------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/23/2008 at 18:09:18 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod187.out | INPCRD: 123_1SVT_chainA_apo_prod186.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod187.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod187.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 =183800.000 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) = 183801.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318175.2091 EKtot = 78193.3121 EPtot = -396368.5212 BOND = 1371.4877 ANGLE = 3649.0083 DIHED = 5379.8616 1-4 NB = 1783.3794 1-4 EEL = 24363.6859 VDWAALS = 52827.1853 EELEC = -485743.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 183802.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318174.9736 EKtot = 77939.4693 EPtot = -396114.4429 BOND = 1400.3378 ANGLE = 3639.4337 DIHED = 5315.4072 1-4 NB = 1794.2755 1-4 EEL = 24370.3255 VDWAALS = 51962.5777 EELEC = -484596.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 183803.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318175.0278 EKtot = 77926.3647 EPtot = -396101.3925 BOND = 1405.4226 ANGLE = 3713.2861 DIHED = 5409.7907 1-4 NB = 1787.7030 1-4 EEL = 24347.2337 VDWAALS = 52238.8653 EELEC = -485003.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 183804.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318176.0769 EKtot = 78078.7336 EPtot = -396254.8105 BOND = 1421.8114 ANGLE = 3694.9237 DIHED = 5375.7894 1-4 NB = 1766.0374 1-4 EEL = 24377.0365 VDWAALS = 52440.8550 EELEC = -485331.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 183805.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318175.2115 EKtot = 78030.5501 EPtot = -396205.7616 BOND = 1375.9731 ANGLE = 3688.9846 DIHED = 5365.9232 1-4 NB = 1790.8124 1-4 EEL = 24370.5062 VDWAALS = 52573.5276 EELEC = -485371.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 183806.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318174.2441 EKtot = 78297.9559 EPtot = -396472.2000 BOND = 1378.2328 ANGLE = 3671.0784 DIHED = 5371.6012 1-4 NB = 1769.3204 1-4 EEL = 24401.7338 VDWAALS = 52057.8458 EELEC = -485122.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 183807.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318176.7208 EKtot = 78144.6809 EPtot = -396321.4017 BOND = 1392.5122 ANGLE = 3686.2395 DIHED = 5387.6549 1-4 NB = 1809.9982 1-4 EEL = 24357.6892 VDWAALS = 52928.0500 EELEC = -485883.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 183808.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318176.3454 EKtot = 78108.8019 EPtot = -396285.1472 BOND = 1352.9096 ANGLE = 3700.0735 DIHED = 5387.6994 1-4 NB = 1814.0031 1-4 EEL = 24375.4427 VDWAALS = 52789.8414 EELEC = -485705.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 183809.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318177.3399 EKtot = 78439.1017 EPtot = -396616.4416 BOND = 1411.1066 ANGLE = 3685.9966 DIHED = 5412.6449 1-4 NB = 1779.8688 1-4 EEL = 24345.9901 VDWAALS = 52655.4186 EELEC = -485907.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 183810.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318175.0117 EKtot = 78262.0532 EPtot = -396437.0649 BOND = 1359.9139 ANGLE = 3712.8074 DIHED = 5389.4740 1-4 NB = 1772.5928 1-4 EEL = 24394.7699 VDWAALS = 52849.1958 EELEC = -485915.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 183811.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318175.2387 EKtot = 77979.4582 EPtot = -396154.6969 BOND = 1389.9335 ANGLE = 3675.3990 DIHED = 5325.5814 1-4 NB = 1774.3595 1-4 EEL = 24349.0408 VDWAALS = 53065.6726 EELEC = -485734.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 183812.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318177.1381 EKtot = 78158.7854 EPtot = -396335.9235 BOND = 1399.8656 ANGLE = 3682.1933 DIHED = 5362.8702 1-4 NB = 1778.1191 1-4 EEL = 24354.8140 VDWAALS = 52173.1932 EELEC = -485086.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 183813.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318176.4593 EKtot = 78229.7033 EPtot = -396406.1627 BOND = 1387.5227 ANGLE = 3680.5820 DIHED = 5418.7154 1-4 NB = 1778.8972 1-4 EEL = 24355.1718 VDWAALS = 52575.2575 EELEC = -485602.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 183814.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318175.2251 EKtot = 78010.0509 EPtot = -396185.2760 BOND = 1420.9631 ANGLE = 3673.7764 DIHED = 5319.7657 1-4 NB = 1774.9320 1-4 EEL = 24379.0635 VDWAALS = 52444.3040 EELEC = -485198.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 183815.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.6053 EKtot = 77967.8650 EPtot = -396143.4703 BOND = 1354.4456 ANGLE = 3725.6697 DIHED = 5379.5561 1-4 NB = 1780.2501 1-4 EEL = 24391.4367 VDWAALS = 51672.5777 EELEC = -484447.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 183816.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318175.1703 EKtot = 77957.7578 EPtot = -396132.9281 BOND = 1353.9735 ANGLE = 3677.9490 DIHED = 5406.4722 1-4 NB = 1793.2415 1-4 EEL = 24343.3958 VDWAALS = 52506.4408 EELEC = -485214.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 183817.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318177.0379 EKtot = 78271.0967 EPtot = -396448.1346 BOND = 1415.2602 ANGLE = 3631.6084 DIHED = 5355.7496 1-4 NB = 1802.9690 1-4 EEL = 24346.0047 VDWAALS = 52850.3897 EELEC = -485850.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 183818.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318175.9746 EKtot = 77939.0983 EPtot = -396115.0729 BOND = 1412.4042 ANGLE = 3706.4325 DIHED = 5405.0093 1-4 NB = 1815.5664 1-4 EEL = 24344.8132 VDWAALS = 52387.9088 EELEC = -485187.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 183819.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318175.3142 EKtot = 77671.7685 EPtot = -395847.0827 BOND = 1364.6803 ANGLE = 3682.9872 DIHED = 5396.8548 1-4 NB = 1783.7630 1-4 EEL = 24332.0119 VDWAALS = 51940.9571 EELEC = -484348.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 183820.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318174.1017 EKtot = 77769.7229 EPtot = -395943.8245 BOND = 1394.5540 ANGLE = 3731.5013 DIHED = 5393.0640 1-4 NB = 1808.2859 1-4 EEL = 24389.5376 VDWAALS = 52358.5851 EELEC = -485019.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 183821.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.4774 EKtot = 78212.2170 EPtot = -396388.6944 BOND = 1390.3041 ANGLE = 3743.6081 DIHED = 5382.2316 1-4 NB = 1769.0977 1-4 EEL = 24320.3789 VDWAALS = 52342.6825 EELEC = -485336.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 183822.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318174.6898 EKtot = 77723.9862 EPtot = -395898.6760 BOND = 1428.9645 ANGLE = 3714.3542 DIHED = 5351.5196 1-4 NB = 1801.2666 1-4 EEL = 24329.6960 VDWAALS = 52449.7091 EELEC = -484974.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 183823.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318174.6606 EKtot = 78333.5842 EPtot = -396508.2447 BOND = 1378.4522 ANGLE = 3733.8010 DIHED = 5358.7620 1-4 NB = 1782.3938 1-4 EEL = 24358.8020 VDWAALS = 52142.6647 EELEC = -485263.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 183824.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318174.2872 EKtot = 77920.1177 EPtot = -396094.4049 BOND = 1414.9353 ANGLE = 3700.8102 DIHED = 5395.2493 1-4 NB = 1764.3333 1-4 EEL = 24342.0540 VDWAALS = 52770.8008 EELEC = -485482.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 183825.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318175.6509 EKtot = 78236.2132 EPtot = -396411.8641 BOND = 1406.6298 ANGLE = 3695.9691 DIHED = 5338.2488 1-4 NB = 1785.1882 1-4 EEL = 24399.2401 VDWAALS = 52812.9290 EELEC = -485850.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 183826.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318176.0662 EKtot = 78115.0369 EPtot = -396291.1031 BOND = 1400.7968 ANGLE = 3716.1638 DIHED = 5377.4219 1-4 NB = 1794.7960 1-4 EEL = 24363.8085 VDWAALS = 52812.9326 EELEC = -485757.