467 DIHED = 5380.8642 1-4 NB = 1811.7438 1-4 EEL = 24373.7078 VDWAALS = 52887.8022 EELEC = -485838.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 236716.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318130.2642 EKtot = 78042.2296 EPtot = -396172.4939 BOND = 1440.9370 ANGLE = 3672.2716 DIHED = 5360.0657 1-4 NB = 1781.0239 1-4 EEL = 24369.3160 VDWAALS = 52706.0095 EELEC = -485502.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 236717.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318131.7214 EKtot = 78178.4124 EPtot = -396310.1337 BOND = 1358.5077 ANGLE = 3709.0746 DIHED = 5334.2771 1-4 NB = 1783.7707 1-4 EEL = 24435.0991 VDWAALS = 52736.3883 EELEC = -485667.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 236718.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318130.5164 EKtot = 78030.1020 EPtot = -396160.6184 BOND = 1409.6247 ANGLE = 3759.1907 DIHED = 5372.8370 1-4 NB = 1769.6120 1-4 EEL = 24336.9083 VDWAALS = 52583.9305 EELEC = -485392.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 236719.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318130.6989 EKtot = 78000.2378 EPtot = -396130.9367 BOND = 1390.6139 ANGLE = 3719.1291 DIHED = 5382.9491 1-4 NB = 1796.7458 1-4 EEL = 24383.1223 VDWAALS = 52253.9448 EELEC = -485057.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 236720.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318130.6644 EKtot = 78328.7895 EPtot = -396459.4539 BOND = 1409.2793 ANGLE = 3665.1397 DIHED = 5421.5201 1-4 NB = 1796.3329 1-4 EEL = 24377.9392 VDWAALS = 52708.4880 EELEC = -485838.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 236721.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318130.1814 EKtot = 77903.7095 EPtot = -396033.8909 BOND = 1363.4595 ANGLE = 3723.0357 DIHED = 5419.9649 1-4 NB = 1793.0835 1-4 EEL = 24355.4544 VDWAALS = 52160.7708 EELEC = -484849.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 236722.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.6867 EKtot = 78167.9668 EPtot = -396299.6535 BOND = 1425.4601 ANGLE = 3674.4834 DIHED = 5387.1357 1-4 NB = 1805.7887 1-4 EEL = 24408.8899 VDWAALS = 52830.0384 EELEC = -485831.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 236723.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318130.3001 EKtot = 78021.7677 EPtot = -396152.0679 BOND = 1415.1259 ANGLE = 3781.7928 DIHED = 5349.0229 1-4 NB = 1772.9779 1-4 EEL = 24358.0158 VDWAALS = 52963.2284 EELEC = -485792.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 236724.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318130.5110 EKtot = 78034.7483 EPtot = -396165.2593 BOND = 1387.8853 ANGLE = 3706.3887 DIHED = 5377.5813 1-4 NB = 1760.1378 1-4 EEL = 24345.8744 VDWAALS = 52470.6386 EELEC = -485213.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 236725.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318130.5694 EKtot = 78035.7853 EPtot = -396166.3547 BOND = 1444.0139 ANGLE = 3704.2333 DIHED = 5381.4366 1-4 NB = 1764.5653 1-4 EEL = 24321.3891 VDWAALS = 52638.8171 EELEC = -485420.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 236726.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318129.7064 EKtot = 77931.2920 EPtot = -396060.9984 BOND = 1455.7952 ANGLE = 3730.4849 DIHED = 5399.7701 1-4 NB = 1780.7303 1-4 EEL = 24334.6669 VDWAALS = 53042.5579 EELEC = -485805.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 236727.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318129.9540 EKtot = 77978.1249 EPtot = -396108.0789 BOND = 1345.8950 ANGLE = 3754.3482 DIHED = 5454.9791 1-4 NB = 1819.2976 1-4 EEL = 24346.2217 VDWAALS = 52400.7042 EELEC = -485229.5248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 236728.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318131.7725 EKtot = 78182.5245 EPtot = -396314.2970 BOND = 1397.3616 ANGLE = 3745.7099 DIHED = 5395.1576 1-4 NB = 1769.4543 1-4 EEL = 24350.8168 VDWAALS = 52717.6349 EELEC = -485690.