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 183827.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -318177.9379 EKtot = 78547.7591 EPtot = -396725.6970 BOND = 1349.3970 ANGLE = 3679.8944 DIHED = 5368.7382 1-4 NB = 1813.5482 1-4 EEL = 24391.3001 VDWAALS = 52236.1869 EELEC = -485564.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 183828.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318175.7254 EKtot = 78156.6717 EPtot = -396332.3971 BOND = 1341.2378 ANGLE = 3668.2366 DIHED = 5409.8571 1-4 NB = 1773.1985 1-4 EEL = 24368.8468 VDWAALS = 52289.9835 EELEC = -485183.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 183829.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318175.2042 EKtot = 78282.5907 EPtot = -396457.7949 BOND = 1419.7478 ANGLE = 3736.0851 DIHED = 5355.2308 1-4 NB = 1777.4595 1-4 EEL = 24339.2915 VDWAALS = 52270.8997 EELEC = -485356.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 183830.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318175.4963 EKtot = 78183.1834 EPtot = -396358.6797 BOND = 1422.4625 ANGLE = 3705.5192 DIHED = 5332.6056 1-4 NB = 1797.2543 1-4 EEL = 24405.3735 VDWAALS = 52054.6655 EELEC = -485076.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 183831.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318174.8505 EKtot = 78008.4174 EPtot = -396183.2679 BOND = 1392.8593 ANGLE = 3746.6316 DIHED = 5372.3628 1-4 NB = 1777.6571 1-4 EEL = 24264.6359 VDWAALS = 52401.4342 EELEC = -485138.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 183832.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318176.1372 EKtot = 78109.5426 EPtot = -396285.6798 BOND = 1398.8425 ANGLE = 3665.9059 DIHED = 5362.1838 1-4 NB = 1786.2386 1-4 EEL = 24285.1858 VDWAALS = 52368.1302 EELEC = -485152.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 183833.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.3535 EKtot = 77967.8143 EPtot = -396143.1679 BOND = 1386.6393 ANGLE = 3707.0992 DIHED = 5417.9545 1-4 NB = 1818.2862 1-4 EEL = 24379.7974 VDWAALS = 52321.3401 EELEC = -485174.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 183834.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318177.2653 EKtot = 78282.0008 EPtot = -396459.2661 BOND = 1418.1376 ANGLE = 3612.9235 DIHED = 5352.9044 1-4 NB = 1789.2961 1-4 EEL = 24344.5149 VDWAALS = 52445.0993 EELEC = -485422.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 183835.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318175.6089 EKtot = 78354.6645 EPtot = -396530.2734 BOND = 1367.4367 ANGLE = 3723.4612 DIHED = 5432.4266 1-4 NB = 1764.0940 1-4 EEL = 24341.9365 VDWAALS = 52744.3821 EELEC = -485904.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 183836.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318174.9296 EKtot = 78131.7611 EPtot = -396306.6907 BOND = 1387.5909 ANGLE = 3689.7087 DIHED = 5382.3828 1-4 NB = 1797.2484 1-4 EEL = 24327.8770 VDWAALS = 52515.7568 EELEC = -485407.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 183837.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318176.1351 EKtot = 78152.3316 EPtot = -396328.4667 BOND = 1325.9187 ANGLE = 3664.6200 DIHED = 5332.6428 1-4 NB = 1850.2095 1-4 EEL = 24435.9801 VDWAALS = 52215.9070 EELEC = -485153.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 183838.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318175.9437 EKtot = 77782.5085 EPtot = -395958.4521 BOND = 1393.1543 ANGLE = 3694.6390 DIHED = 5414.2452 1-4 NB = 1803.1043 1-4 EEL = 24354.7693 VDWAALS = 52953.3422 EELEC = -485571.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 183839.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318175.9456 EKtot = 77716.6106 EPtot = -395892.5562 BOND = 1394.7621 ANGLE = 3811.9107 DIHED = 5368.6881 1-4 NB = 1803.6935 1-4 EEL = 24330.5756 VDWAALS = 52598.4081 EELEC = -485200.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 183840.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318175.7372 EKtot = 78177.4646 EPtot = -396353.2018 BOND = 1445.0402 ANGLE = 3715.6291 DIHED = 5384.7861 1-4 NB = 1771.9560 1-4 EEL = 24371.6876 VDWAALS = 51981.5905 EELEC = -485023.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 183841.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318175.7170 EKtot = 78042.6047 EPtot = -396218.3217 BOND = 1371.8419 ANGLE = 3775.1506 DIHED = 5396.1986 1-4 NB = 1791.3588 1-4 EEL = 24381.3462 VDWAALS = 52916.2932 EELEC = -485850.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3435E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 183842.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318175.6633 EKtot = 78067.8395 EPtot = -396243.5028 BOND = 1338.2309 ANGLE = 3800.8506 DIHED = 5407.2456 1-4 NB = 1785.8869 1-4 EEL = 24365.3816 VDWAALS = 52555.4889 EELEC = -485496.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 183843.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318175.8736 EKtot = 77994.6539 EPtot = -396170.5276 BOND = 1349.9896 ANGLE = 3744.3644 DIHED = 5386.8156 1-4 NB = 1815.9303 1-4 EEL = 24376.8704 VDWAALS = 52439.5704 EELEC = -485284.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 183844.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318175.9002 EKtot = 78005.4799 EPtot = -396181.3801 BOND = 1365.7123 ANGLE = 3751.4441 DIHED = 5420.1266 1-4 NB = 1782.4677 1-4 EEL = 24282.0500 VDWAALS = 52277.8026 EELEC = -485060.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 183845.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318176.5313 EKtot = 78045.3146 EPtot = -396221.8459 BOND = 1361.4507 ANGLE = 3690.8615 DIHED = 5389.1612 1-4 NB = 1822.0207 1-4 EEL = 24350.9086 VDWAALS = 52647.4845 EELEC = -485483.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 183846.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318175.4963 EKtot = 77936.3263 EPtot = -396111.8226 BOND = 1397.0426 ANGLE = 3749.1647 DIHED = 5385.0294 1-4 NB = 1769.9518 1-4 EEL = 24307.8017 VDWAALS = 52677.8061 EELEC = -485398.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 183847.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318175.3642 EKtot = 77955.7740 EPtot = -396131.1382 BOND = 1391.0535 ANGLE = 3755.7167 DIHED = 5363.2843 1-4 NB = 1801.2703 1-4 EEL = 24373.5784 VDWAALS = 52381.3968 EELEC = -485197.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 183848.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318175.3469 EKtot = 77847.1151 EPtot = -396022.4620 BOND = 1371.7757 ANGLE = 3687.9058 DIHED = 5379.2665 1-4 NB = 1788.6660 1-4 EEL = 24373.7046 VDWAALS = 52302.8008 EELEC = -484926.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 183849.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318176.7682 EKtot = 78314.5166 EPtot = -396491.2848 BOND = 1405.9251 ANGLE = 3680.0074 DIHED = 5372.1873 1-4 NB = 1815.6981 1-4 EEL = 24412.0800 VDWAALS = 52131.3402 EELEC = -485308.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 183850.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318176.6993 EKtot = 78189.8777 EPtot = -396366.5770 BOND = 1360.6745 ANGLE = 3696.6809 DIHED = 5406.5364 1-4 NB = 1782.0751 1-4 EEL = 24404.2938 VDWAALS = 52229.8296 EELEC = -485246.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 183851.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318175.9383 EKtot = 78019.0705 EPtot = -396195.0088 BOND = 1368.1175 ANGLE = 3730.3311 DIHED = 5349.1074 1-4 NB = 1800.2770 1-4 EEL = 24369.5541 VDWAALS = 52073.3899 EELEC = -484885.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 183852.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318175.9432 EKtot = 78376.8165 EPtot = -396552.7596 BOND = 1413.9210 ANGLE = 3680.6187 DIHED = 5374.1004 1-4 NB = 1809.5133 1-4 EEL = 24337.2837 VDWAALS = 52387.7163 EELEC = -485555.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 183853.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318175.4061 EKtot = 77889.5299 EPtot = -396064.9361 BOND = 1331.5447 ANGLE = 3730.9013 DIHED = 5376.1369 1-4 NB = 1822.0600 1-4 EEL = 24386.5468 VDWAALS = 52840.1682 EELEC = -485552.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 183854.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318176.3891 EKtot = 78047.9645 EPtot = -396224.3536 BOND = 1441.3276 ANGLE = 3606.0959 DIHED = 5391.6191 1-4 NB = 1815.6476 1-4 EEL = 24312.0544 VDWAALS = 52628.6104 EELEC = -485419.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 183855.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318175.4214 EKtot = 78251.8503 EPtot = -396427.2717 BOND = 1374.9710 ANGLE = 3715.2933 DIHED = 5366.9461 1-4 NB = 1791.3854 1-4 EEL = 24341.9048 VDWAALS = 52803.3479 EELEC = -485821.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 183856.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318174.3915 EKtot = 78095.8084 EPtot = -396270.1999 BOND = 1379.9948 ANGLE = 3764.2460 DIHED = 5368.1656 1-4 NB = 1783.7659 1-4 EEL = 24349.3629 VDWAALS = 52895.0220 EELEC = -485810.7571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 183857.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318175.7173 EKtot = 78117.2320 EPtot = -396292.9493 BOND = 1390.1959 ANGLE = 3710.2168 DIHED = 5364.0668 1-4 NB = 1796.2458 1-4 EEL = 24324.4143 VDWAALS = 52467.0816 EELEC = -485345.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 183858.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318177.4961 EKtot = 78419.9498 EPtot = -396597.4459 BOND = 1342.8083 ANGLE = 3744.0144 DIHED = 5388.3484 1-4 NB = 1804.8843 1-4 EEL = 24396.8156 VDWAALS = 52634.2953 EELEC = -485908.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 183859.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318175.1884 EKtot = 77911.6165 EPtot = -396086.8049 BOND = 1394.4861 ANGLE = 3825.8521 DIHED = 5393.0492 1-4 NB = 1770.6018 1-4 EEL = 24338.2197 VDWAALS = 52320.4491 EELEC = -485129.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 183860.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318177.2612 EKtot = 78251.3366 EPtot = -396428.5978 BOND = 1367.4681 ANGLE = 3700.3000 DIHED = 5323.6864 1-4 NB = 1800.9953 1-4 EEL = 24453.5343 VDWAALS = 52659.9017 EELEC = -485734.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 183861.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318175.8871 EKtot = 78122.7716 EPtot = -396298.6587 BOND = 1386.9078 ANGLE = 3741.0285 DIHED = 5358.3902 1-4 NB = 1806.5693 1-4 EEL = 24343.4165 VDWAALS = 52654.0307 EELEC = -485589.0017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 183862.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318175.4578 EKtot = 78161.7345 EPtot = -396337.1923 BOND = 1396.9704 ANGLE = 3690.7639 DIHED = 5337.3549 1-4 NB = 1793.2575 1-4 EEL = 24397.9070 VDWAALS = 52701.7965 EELEC = -485655.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 183863.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318175.5865 EKtot = 78320.7768 EPtot = -396496.3633 BOND = 1444.1556 ANGLE = 3761.8358 DIHED = 5399.8754 1-4 NB = 1803.3278 1-4 EEL = 24364.1988 VDWAALS = 52060.4326 EELEC = -485330.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 183864.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318175.7206 EKtot = 78119.6890 EPtot = -396295.4096 BOND = 1428.5157 ANGLE = 3814.6717 DIHED = 5414.3042 1-4 NB = 1758.2305 1-4 EEL = 24264.9679 VDWAALS = 52412.2564 EELEC = -485388.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 183865.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318176.1420 EKtot = 78088.5106 EPtot = -396264.6526 BOND = 1358.3334 ANGLE = 3778.8319 DIHED = 5390.1759 1-4 NB = 1783.2661 1-4 EEL = 24387.0713 VDWAALS = 52553.9559 EELEC = -485516.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 183866.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318173.6125 EKtot = 77759.2628 EPtot = -395932.8753 BOND = 1424.6052 ANGLE = 3759.9456 DIHED = 5369.7394 1-4 NB = 1804.0566 1-4 EEL = 24390.3830 VDWAALS = 52580.7760 EELEC = -485262.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 183867.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318176.1604 EKtot = 78054.0006 EPtot = -396230.1610 BOND = 1389.9849 ANGLE = 3803.1958 DIHED = 5421.7087 1-4 NB = 1792.6458 1-4 EEL = 24375.9725 VDWAALS = 51992.6862 EELEC = -485006.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 183868.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318176.5603 EKtot = 78205.0193 EPtot = -396381.5795 BOND = 1386.7062 ANGLE = 3766.0946 DIHED = 5350.5159 1-4 NB = 1814.7622 1-4 EEL = 24433.1241 VDWAALS = 52835.9225 EELEC = -485968.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 183869.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318175.2226 EKtot = 77943.0997 EPtot = -396118.3223 BOND = 1342.4943 ANGLE = 3797.1779 DIHED = 5389.3410 1-4 NB = 1811.6283 1-4 EEL = 24403.2625 VDWAALS = 52708.7970 EELEC = -485571.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 183870.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318175.9113 EKtot = 78282.7558 EPtot = -396458.6670 BOND = 1399.8348 ANGLE = 3718.9127 DIHED = 5349.5306 1-4 NB = 1805.3442 1-4 EEL = 24351.5274 VDWAALS = 52531.3910 EELEC = -485615.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 183871.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318175.4294 EKtot = 77993.3426 EPtot = -396168.7720 BOND = 1423.9747 ANGLE = 3735.8556 DIHED = 5378.2145 1-4 NB = 1801.6010 1-4 EEL = 24359.5630 VDWAALS = 52630.9850 EELEC = -485498.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 183872.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -318176.8693 EKtot = 78633.2024 EPtot = -396810.0717 BOND = 1425.6901 ANGLE = 3756.4686 DIHED = 5362.7448 1-4 NB = 1757.4352 1-4 EEL = 24330.0154 VDWAALS = 52642.4037 EELEC = -486084.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 183873.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318175.7457 EKtot = 78227.8953 EPtot = -396403.6409 BOND = 1445.6303 ANGLE = 3785.7479 DIHED = 5389.5975 1-4 NB = 1772.3181 1-4 EEL = 24338.8979 VDWAALS = 52658.3824 EELEC = -485794.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 183874.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318174.2026 EKtot = 78165.3436 EPtot = -396339.5461 BOND = 1390.7991 ANGLE = 3761.0820 DIHED = 5369.0208 1-4 NB = 1778.7488 1-4 EEL = 24336.1152 VDWAALS = 52727.2484 EELEC = -485702.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 183875.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318173.3579 EKtot = 77853.7983 EPtot = -396027.1561 BOND = 1425.5953 ANGLE = 3749.7745 DIHED = 5357.2097 1-4 NB = 1794.0905 1-4 EEL = 24337.4762 VDWAALS = 52239.4306 EELEC = -484930.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 183876.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.9963 EKtot = 78128.1357 EPtot = -396303.1319 BOND = 1408.4141 ANGLE = 3726.0404 DIHED = 5351.1075 1-4 NB = 1782.9336 1-4 EEL = 24266.0757 VDWAALS = 52637.1788 EELEC = -485474.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 183877.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -318174.8536 EKtot = 77605.7949 EPtot = -395780.6485 BOND = 1385.3299 ANGLE = 3780.6853 DIHED = 5356.6330 1-4 NB = 1800.9216 1-4 EEL = 24299.1442 VDWAALS = 52296.4801 EELEC = -484699.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 183878.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318178.4317 EKtot = 78130.8010 EPtot = -396309.2327 BOND = 1360.2145 ANGLE = 3730.9223 DIHED = 5393.3564 1-4 NB = 1792.3046 1-4 EEL = 24392.0430 VDWAALS = 52596.0722 EELEC = -485574.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 183879.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -318176.8997 EKtot = 78591.5218 EPtot = -396768.4216 BOND = 1397.5260 ANGLE = 3722.4295 DIHED = 5379.6278 1-4 NB = 1778.6671 1-4 EEL = 24410.8867 VDWAALS = 52761.5767 EELEC = -486219.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 183880.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.9416 EKtot = 78018.6676 EPtot = -396193.6092 BOND = 1411.9743 ANGLE = 3686.3665 DIHED = 5377.8774 1-4 NB = 1796.4907 1-4 EEL = 24441.7484 VDWAALS = 52684.4686 EELEC = -485592.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 183881.