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 236729.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318129.5464 EKtot = 78057.8103 EPtot = -396187.3567 BOND = 1386.3828 ANGLE = 3815.4348 DIHED = 5390.9201 1-4 NB = 1811.3053 1-4 EEL = 24418.3227 VDWAALS = 52963.3270 EELEC = -485973.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 236730.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.2544 EKtot = 78143.3751 EPtot = -396274.6294 BOND = 1412.1221 ANGLE = 3723.3792 DIHED = 5420.3671 1-4 NB = 1773.0842 1-4 EEL = 24385.5594 VDWAALS = 52563.2929 EELEC = -485552.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 236731.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318131.5118 EKtot = 78349.3010 EPtot = -396480.8127 BOND = 1405.8722 ANGLE = 3673.5944 DIHED = 5401.3264 1-4 NB = 1807.0387 1-4 EEL = 24372.0901 VDWAALS = 52525.2978 EELEC = -485666.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 236732.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318130.7909 EKtot = 78286.7389 EPtot = -396417.5298 BOND = 1459.2140 ANGLE = 3677.3965 DIHED = 5382.2916 1-4 NB = 1756.6406 1-4 EEL = 24329.6357 VDWAALS = 52516.9296 EELEC = -485539.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 236733.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318130.5362 EKtot = 77909.1278 EPtot = -396039.6640 BOND = 1399.5075 ANGLE = 3678.3237 DIHED = 5401.1617 1-4 NB = 1771.4079 1-4 EEL = 24361.1663 VDWAALS = 52404.0414 EELEC = -485055.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 236734.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318131.8519 EKtot = 78410.1983 EPtot = -396542.0502 BOND = 1332.3180 ANGLE = 3630.1319 DIHED = 5374.4031 1-4 NB = 1762.9337 1-4 EEL = 24308.9378 VDWAALS = 52776.8282 EELEC = -485727.6029 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) = 236735.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318130.5792 EKtot = 78262.8583 EPtot = -396393.4375 BOND = 1371.9056 ANGLE = 3723.0420 DIHED = 5412.1281 1-4 NB = 1786.5415 1-4 EEL = 24374.2479 VDWAALS = 52942.6058 EELEC = -486003.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 236736.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318131.4865 EKtot = 77916.0505 EPtot = -396047.5370 BOND = 1408.6190 ANGLE = 3643.7823 DIHED = 5406.4189 1-4 NB = 1775.2007 1-4 EEL = 24290.2069 VDWAALS = 52754.8152 EELEC = -485326.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 236737.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318131.3184 EKtot = 78509.3196 EPtot = -396640.6381 BOND = 1324.2274 ANGLE = 3715.5804 DIHED = 5336.2555 1-4 NB = 1797.9206 1-4 EEL = 24366.3057 VDWAALS = 52040.2758 EELEC = -485221.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 236738.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318130.1525 EKtot = 78304.9516 EPtot = -396435.1042 BOND = 1353.9040 ANGLE = 3730.2369 DIHED = 5371.1764 1-4 NB = 1761.7151 1-4 EEL = 24305.1971 VDWAALS = 52506.1493 EELEC = -485463.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 236739.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318131.1119 EKtot = 78512.0202 EPtot = -396643.1321 BOND = 1359.8181 ANGLE = 3691.9961 DIHED = 5363.7754 1-4 NB = 1787.0345 1-4 EEL = 24384.6688 VDWAALS = 52642.8180 EELEC = -485873.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 236740.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318129.1396 EKtot = 78127.7221 EPtot = -396256.8617 BOND = 1400.5183 ANGLE = 3695.6936 DIHED = 5327.7013 1-4 NB = 1784.7888 1-4 EEL = 24318.6680 VDWAALS = 52270.9833 EELEC = -485055.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 236741.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318128.5173 EKtot = 78019.6566 EPtot = -396148.1739 BOND = 1403.3963 ANGLE = 3716.7303 DIHED = 5346.4706 1-4 NB = 1791.2142 1-4 EEL = 24341.2019 VDWAALS = 52795.8710 EELEC = -485543.