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318177.4538 EKtot = 78212.4204 EPtot = -396389.8742 BOND = 1408.0060 ANGLE = 3682.0281 DIHED = 5369.6763 1-4 NB = 1821.3505 1-4 EEL = 24376.0714 VDWAALS = 52600.0075 EELEC = -485647.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 183882.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318174.3157 EKtot = 78152.6393 EPtot = -396326.9550 BOND = 1406.0859 ANGLE = 3747.9322 DIHED = 5340.0094 1-4 NB = 1779.5758 1-4 EEL = 24351.5889 VDWAALS = 52566.8601 EELEC = -485519.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 183883.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318175.9845 EKtot = 78164.8825 EPtot = -396340.8670 BOND = 1403.3743 ANGLE = 3714.6195 DIHED = 5348.0777 1-4 NB = 1796.9370 1-4 EEL = 24365.4038 VDWAALS = 52156.9940 EELEC = -485126.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 183884.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318176.7227 EKtot = 78305.1865 EPtot = -396481.9092 BOND = 1370.1088 ANGLE = 3678.3136 DIHED = 5359.6474 1-4 NB = 1812.1727 1-4 EEL = 24391.8281 VDWAALS = 52340.9585 EELEC = -485434.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 183885.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318176.6097 EKtot = 78107.6832 EPtot = -396284.2928 BOND = 1411.4549 ANGLE = 3627.0730 DIHED = 5331.6489 1-4 NB = 1775.4957 1-4 EEL = 24343.7710 VDWAALS = 52674.9888 EELEC = -485448.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 183886.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318177.6830 EKtot = 78378.6267 EPtot = -396556.3097 BOND = 1378.9435 ANGLE = 3666.4750 DIHED = 5373.0738 1-4 NB = 1775.6168 1-4 EEL = 24407.2369 VDWAALS = 52387.2637 EELEC = -485544.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 183887.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318176.2684 EKtot = 78019.1908 EPtot = -396195.4593 BOND = 1400.9353 ANGLE = 3684.4025 DIHED = 5375.5303 1-4 NB = 1772.8626 1-4 EEL = 24371.4265 VDWAALS = 52593.5314 EELEC = -485394.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 183888.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318175.8471 EKtot = 77687.5396 EPtot = -395863.3866 BOND = 1403.5204 ANGLE = 3741.1836 DIHED = 5367.1203 1-4 NB = 1804.3490 1-4 EEL = 24286.3120 VDWAALS = 51929.7856 EELEC = -484395.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 183889.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318175.2201 EKtot = 77944.9879 EPtot = -396120.2081 BOND = 1383.8056 ANGLE = 3793.7515 DIHED = 5364.4132 1-4 NB = 1812.6829 1-4 EEL = 24350.4250 VDWAALS = 52899.2971 EELEC = -485724.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 183890.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318176.7978 EKtot = 78235.5506 EPtot = -396412.3484 BOND = 1395.4144 ANGLE = 3781.5793 DIHED = 5348.7996 1-4 NB = 1811.8690 1-4 EEL = 24464.7930 VDWAALS = 52818.3644 EELEC = -486033.1681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 183891.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318175.8091 EKtot = 77709.4948 EPtot = -395885.3039 BOND = 1385.2695 ANGLE = 3670.0604 DIHED = 5351.1110 1-4 NB = 1786.0792 1-4 EEL = 24381.9208 VDWAALS = 51910.5399 EELEC = -484370.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 183892.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318176.1856 EKtot = 78041.3488 EPtot = -396217.5344 BOND = 1422.3807 ANGLE = 3712.6260 DIHED = 5348.1597 1-4 NB = 1793.6821 1-4 EEL = 24360.2931 VDWAALS = 52220.8980 EELEC = -485075.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 183893.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318176.6915 EKtot = 78101.0255 EPtot = -396277.7171 BOND = 1356.3752 ANGLE = 3706.5934 DIHED = 5370.4565 1-4 NB = 1817.6660 1-4 EEL = 24413.5949 VDWAALS = 52511.7812 EELEC = -485454.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 183894.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -318174.5762 EKtot = 77626.1601 EPtot = -395800.7363 BOND = 1438.9644 ANGLE = 3751.3386 DIHED = 5370.7822 1-4 NB = 1774.1107 1-4 EEL = 24330.9363 VDWAALS = 52266.8536 EELEC = -484733.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 183895.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318177.5804 EKtot = 78017.0931 EPtot = -396194.6735 BOND = 1372.5118 ANGLE = 3710.7539 DIHED = 5365.3533 1-4 NB = 1779.1409 1-4 EEL = 24379.9509 VDWAALS = 52423.9626 EELEC = -485226.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 183896.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318176.3819 EKtot = 78131.7445 EPtot = -396308.1263 BOND = 1444.2907 ANGLE = 3646.5204 DIHED = 5372.7702 1-4 NB = 1765.6931 1-4 EEL = 24389.8226 VDWAALS = 52251.5477 EELEC = -485178.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 183897.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318175.8809 EKtot = 78072.6576 EPtot = -396248.5386 BOND = 1368.9334 ANGLE = 3750.2866 DIHED = 5426.5464 1-4 NB = 1786.2824 1-4 EEL = 24413.7646 VDWAALS = 52720.3535 EELEC = -485714.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 183898.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318176.5994 EKtot = 77940.2371 EPtot = -396116.8366 BOND = 1408.9917 ANGLE = 3695.3196 DIHED = 5334.0813 1-4 NB = 1760.8663 1-4 EEL = 24374.7317 VDWAALS = 52848.2663 EELEC = -485539.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 183899.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318176.3814 EKtot = 78130.0146 EPtot = -396306.3960 BOND = 1405.8570 ANGLE = 3695.9450 DIHED = 5397.6620 1-4 NB = 1795.2900 1-4 EEL = 24403.4295 VDWAALS = 52960.0225 EELEC = -485964.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 183900.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318176.2413 EKtot = 78323.8417 EPtot = -396500.0829 BOND = 1454.6797 ANGLE = 3737.0716 DIHED = 5396.9253 1-4 NB = 1808.3123 1-4 EEL = 24349.0927 VDWAALS = 52511.7817 EELEC = -485757.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 183901.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318175.9763 EKtot = 78078.1689 EPtot = -396254.1452 BOND = 1355.6134 ANGLE = 3709.8739 DIHED = 5378.0794 1-4 NB = 1764.3296 1-4 EEL = 24298.1808 VDWAALS = 52394.6131 EELEC = -485154.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 183902.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318175.1939 EKtot = 78391.6884 EPtot = -396566.8823 BOND = 1367.9963 ANGLE = 3786.6419 DIHED = 5364.8333 1-4 NB = 1793.7877 1-4 EEL = 24360.8612 VDWAALS = 52685.7643 EELEC = -485926.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 183903.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318174.8461 EKtot = 77714.2544 EPtot = -395889.1005 BOND = 1373.7264 ANGLE = 3710.2547 DIHED = 5446.1528 1-4 NB = 1818.9493 1-4 EEL = 24408.5852 VDWAALS = 52254.0484 EELEC = -484900.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 183904.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318175.0408 EKtot = 77990.6740 EPtot = -396165.7148 BOND = 1390.6185 ANGLE = 3818.8422 DIHED = 5364.0989 1-4 NB = 1800.9874 1-4 EEL = 24418.9443 VDWAALS = 52229.4389 EELEC = -485188.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 183905.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318175.2556 EKtot = 77938.1537 EPtot = -396113.4093 BOND = 1406.1322 ANGLE = 3731.3547 DIHED = 5362.5098 1-4 NB = 1802.4754 1-4 EEL = 24409.1192 VDWAALS = 51980.0230 EELEC = -484805.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 183906.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318174.3277 EKtot = 78102.8078 EPtot = -396277.1354 BOND = 1413.8207 ANGLE = 3697.0290 DIHED = 5382.3984 1-4 NB = 1776.5259 1-4 EEL = 24316.7213 VDWAALS = 52420.7737 EELEC = -485284.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 183907.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318175.0547 EKtot = 78270.9522 EPtot = -396446.0070 BOND = 1349.1733 ANGLE = 3692.1983 DIHED = 5374.9855 1-4 NB = 1813.2550 1-4 EEL = 24425.4594 VDWAALS = 52615.6622 EELEC = -485716.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 183908.