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 236742.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318129.5300 EKtot = 78259.7578 EPtot = -396389.2878 BOND = 1433.4659 ANGLE = 3718.3358 DIHED = 5398.5050 1-4 NB = 1762.6083 1-4 EEL = 24279.8538 VDWAALS = 52786.3519 EELEC = -485768.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 236743.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318131.4782 EKtot = 78196.2526 EPtot = -396327.7308 BOND = 1398.3311 ANGLE = 3715.4612 DIHED = 5380.2880 1-4 NB = 1795.0089 1-4 EEL = 24328.7626 VDWAALS = 52702.5160 EELEC = -485648.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 236744.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318128.7578 EKtot = 77716.4832 EPtot = -395845.2410 BOND = 1424.2426 ANGLE = 3831.1775 DIHED = 5373.2055 1-4 NB = 1781.0694 1-4 EEL = 24325.8866 VDWAALS = 52480.9552 EELEC = -485061.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 236745.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318131.9588 EKtot = 78309.7051 EPtot = -396441.6639 BOND = 1426.0158 ANGLE = 3721.6269 DIHED = 5366.8603 1-4 NB = 1786.8103 1-4 EEL = 24337.3185 VDWAALS = 52961.2832 EELEC = -486041.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 236746.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318130.9144 EKtot = 78323.3331 EPtot = -396454.2475 BOND = 1381.2403 ANGLE = 3757.4773 DIHED = 5412.7490 1-4 NB = 1816.4186 1-4 EEL = 24335.3209 VDWAALS = 53191.8263 EELEC = -486349.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 236747.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318130.1807 EKtot = 78289.8854 EPtot = -396420.0661 BOND = 1405.5005 ANGLE = 3725.6201 DIHED = 5387.5699 1-4 NB = 1771.8778 1-4 EEL = 24297.4225 VDWAALS = 52436.3252 EELEC = -485444.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 236748.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.1003 EKtot = 77964.0332 EPtot = -396095.1335 BOND = 1470.6371 ANGLE = 3706.1283 DIHED = 5372.3717 1-4 NB = 1766.1194 1-4 EEL = 24332.4136 VDWAALS = 51797.2194 EELEC = -484540.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 236749.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318130.9727 EKtot = 78174.9665 EPtot = -396305.9392 BOND = 1408.6162 ANGLE = 3736.7529 DIHED = 5351.6702 1-4 NB = 1782.8533 1-4 EEL = 24377.5127 VDWAALS = 52566.1691 EELEC = -485529.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 236750.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318130.3748 EKtot = 77708.2775 EPtot = -395838.6523 BOND = 1406.2134 ANGLE = 3702.9485 DIHED = 5369.3289 1-4 NB = 1775.3909 1-4 EEL = 24352.0103 VDWAALS = 51938.3451 EELEC = -484382.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 236751.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318130.7719 EKtot = 78016.4274 EPtot = -396147.1993 BOND = 1456.5113 ANGLE = 3654.7395 DIHED = 5381.5355 1-4 NB = 1821.7667 1-4 EEL = 24348.3111 VDWAALS = 52278.4507 EELEC = -485088.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 236752.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318129.6669 EKtot = 78108.1006 EPtot = -396237.7675 BOND = 1440.7350 ANGLE = 3735.9169 DIHED = 5367.2382 1-4 NB = 1793.5271 1-4 EEL = 24289.8821 VDWAALS = 52781.3601 EELEC = -485646.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 236753.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318130.4778 EKtot = 78258.5194 EPtot = -396388.9972 BOND = 1360.2545 ANGLE = 3774.6556 DIHED = 5358.3895 1-4 NB = 1786.6773 1-4 EEL = 24307.5480 VDWAALS = 52413.7723 EELEC = -485390.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 236754.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318130.7658 EKtot = 77995.4718 EPtot = -396126.2377 BOND = 1323.7075 ANGLE = 3764.1584 DIHED = 5345.3781 1-4 NB = 1778.3066 1-4 EEL = 24390.6721 VDWAALS = 52719.9528 EELEC = -485448.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 236755.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318130.9547 EKtot = 78278.6934 EPtot = -396409.6482 BOND = 1366.4749 ANGLE = 3747.7011 DIHED = 5358.9088 1-4 NB = 1780.2781 1-4 EEL = 24376.2096 VDWAALS = 52395.6510 EELEC = -485434.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 236756.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318131.2370 EKtot = 78046.4864 EPtot = -396177.7234 BOND = 1462.1796 ANGLE = 3682.2946 DIHED = 5356.4923 1-4 NB = 1790.6881 1-4 EEL = 24391.1680 VDWAALS = 52029.8939 EELEC = -484890.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 236757.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318130.8179 EKtot = 78297.5255 EPtot = -396428.3434 BOND = 1409.4664 ANGLE = 3671.4118 DIHED = 5366.9392 1-4 NB = 1835.0382 1-4 EEL = 24350.5489 VDWAALS = 52356.0786 EELEC = -485417.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 236758.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318130.3095 EKtot = 78105.2926 EPtot = -396235.6020 BOND = 1403.7554 ANGLE = 3700.0206 DIHED = 5366.0018 1-4 NB = 1795.8027 1-4 EEL = 24347.7331 VDWAALS = 52535.2411 EELEC = -485384.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 236759.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318129.8558 EKtot = 77997.1862 EPtot = -396127.0420 BOND = 1396.4054 ANGLE = 3735.6275 DIHED = 5405.1188 1-4 NB = 1752.8055 1-4 EEL = 24269.7518 VDWAALS = 52176.4625 EELEC = -484863.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 236760.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318130.5849 EKtot = 78292.4566 EPtot = -396423.0414 BOND = 1406.5887 ANGLE = 3740.5678 DIHED = 5368.4487 1-4 NB = 1782.6820 1-4 EEL = 24344.8956 VDWAALS = 52757.1092 EELEC = -485823.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 236761.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318129.6128 EKtot = 78135.4566 EPtot = -396265.0694 BOND = 1391.4655 ANGLE = 3735.5044 DIHED = 5386.3759 1-4 NB = 1771.8216 1-4 EEL = 24338.4464 VDWAALS = 52225.8786 EELEC = -485114.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 236762.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318129.2401 EKtot = 78013.9682 EPtot = -396143.2083 BOND = 1410.2395 ANGLE = 3748.5518 DIHED = 5378.9834 1-4 NB = 1788.3428 1-4 EEL = 24392.2019 VDWAALS = 52398.8398 EELEC = -485260.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 236763.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318130.8511 EKtot = 77820.7081 EPtot = -395951.5591 BOND = 1410.2564 ANGLE = 3660.7210 DIHED = 5382.2555 1-4 NB = 1800.3244 1-4 EEL = 24369.2425 VDWAALS = 52221.5324 EELEC = -484795.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 236764.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318129.9938 EKtot = 78371.1041 EPtot = -396501.0979 BOND = 1398.5419 ANGLE = 3746.7980 DIHED = 5354.6394 1-4 NB = 1779.1816 1-4 EEL = 24367.8088 VDWAALS = 52377.9731 EELEC = -485526.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 236765.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318130.4152 EKtot = 77835.6894 EPtot = -395966.1046 BOND = 1356.7280 ANGLE = 3744.3543 DIHED = 5354.7074 1-4 NB = 1859.9492 1-4 EEL = 24409.0596 VDWAALS = 52359.9958 EELEC = -485050.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 236766.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318132.0523 EKtot = 78458.1337 EPtot = -396590.1860 BOND = 1361.1876 ANGLE = 3790.0596 DIHED = 5405.5482 1-4 NB = 1777.1331 1-4 EEL = 24359.1675 VDWAALS = 51996.7776 EELEC = -485280.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 236767.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318131.5571 EKtot = 78510.5230 EPtot = -396642.0801 BOND = 1377.2921 ANGLE = 3803.9749 DIHED = 5411.9954 1-4 NB = 1775.6442 1-4 EEL = 24267.6064 VDWAALS = 52126.2192 EELEC = -485404.