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318174.3073 EKtot = 78237.9296 EPtot = -396412.2368 BOND = 1397.4403 ANGLE = 3703.8803 DIHED = 5375.5773 1-4 NB = 1808.7123 1-4 EEL = 24372.2009 VDWAALS = 52575.8710 EELEC = -485645.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 183909.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318174.6179 EKtot = 77939.8114 EPtot = -396114.4293 BOND = 1380.8010 ANGLE = 3646.7076 DIHED = 5368.8470 1-4 NB = 1793.2074 1-4 EEL = 24450.6097 VDWAALS = 52325.6488 EELEC = -485080.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 183910.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318176.2129 EKtot = 78134.4684 EPtot = -396310.6814 BOND = 1356.9196 ANGLE = 3677.0613 DIHED = 5362.6736 1-4 NB = 1800.1435 1-4 EEL = 24389.0921 VDWAALS = 53075.4648 EELEC = -485972.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 183911.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318175.6196 EKtot = 78104.1178 EPtot = -396279.7375 BOND = 1400.8531 ANGLE = 3716.0800 DIHED = 5417.4426 1-4 NB = 1772.9398 1-4 EEL = 24356.5396 VDWAALS = 51989.2473 EELEC = -484932.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 183912.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318175.9720 EKtot = 78409.1287 EPtot = -396585.1007 BOND = 1399.6395 ANGLE = 3666.5963 DIHED = 5401.4916 1-4 NB = 1793.6187 1-4 EEL = 24367.8811 VDWAALS = 52780.7188 EELEC = -485995.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 183913.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318175.0439 EKtot = 77709.2088 EPtot = -395884.2527 BOND = 1405.4215 ANGLE = 3712.8923 DIHED = 5377.8635 1-4 NB = 1785.3443 1-4 EEL = 24272.8422 VDWAALS = 52521.1303 EELEC = -484959.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 183914.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318175.0742 EKtot = 77961.5499 EPtot = -396136.6241 BOND = 1349.1745 ANGLE = 3702.5161 DIHED = 5333.9021 1-4 NB = 1773.3015 1-4 EEL = 24342.6335 VDWAALS = 52451.2081 EELEC = -485089.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 183915.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318176.6589 EKtot = 77929.7708 EPtot = -396106.4297 BOND = 1350.4305 ANGLE = 3698.7221 DIHED = 5337.3556 1-4 NB = 1786.9511 1-4 EEL = 24377.0932 VDWAALS = 52520.9955 EELEC = -485177.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 183916.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318176.1380 EKtot = 78225.0266 EPtot = -396401.1646 BOND = 1434.3555 ANGLE = 3666.8180 DIHED = 5345.6652 1-4 NB = 1756.0071 1-4 EEL = 24397.8907 VDWAALS = 53059.4836 EELEC = -486061.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 183917.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318175.8153 EKtot = 78036.2183 EPtot = -396212.0336 BOND = 1340.9123 ANGLE = 3700.0152 DIHED = 5440.6898 1-4 NB = 1766.0524 1-4 EEL = 24359.4302 VDWAALS = 52763.0830 EELEC = -485582.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 183918.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318174.8467 EKtot = 77974.6639 EPtot = -396149.5105 BOND = 1391.7429 ANGLE = 3620.8955 DIHED = 5391.9056 1-4 NB = 1785.3607 1-4 EEL = 24367.3440 VDWAALS = 52695.5993 EELEC = -485402.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 183919.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318176.5252 EKtot = 77818.6812 EPtot = -395995.2064 BOND = 1413.3333 ANGLE = 3673.3767 DIHED = 5389.9697 1-4 NB = 1792.9458 1-4 EEL = 24301.4360 VDWAALS = 52281.2972 EELEC = -484847.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 183920.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318175.0383 EKtot = 78147.3637 EPtot = -396322.4019 BOND = 1417.9186 ANGLE = 3693.0980 DIHED = 5386.4224 1-4 NB = 1790.4637 1-4 EEL = 24310.8374 VDWAALS = 52750.6321 EELEC = -485671.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 183921.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318175.2410 EKtot = 77697.9483 EPtot = -395873.1893 BOND = 1382.4739 ANGLE = 3710.4882 DIHED = 5411.1359 1-4 NB = 1787.4226 1-4 EEL = 24364.6333 VDWAALS = 52216.4460 EELEC = -484745.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5860E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 183922.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318174.9711 EKtot = 77845.4498 EPtot = -396020.4209 BOND = 1313.4360 ANGLE = 3754.8644 DIHED = 5416.1349 1-4 NB = 1772.7391 1-4 EEL = 24286.2240 VDWAALS = 52044.9973 EELEC = -484608.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 183923.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318174.7065 EKtot = 77995.9796 EPtot = -396170.6861 BOND = 1381.3645 ANGLE = 3667.8052 DIHED = 5353.9303 1-4 NB = 1792.2321 1-4 EEL = 24319.2938 VDWAALS = 52661.0256 EELEC = -485346.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 183924.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318174.7505 EKtot = 78243.1836 EPtot = -396417.9342 BOND = 1382.9758 ANGLE = 3709.5528 DIHED = 5387.1901 1-4 NB = 1796.7866 1-4 EEL = 24350.5118 VDWAALS = 52410.6946 EELEC = -485455.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 183925.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318175.4922 EKtot = 77972.5258 EPtot = -396148.0180 BOND = 1383.0350 ANGLE = 3690.2128 DIHED = 5348.1377 1-4 NB = 1788.4192 1-4 EEL = 24355.6662 VDWAALS = 52478.3071 EELEC = -485191.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 183926.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318174.0469 EKtot = 77814.4911 EPtot = -395988.5380 BOND = 1415.1699 ANGLE = 3715.3717 DIHED = 5332.1529 1-4 NB = 1783.0399 1-4 EEL = 24295.2841 VDWAALS = 52186.7516 EELEC = -484716.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 183927.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318176.8721 EKtot = 78301.8115 EPtot = -396478.6836 BOND = 1413.7334 ANGLE = 3647.5158 DIHED = 5388.3009 1-4 NB = 1793.6597 1-4 EEL = 24269.3855 VDWAALS = 52634.1897 EELEC = -485625.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5860E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 183928.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318175.1460 EKtot = 77937.3887 EPtot = -396112.5347 BOND = 1395.0054 ANGLE = 3686.6619 DIHED = 5370.2165 1-4 NB = 1763.9602 1-4 EEL = 24265.7632 VDWAALS = 52721.2076 EELEC = -485315.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 183929.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318175.7226 EKtot = 78157.9126 EPtot = -396333.6352 BOND = 1401.6985 ANGLE = 3673.7876 DIHED = 5386.1529 1-4 NB = 1770.8708 1-4 EEL = 24372.8228 VDWAALS = 52462.7342 EELEC = -485401.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 183930.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318176.5723 EKtot = 78155.4726 EPtot = -396332.0450 BOND = 1403.4595 ANGLE = 3650.5588 DIHED = 5359.9373 1-4 NB = 1753.6301 1-4 EEL = 24309.0855 VDWAALS = 52034.9423 EELEC = -484843.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 183931.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318175.2678 EKtot = 78086.2751 EPtot = -396261.5429 BOND = 1368.0512 ANGLE = 3735.0859 DIHED = 5377.4035 1-4 NB = 1778.0217 1-4 EEL = 24299.8393 VDWAALS = 51918.3845 EELEC = -484738.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 183932.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318176.1396 EKtot = 78123.3393 EPtot = -396299.4789 BOND = 1368.5092 ANGLE = 3658.8173 DIHED = 5359.1679 1-4 NB = 1791.4581 1-4 EEL = 24348.8202 VDWAALS = 52739.6214 EELEC = -485565.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 183933.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318175.3140 EKtot = 77753.0082 EPtot = -395928.3222 BOND = 1443.7719 ANGLE = 3722.9011 DIHED = 5385.8115 1-4 NB = 1765.9064 1-4 EEL = 24287.9251 VDWAALS = 51990.4388 EELEC = -484525.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 183934.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318176.3682 EKtot = 78232.5145 EPtot = -396408.8827 BOND = 1471.4265 ANGLE = 3743.3674 DIHED = 5349.0426 1-4 NB = 1770.8819 1-4 EEL = 24313.8048 VDWAALS = 52493.6822 EELEC = -485551.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 183935.