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 236768.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318131.0824 EKtot = 78568.8648 EPtot = -396699.9472 BOND = 1337.9095 ANGLE = 3818.8886 DIHED = 5349.3851 1-4 NB = 1797.0538 1-4 EEL = 24427.6553 VDWAALS = 52682.1120 EELEC = -486112.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 236769.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318129.0346 EKtot = 78000.8591 EPtot = -396129.8936 BOND = 1416.6061 ANGLE = 3729.4302 DIHED = 5378.4693 1-4 NB = 1776.3994 1-4 EEL = 24339.4861 VDWAALS = 52444.6207 EELEC = -485214.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 236770.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318130.8446 EKtot = 78114.5844 EPtot = -396245.4290 BOND = 1326.2491 ANGLE = 3766.5694 DIHED = 5392.4961 1-4 NB = 1790.1418 1-4 EEL = 24316.6814 VDWAALS = 52150.6966 EELEC = -484988.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 236771.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318131.2609 EKtot = 78112.8714 EPtot = -396244.1323 BOND = 1377.3456 ANGLE = 3721.7593 DIHED = 5365.2619 1-4 NB = 1769.8256 1-4 EEL = 24348.8733 VDWAALS = 52783.5422 EELEC = -485610.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 236772.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318130.6867 EKtot = 78343.5815 EPtot = -396474.2682 BOND = 1360.9195 ANGLE = 3739.2021 DIHED = 5364.8156 1-4 NB = 1782.5931 1-4 EEL = 24362.8019 VDWAALS = 52986.5279 EELEC = -486071.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 236773.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318130.2225 EKtot = 78196.3259 EPtot = -396326.5484 BOND = 1375.0508 ANGLE = 3764.0955 DIHED = 5425.6369 1-4 NB = 1801.5191 1-4 EEL = 24260.6648 VDWAALS = 52076.7095 EELEC = -485030.2250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 236774.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318131.9299 EKtot = 78006.3743 EPtot = -396138.3042 BOND = 1361.1748 ANGLE = 3750.8466 DIHED = 5403.8611 1-4 NB = 1814.3151 1-4 EEL = 24352.5541 VDWAALS = 52664.1507 EELEC = -485485.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 236775.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318129.2400 EKtot = 78275.0034 EPtot = -396404.2434 BOND = 1376.2187 ANGLE = 3721.1204 DIHED = 5370.6020 1-4 NB = 1802.9742 1-4 EEL = 24382.2492 VDWAALS = 52943.3538 EELEC = -486000.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 236776.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318128.2250 EKtot = 77706.5353 EPtot = -395834.7603 BOND = 1400.4588 ANGLE = 3763.6043 DIHED = 5419.6796 1-4 NB = 1784.3629 1-4 EEL = 24323.9406 VDWAALS = 52321.8460 EELEC = -484848.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 236777.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318130.8094 EKtot = 78091.2212 EPtot = -396222.0306 BOND = 1419.5688 ANGLE = 3715.3865 DIHED = 5369.2533 1-4 NB = 1788.0496 1-4 EEL = 24327.7756 VDWAALS = 52478.2582 EELEC = -485320.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 236778.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318129.7369 EKtot = 78112.8137 EPtot = -396242.5506 BOND = 1420.9544 ANGLE = 3734.4678 DIHED = 5379.3543 1-4 NB = 1761.5025 1-4 EEL = 24358.6854 VDWAALS = 51911.4727 EELEC = -484808.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 236779.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318130.9356 EKtot = 78410.5189 EPtot = -396541.4545 BOND = 1376.2862 ANGLE = 3681.3302 DIHED = 5411.5033 1-4 NB = 1763.9601 1-4 EEL = 24344.7890 VDWAALS = 52731.2351 EELEC = -485850.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 236780.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318130.8109 EKtot = 77955.6473 EPtot = -396086.4582 BOND = 1387.2739 ANGLE = 3763.1481 DIHED = 5396.9798 1-4 NB = 1794.5670 1-4 EEL = 24283.4518 VDWAALS = 53048.9772 EELEC = -485760.