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318175.9530 EKtot = 78125.3124 EPtot = -396301.2655 BOND = 1422.3965 ANGLE = 3712.3819 DIHED = 5360.3635 1-4 NB = 1790.1518 1-4 EEL = 24301.7840 VDWAALS = 52099.6004 EELEC = -484987.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 183936.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318176.5416 EKtot = 78099.4428 EPtot = -396275.9844 BOND = 1427.6579 ANGLE = 3712.5332 DIHED = 5356.5818 1-4 NB = 1802.4813 1-4 EEL = 24305.2643 VDWAALS = 52795.2088 EELEC = -485675.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 183937.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318176.6505 EKtot = 77982.0798 EPtot = -396158.7303 BOND = 1362.8456 ANGLE = 3684.6062 DIHED = 5424.6924 1-4 NB = 1794.6682 1-4 EEL = 24354.5378 VDWAALS = 52384.9649 EELEC = -485165.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 183938.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318177.6565 EKtot = 78112.1911 EPtot = -396289.8476 BOND = 1320.9374 ANGLE = 3778.8819 DIHED = 5409.0262 1-4 NB = 1798.5813 1-4 EEL = 24341.8559 VDWAALS = 52544.6152 EELEC = -485483.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 183939.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318176.6099 EKtot = 78224.7485 EPtot = -396401.3584 BOND = 1444.6432 ANGLE = 3744.8529 DIHED = 5371.5835 1-4 NB = 1742.2535 1-4 EEL = 24264.9223 VDWAALS = 52362.1732 EELEC = -485331.7871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 183940.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318176.8425 EKtot = 77989.8579 EPtot = -396166.7004 BOND = 1402.5747 ANGLE = 3690.0987 DIHED = 5409.7938 1-4 NB = 1790.2936 1-4 EEL = 24294.9660 VDWAALS = 52319.2361 EELEC = -485073.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 183941.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318175.6055 EKtot = 78321.9956 EPtot = -396497.6011 BOND = 1357.6604 ANGLE = 3686.5377 DIHED = 5369.7184 1-4 NB = 1796.9770 1-4 EEL = 24377.1776 VDWAALS = 52662.9118 EELEC = -485748.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 183942.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318175.4344 EKtot = 78102.4732 EPtot = -396277.9076 BOND = 1384.6766 ANGLE = 3725.8515 DIHED = 5354.0924 1-4 NB = 1768.4744 1-4 EEL = 24274.0798 VDWAALS = 52493.1378 EELEC = -485278.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 183943.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318176.3592 EKtot = 78175.3172 EPtot = -396351.6764 BOND = 1379.5994 ANGLE = 3739.0181 DIHED = 5398.9518 1-4 NB = 1742.6782 1-4 EEL = 24275.8035 VDWAALS = 52449.2306 EELEC = -485336.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 183944.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318175.1275 EKtot = 78051.3943 EPtot = -396226.5218 BOND = 1391.6398 ANGLE = 3753.3817 DIHED = 5421.9285 1-4 NB = 1784.9874 1-4 EEL = 24273.0820 VDWAALS = 52459.1327 EELEC = -485310.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 183945.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318175.6541 EKtot = 78022.7305 EPtot = -396198.3846 BOND = 1403.0872 ANGLE = 3722.7147 DIHED = 5340.0535 1-4 NB = 1837.7406 1-4 EEL = 24391.8901 VDWAALS = 52139.8827 EELEC = -485033.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 183946.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318174.4931 EKtot = 77941.6958 EPtot = -396116.1889 BOND = 1425.9799 ANGLE = 3751.5113 DIHED = 5334.4215 1-4 NB = 1790.1046 1-4 EEL = 24371.7811 VDWAALS = 52290.8098 EELEC = -485080.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 183947.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318176.2213 EKtot = 78077.8452 EPtot = -396254.0665 BOND = 1410.4389 ANGLE = 3790.3961 DIHED = 5348.5989 1-4 NB = 1779.2760 1-4 EEL = 24312.8792 VDWAALS = 52262.6944 EELEC = -485158.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 183948.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318176.0024 EKtot = 78239.8900 EPtot = -396415.8924 BOND = 1385.6193 ANGLE = 3777.4941 DIHED = 5376.8909 1-4 NB = 1799.0945 1-4 EEL = 24359.3044 VDWAALS = 52311.9733 EELEC = -485426.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 183949.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318175.2084 EKtot = 78428.3901 EPtot = -396603.5985 BOND = 1457.8486 ANGLE = 3741.8868 DIHED = 5365.6262 1-4 NB = 1777.2697 1-4 EEL = 24334.3365 VDWAALS = 52592.9473 EELEC = -485873.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 183950.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318176.2059 EKtot = 78272.8511 EPtot = -396449.0570 BOND = 1440.3732 ANGLE = 3664.4223 DIHED = 5335.6377 1-4 NB = 1758.3747 1-4 EEL = 24320.8967 VDWAALS = 52825.4185 EELEC = -485794.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 183951.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318176.0269 EKtot = 78003.1577 EPtot = -396179.1846 BOND = 1375.5783 ANGLE = 3742.2203 DIHED = 5353.7433 1-4 NB = 1769.8984 1-4 EEL = 24334.1146 VDWAALS = 52403.9248 EELEC = -485158.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 183952.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318175.4031 EKtot = 77818.3455 EPtot = -395993.7486 BOND = 1346.4566 ANGLE = 3726.0900 DIHED = 5428.7665 1-4 NB = 1798.0193 1-4 EEL = 24342.2312 VDWAALS = 52234.7815 EELEC = -484870.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 183953.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318175.9129 EKtot = 78076.5819 EPtot = -396252.4947 BOND = 1382.2883 ANGLE = 3655.9096 DIHED = 5372.4906 1-4 NB = 1815.6917 1-4 EEL = 24319.3938 VDWAALS = 52584.9846 EELEC = -485383.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 183954.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318175.9110 EKtot = 78035.7194 EPtot = -396211.6304 BOND = 1347.8861 ANGLE = 3685.0803 DIHED = 5406.1579 1-4 NB = 1790.4954 1-4 EEL = 24262.1987 VDWAALS = 52444.2727 EELEC = -485147.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 183955.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318175.0268 EKtot = 77780.7063 EPtot = -395955.7331 BOND = 1352.0824 ANGLE = 3698.5196 DIHED = 5384.4739 1-4 NB = 1789.6221 1-4 EEL = 24300.7817 VDWAALS = 52629.9142 EELEC = -485111.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 183956.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318175.1770 EKtot = 78201.0189 EPtot = -396376.1959 BOND = 1365.7888 ANGLE = 3687.0362 DIHED = 5422.8843 1-4 NB = 1786.9238 1-4 EEL = 24391.2522 VDWAALS = 52284.7608 EELEC = -485314.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 183957.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318174.7292 EKtot = 78096.3326 EPtot = -396271.0618 BOND = 1348.8062 ANGLE = 3687.3336 DIHED = 5347.8063 1-4 NB = 1782.6122 1-4 EEL = 24292.8150 VDWAALS = 52035.3604 EELEC = -484765.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 183958.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.6222 EKtot = 77978.9292 EPtot = -396151.5515 BOND = 1426.2896 ANGLE = 3747.9485 DIHED = 5348.2716 1-4 NB = 1801.9624 1-4 EEL = 24331.1065 VDWAALS = 52305.9172 EELEC = -485113.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 183959.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318174.7015 EKtot = 78061.9523 EPtot = -396236.6538 BOND = 1396.2769 ANGLE = 3718.2093 DIHED = 5378.7661 1-4 NB = 1774.3772 1-4 EEL = 24339.3535 VDWAALS = 52174.7884 EELEC = -485018.4252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 183960.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318174.8167 EKtot = 78142.2029 EPtot = -396317.0196 BOND = 1348.1928 ANGLE = 3738.1544 DIHED = 5373.5438 1-4 NB = 1800.3196 1-4 EEL = 24387.3204 VDWAALS = 52107.9031 EELEC = -485072.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 183961.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318173.9486 EKtot = 77942.3528 EPtot = -396116.3014 BOND = 1409.8719 ANGLE = 3761.3245 DIHED = 5346.2359 1-4 NB = 1778.2826 1-4 EEL = 24343.3758 VDWAALS = 52497.2049 EELEC = -485252.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 183962.