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 236781.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318129.8802 EKtot = 78122.8630 EPtot = -396252.7432 BOND = 1393.5615 ANGLE = 3734.0982 DIHED = 5375.3439 1-4 NB = 1812.8661 1-4 EEL = 24371.4968 VDWAALS = 52438.9675 EELEC = -485379.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 236782.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318130.3204 EKtot = 78415.8576 EPtot = -396546.1780 BOND = 1373.1595 ANGLE = 3719.1346 DIHED = 5400.9131 1-4 NB = 1811.0104 1-4 EEL = 24411.6388 VDWAALS = 52130.4282 EELEC = -485392.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 236783.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318131.5829 EKtot = 78062.0948 EPtot = -396193.6778 BOND = 1286.6212 ANGLE = 3693.1268 DIHED = 5372.8401 1-4 NB = 1792.1527 1-4 EEL = 24365.1271 VDWAALS = 52418.8329 EELEC = -485122.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 236784.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318130.3261 EKtot = 78295.1698 EPtot = -396425.4960 BOND = 1373.8778 ANGLE = 3664.3831 DIHED = 5345.4465 1-4 NB = 1803.7526 1-4 EEL = 24418.0038 VDWAALS = 52634.5230 EELEC = -485665.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 236785.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318130.6375 EKtot = 78190.4455 EPtot = -396321.0830 BOND = 1433.2526 ANGLE = 3654.1531 DIHED = 5332.5534 1-4 NB = 1798.9397 1-4 EEL = 24392.3329 VDWAALS = 52692.2465 EELEC = -485624.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 236786.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318131.2500 EKtot = 78468.2631 EPtot = -396599.5131 BOND = 1366.1792 ANGLE = 3722.9502 DIHED = 5371.0184 1-4 NB = 1800.4356 1-4 EEL = 24380.1395 VDWAALS = 53164.8036 EELEC = -486405.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 236787.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.2796 EKtot = 77963.7269 EPtot = -396095.0065 BOND = 1389.1381 ANGLE = 3721.8995 DIHED = 5379.3922 1-4 NB = 1776.4341 1-4 EEL = 24377.9531 VDWAALS = 52470.5414 EELEC = -485210.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 236788.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318132.4953 EKtot = 77921.9121 EPtot = -396054.4075 BOND = 1406.5120 ANGLE = 3761.1986 DIHED = 5417.9500 1-4 NB = 1791.2953 1-4 EEL = 24332.8743 VDWAALS = 52920.3577 EELEC = -485684.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 236789.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318131.7270 EKtot = 78405.5498 EPtot = -396537.2767 BOND = 1411.7462 ANGLE = 3666.9225 DIHED = 5351.9040 1-4 NB = 1794.4654 1-4 EEL = 24405.4493 VDWAALS = 52818.3674 EELEC = -485986.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 236790.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318130.7842 EKtot = 78082.8777 EPtot = -396213.6619 BOND = 1433.2330 ANGLE = 3740.7123 DIHED = 5383.4463 1-4 NB = 1782.8922 1-4 EEL = 24332.9335 VDWAALS = 51980.0506 EELEC = -484866.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 236791.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318130.1169 EKtot = 78186.8523 EPtot = -396316.9692 BOND = 1396.8441 ANGLE = 3760.4742 DIHED = 5379.7026 1-4 NB = 1793.3174 1-4 EEL = 24322.6263 VDWAALS = 52633.9724 EELEC = -485603.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 236792.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.4541 EKtot = 78162.8328 EPtot = -396295.2868 BOND = 1457.7714 ANGLE = 3700.9595 DIHED = 5406.5668 1-4 NB = 1780.6807 1-4 EEL = 24324.8527 VDWAALS = 52694.1031 EELEC = -485660.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 236793.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318131.2734 EKtot = 77918.7561 EPtot = -396050.0295 BOND = 1360.6478 ANGLE = 3795.1002 DIHED = 5354.1836 1-4 NB = 1767.5472 1-4 EEL = 24352.5664 VDWAALS = 52553.0974 EELEC = -485233.