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318175.0571 EKtot = 78152.4467 EPtot = -396327.5038 BOND = 1377.7620 ANGLE = 3697.4861 DIHED = 5391.4551 1-4 NB = 1809.0158 1-4 EEL = 24281.8941 VDWAALS = 53012.1210 EELEC = -485897.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 183963.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318174.7681 EKtot = 78112.3637 EPtot = -396287.1317 BOND = 1417.5601 ANGLE = 3758.4896 DIHED = 5368.0596 1-4 NB = 1751.3541 1-4 EEL = 24319.8048 VDWAALS = 52584.8751 EELEC = -485487.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 183964.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318174.2940 EKtot = 77787.5817 EPtot = -395961.8757 BOND = 1457.1095 ANGLE = 3721.2944 DIHED = 5389.4422 1-4 NB = 1747.6774 1-4 EEL = 24315.2195 VDWAALS = 52256.7715 EELEC = -484849.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 183965.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318174.4398 EKtot = 78132.3577 EPtot = -396306.7975 BOND = 1364.8475 ANGLE = 3808.2639 DIHED = 5401.7622 1-4 NB = 1819.9632 1-4 EEL = 24335.2715 VDWAALS = 52497.4005 EELEC = -485534.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 183966.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318175.1346 EKtot = 78062.9494 EPtot = -396238.0840 BOND = 1449.4205 ANGLE = 3773.9408 DIHED = 5349.9158 1-4 NB = 1775.4715 1-4 EEL = 24298.3011 VDWAALS = 52436.4081 EELEC = -485321.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 183967.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318175.4271 EKtot = 77959.3268 EPtot = -396134.7539 BOND = 1357.7755 ANGLE = 3750.0190 DIHED = 5385.2264 1-4 NB = 1786.1541 1-4 EEL = 24375.4689 VDWAALS = 53291.1717 EELEC = -486080.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 183968.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318176.4681 EKtot = 78234.0423 EPtot = -396410.5104 BOND = 1395.0475 ANGLE = 3727.8237 DIHED = 5390.1890 1-4 NB = 1769.7228 1-4 EEL = 24289.7954 VDWAALS = 52005.7724 EELEC = -484988.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 183969.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318176.5471 EKtot = 77822.9795 EPtot = -395999.5266 BOND = 1377.9282 ANGLE = 3729.8905 DIHED = 5353.0007 1-4 NB = 1817.6614 1-4 EEL = 24346.2028 VDWAALS = 52723.9556 EELEC = -485348.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 183970.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318176.8924 EKtot = 78288.3456 EPtot = -396465.2380 BOND = 1415.2595 ANGLE = 3621.9382 DIHED = 5419.0145 1-4 NB = 1790.2904 1-4 EEL = 24328.3071 VDWAALS = 52520.9875 EELEC = -485561.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 183971.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318176.2301 EKtot = 78057.2213 EPtot = -396233.4514 BOND = 1391.9326 ANGLE = 3766.7535 DIHED = 5399.2352 1-4 NB = 1791.3858 1-4 EEL = 24340.2532 VDWAALS = 51962.9780 EELEC = -484885.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 183972.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318175.5461 EKtot = 78031.6716 EPtot = -396207.2177 BOND = 1340.1788 ANGLE = 3769.2727 DIHED = 5402.4487 1-4 NB = 1803.4731 1-4 EEL = 24337.2588 VDWAALS = 52593.1689 EELEC = -485453.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 183973.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318175.7847 EKtot = 78097.7304 EPtot = -396273.5151 BOND = 1428.3305 ANGLE = 3716.8326 DIHED = 5404.4099 1-4 NB = 1783.7144 1-4 EEL = 24257.5057 VDWAALS = 52938.3568 EELEC = -485802.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 183974.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318175.5639 EKtot = 77803.8133 EPtot = -395979.3772 BOND = 1426.9391 ANGLE = 3740.8943 DIHED = 5355.8621 1-4 NB = 1799.3398 1-4 EEL = 24368.5456 VDWAALS = 52555.0514 EELEC = -485226.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 183975.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318175.1421 EKtot = 77938.0317 EPtot = -396113.1738 BOND = 1363.7856 ANGLE = 3854.0460 DIHED = 5369.8550 1-4 NB = 1807.0375 1-4 EEL = 24377.4603 VDWAALS = 52179.3671 EELEC = -485064.7253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 183976.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318177.5976 EKtot = 78300.5771 EPtot = -396478.1747 BOND = 1383.8161 ANGLE = 3753.6331 DIHED = 5424.5751 1-4 NB = 1762.5188 1-4 EEL = 24350.7566 VDWAALS = 52555.8146 EELEC = -485709.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 183977.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318175.2079 EKtot = 77916.8024 EPtot = -396092.0103 BOND = 1425.4716 ANGLE = 3770.2018 DIHED = 5374.1002 1-4 NB = 1795.8164 1-4 EEL = 24352.4650 VDWAALS = 53023.3848 EELEC = -485833.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 183978.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318174.5856 EKtot = 77681.7471 EPtot = -395856.3327 BOND = 1385.6265 ANGLE = 3721.6732 DIHED = 5345.2492 1-4 NB = 1811.7818 1-4 EEL = 24379.0949 VDWAALS = 52319.8548 EELEC = -484819.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 183979.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318173.5407 EKtot = 77981.3676 EPtot = -396154.9083 BOND = 1378.1077 ANGLE = 3791.8096 DIHED = 5365.8835 1-4 NB = 1773.2066 1-4 EEL = 24294.6730 VDWAALS = 52415.8842 EELEC = -485174.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 183980.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318175.6822 EKtot = 78091.3052 EPtot = -396266.9874 BOND = 1389.5450 ANGLE = 3708.8349 DIHED = 5347.9747 1-4 NB = 1774.7415 1-4 EEL = 24326.0828 VDWAALS = 52501.9633 EELEC = -485316.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 183981.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318176.1278 EKtot = 78249.5934 EPtot = -396425.7213 BOND = 1432.0937 ANGLE = 3710.5557 DIHED = 5346.7873 1-4 NB = 1768.6826 1-4 EEL = 24268.7316 VDWAALS = 52744.0252 EELEC = -485696.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 183982.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318176.1434 EKtot = 77910.6763 EPtot = -396086.8197 BOND = 1389.8798 ANGLE = 3701.0434 DIHED = 5388.1419 1-4 NB = 1779.7354 1-4 EEL = 24337.0729 VDWAALS = 51813.5577 EELEC = -484496.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 183983.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318175.6390 EKtot = 78038.0151 EPtot = -396213.6541 BOND = 1411.2556 ANGLE = 3731.5560 DIHED = 5407.0808 1-4 NB = 1826.1828 1-4 EEL = 24358.5018 VDWAALS = 52109.7124 EELEC = -485057.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 183984.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318175.6419 EKtot = 78091.9300 EPtot = -396267.5719 BOND = 1402.9685 ANGLE = 3803.3669 DIHED = 5382.3078 1-4 NB = 1775.4411 1-4 EEL = 24319.5328 VDWAALS = 52527.5277 EELEC = -485478.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 183985.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318175.5258 EKtot = 78009.3450 EPtot = -396184.8708 BOND = 1395.0047 ANGLE = 3885.6563 DIHED = 5387.4996 1-4 NB = 1756.7388 1-4 EEL = 24301.0670 VDWAALS = 52444.2768 EELEC = -485355.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 183986.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318176.3960 EKtot = 78089.5091 EPtot = -396265.9051 BOND = 1389.2074 ANGLE = 3676.6445 DIHED = 5396.4835 1-4 NB = 1814.3378 1-4 EEL = 24344.6865 VDWAALS = 52172.3080 EELEC = -485059.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 183987.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318176.7856 EKtot = 78201.3039 EPtot = -396378.0895 BOND = 1372.1303 ANGLE = 3749.6756 DIHED = 5372.5344 1-4 NB = 1838.9568 1-4 EEL = 24381.2912 VDWAALS = 52892.0517 EELEC = -485984.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 183988.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318176.8863 EKtot = 78050.0237 EPtot = -396226.9100 BOND = 1415.7729 ANGLE = 3729.8669 DIHED = 5423.8651 1-4 NB = 1795.3036 1-4 EEL = 24316.5361 VDWAALS = 52482.5361 EELEC = -485390.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 183989.