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 236794.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318129.8255 EKtot = 78376.6568 EPtot = -396506.4823 BOND = 1363.7012 ANGLE = 3722.3404 DIHED = 5371.7952 1-4 NB = 1799.9989 1-4 EEL = 24369.3358 VDWAALS = 52527.2426 EELEC = -485660.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 236795.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318130.0656 EKtot = 78004.6125 EPtot = -396134.6781 BOND = 1415.9857 ANGLE = 3743.3059 DIHED = 5405.6640 1-4 NB = 1772.2894 1-4 EEL = 24369.7053 VDWAALS = 52600.9457 EELEC = -485442.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 236796.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318129.9850 EKtot = 78146.9063 EPtot = -396276.8912 BOND = 1406.8344 ANGLE = 3727.7435 DIHED = 5382.7217 1-4 NB = 1811.7204 1-4 EEL = 24420.5405 VDWAALS = 52690.2209 EELEC = -485716.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 236797.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318130.9954 EKtot = 78351.5164 EPtot = -396482.5118 BOND = 1410.2490 ANGLE = 3761.4562 DIHED = 5422.8945 1-4 NB = 1779.3522 1-4 EEL = 24312.4887 VDWAALS = 52257.6774 EELEC = -485426.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 236798.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318131.2166 EKtot = 78446.9019 EPtot = -396578.1185 BOND = 1399.7549 ANGLE = 3718.6034 DIHED = 5405.9986 1-4 NB = 1773.9520 1-4 EEL = 24406.4658 VDWAALS = 52578.2233 EELEC = -485861.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 236799.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318132.8075 EKtot = 77990.1039 EPtot = -396122.9114 BOND = 1370.0077 ANGLE = 3756.1617 DIHED = 5354.9581 1-4 NB = 1831.3649 1-4 EEL = 24422.1489 VDWAALS = 52219.4155 EELEC = -485076.9681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 236800.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318129.8689 EKtot = 78170.3706 EPtot = -396300.2395 BOND = 1443.2348 ANGLE = 3714.6414 DIHED = 5378.8520 1-4 NB = 1782.2360 1-4 EEL = 24394.3569 VDWAALS = 52672.4941 EELEC = -485686.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 236800.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318131.1796 EKtot = 78127.6720 EPtot = -396258.8516 BOND = 1394.9680 ANGLE = 3714.2035 DIHED = 5378.5776 1-4 NB = 1788.7766 1-4 EEL = 24353.6591 VDWAALS = 52477.3580 EELEC = -485366.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 236800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9633 EKtot = 178.9082 EPtot = 179.2502 BOND = 29.6094 ANGLE = 47.0803 DIHED = 24.6765 1-4 NB = 18.3021 1-4 EEL = 43.2370 VDWAALS = 302.9268 EELEC = 383.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1109 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9219.50 31.09 | Nonbond 19702.69 66.45 | Bond 3.90 0.01 | Angle 29.62 0.10 | Dihedral 116.28 0.39 | Shake 163.22 0.55 | RunMD 414.35 1.40 | Other 1.32 0.00 | ------------------------------ | Total 29650.87 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 893.63 3.01 | Build List 918.50 3.10 | --------------------------------- | Total 1812.13 6.11 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11379.81 38.38 | Exclude Masked 238.05 0.80 | Other 1227.43 4.14 | --------------------------------- | Total 12845.30 43.32 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 358.76 1.21 | Grid Charges 297.27 1.00 | Scalar Sum 1309.31 4.42 | Gradient Sum 459.43 1.55 | FFT 2563.75 8.65 | --------------------------------- | Total 4988.51 16.82 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.25 0.16 | Image Reassign 9.92 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.24 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31087.87 seconds | Master Total CPU time: 31088.87 seconds 8.64 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31213 seconds | Master Total wall time: 31214 seconds 8.67 hours