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -318176.4431 EKtot = 78610.3201 EPtot = -396786.7632 BOND = 1416.3827 ANGLE = 3768.8351 DIHED = 5403.8800 1-4 NB = 1770.4693 1-4 EEL = 24357.8594 VDWAALS = 52349.6887 EELEC = -485853.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 183990.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318175.2541 EKtot = 78085.9794 EPtot = -396261.2335 BOND = 1424.8322 ANGLE = 3725.8637 DIHED = 5390.2516 1-4 NB = 1800.6043 1-4 EEL = 24323.2766 VDWAALS = 52472.8953 EELEC = -485398.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 183991.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318175.0902 EKtot = 78121.9544 EPtot = -396297.0446 BOND = 1455.4135 ANGLE = 3677.2773 DIHED = 5415.1244 1-4 NB = 1773.1283 1-4 EEL = 24266.5873 VDWAALS = 52289.9536 EELEC = -485174.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 183992.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318175.3562 EKtot = 78185.0622 EPtot = -396360.4184 BOND = 1399.3283 ANGLE = 3762.1292 DIHED = 5398.9318 1-4 NB = 1778.8884 1-4 EEL = 24340.8687 VDWAALS = 52220.2998 EELEC = -485260.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 183993.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318175.2738 EKtot = 77930.9006 EPtot = -396106.1744 BOND = 1392.2565 ANGLE = 3701.1258 DIHED = 5373.8139 1-4 NB = 1773.8087 1-4 EEL = 24286.2185 VDWAALS = 52659.6405 EELEC = -485293.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 183994.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318175.8994 EKtot = 78157.4391 EPtot = -396333.3384 BOND = 1461.5162 ANGLE = 3751.5469 DIHED = 5371.9715 1-4 NB = 1793.6501 1-4 EEL = 24317.1502 VDWAALS = 52623.2531 EELEC = -485652.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 183995.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318176.4334 EKtot = 78124.7585 EPtot = -396301.1919 BOND = 1438.1624 ANGLE = 3696.5159 DIHED = 5445.3828 1-4 NB = 1812.3045 1-4 EEL = 24272.9937 VDWAALS = 53193.4089 EELEC = -486159.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 183996.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318177.8365 EKtot = 78201.9027 EPtot = -396379.7392 BOND = 1446.9144 ANGLE = 3678.9380 DIHED = 5422.2006 1-4 NB = 1790.1051 1-4 EEL = 24287.2702 VDWAALS = 52719.9262 EELEC = -485725.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 183997.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318176.2803 EKtot = 78010.5873 EPtot = -396186.8676 BOND = 1374.7823 ANGLE = 3704.7689 DIHED = 5426.7031 1-4 NB = 1811.2001 1-4 EEL = 24317.8923 VDWAALS = 52352.0985 EELEC = -485174.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 183998.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318175.6151 EKtot = 78205.0020 EPtot = -396380.6171 BOND = 1386.1021 ANGLE = 3759.2622 DIHED = 5407.2205 1-4 NB = 1758.5866 1-4 EEL = 24262.8636 VDWAALS = 52497.6985 EELEC = -485452.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 183999.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318175.8033 EKtot = 77925.5417 EPtot = -396101.3451 BOND = 1439.5008 ANGLE = 3765.3077 DIHED = 5335.5553 1-4 NB = 1808.5167 1-4 EEL = 24314.3702 VDWAALS = 52500.9204 EELEC = -485265.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 184000.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.6837 EKtot = 78027.0621 EPtot = -396201.7457 BOND = 1430.0527 ANGLE = 3833.3213 DIHED = 5402.2488 1-4 NB = 1765.7420 1-4 EEL = 24368.3785 VDWAALS = 52281.6657 EELEC = -485283.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 184001.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318176.3131 EKtot = 78341.2911 EPtot = -396517.6043 BOND = 1399.1817 ANGLE = 3721.4968 DIHED = 5398.2261 1-4 NB = 1802.7135 1-4 EEL = 24358.3945 VDWAALS = 52441.2733 EELEC = -485638.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 184002.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318176.3055 EKtot = 77872.0078 EPtot = -396048.3133 BOND = 1406.1576 ANGLE = 3729.0082 DIHED = 5406.7619 1-4 NB = 1783.3640 1-4 EEL = 24327.2505 VDWAALS = 52094.5269 EELEC = -484795.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 184003.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318175.2914 EKtot = 78021.8259 EPtot = -396197.1173 BOND = 1442.0492 ANGLE = 3735.4057 DIHED = 5379.0035 1-4 NB = 1806.9461 1-4 EEL = 24320.7639 VDWAALS = 52624.8945 EELEC = -485506.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 184004.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318176.4727 EKtot = 78029.7238 EPtot = -396206.1965 BOND = 1392.0335 ANGLE = 3771.2528 DIHED = 5378.6545 1-4 NB = 1780.1652 1-4 EEL = 24365.6858 VDWAALS = 52150.2504 EELEC = -485044.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 184005.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318176.2826 EKtot = 78027.8287 EPtot = -396204.1113 BOND = 1415.3417 ANGLE = 3685.7704 DIHED = 5374.5568 1-4 NB = 1772.2308 1-4 EEL = 24315.5350 VDWAALS = 52840.2172 EELEC = -485607.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 184006.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318175.9125 EKtot = 78465.4981 EPtot = -396641.4106 BOND = 1431.4298 ANGLE = 3786.4915 DIHED = 5400.8281 1-4 NB = 1777.7338 1-4 EEL = 24333.6388 VDWAALS = 52074.1947 EELEC = -485445.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 184007.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318176.6392 EKtot = 78287.4399 EPtot = -396464.0791 BOND = 1400.4872 ANGLE = 3728.5691 DIHED = 5389.9439 1-4 NB = 1786.0862 1-4 EEL = 24365.0711 VDWAALS = 52201.6755 EELEC = -485335.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 184008.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318175.5840 EKtot = 77854.5091 EPtot = -396030.0932 BOND = 1410.9108 ANGLE = 3795.4350 DIHED = 5402.8502 1-4 NB = 1806.3994 1-4 EEL = 24325.5538 VDWAALS = 51941.7618 EELEC = -484713.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 184009.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318175.1855 EKtot = 77699.3745 EPtot = -395874.5600 BOND = 1400.6193 ANGLE = 3786.0518 DIHED = 5371.9045 1-4 NB = 1791.6174 1-4 EEL = 24330.6629 VDWAALS = 52243.5944 EELEC = -484799.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 184010.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318176.5350 EKtot = 78440.3896 EPtot = -396616.9246 BOND = 1375.9989 ANGLE = 3810.4822 DIHED = 5368.1416 1-4 NB = 1781.4119 1-4 EEL = 24354.8199 VDWAALS = 53090.9723 EELEC = -486398.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 184011.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318176.2590 EKtot = 78417.0909 EPtot = -396593.3499 BOND = 1382.9615 ANGLE = 3759.6510 DIHED = 5378.6544 1-4 NB = 1785.8089 1-4 EEL = 24344.9998 VDWAALS = 52313.1238 EELEC = -485558.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 184012.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318175.9054 EKtot = 78168.5512 EPtot = -396344.4565 BOND = 1441.9792 ANGLE = 3740.8476 DIHED = 5400.5035 1-4 NB = 1785.9371 1-4 EEL = 24295.0530 VDWAALS = 52477.0661 EELEC = -485485.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 184013.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318177.1290 EKtot = 78393.7422 EPtot = -396570.8712 BOND = 1390.4581 ANGLE = 3736.6224 DIHED = 5370.1182 1-4 NB = 1775.1409 1-4 EEL = 24321.7494 VDWAALS = 52833.6490 EELEC = -485998.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 184014.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318173.7630 EKtot = 78118.7898 EPtot = -396292.5527 BOND = 1426.8388 ANGLE = 3733.1241 DIHED = 5367.0011 1-4 NB = 1745.3527 1-4 EEL = 24370.9272 VDWAALS = 52126.7763 EELEC = -485062.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 184015.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318175.0673 EKtot = 77813.8282 EPtot = -395988.8955 BOND = 1441.4173 ANGLE = 3710.0102 DIHED = 5396.8554 1-4 NB = 1798.0204 1-4 EEL = 24273.4332 VDWAALS = 51817.7093 EELEC = -484426.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 184016.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318175.2985 EKtot = 77841.7619 EPtot = -396017.0604 BOND = 1431.3429 ANGLE = 3750.5745 DIHED = 5398.1712 1-4 NB = 1797.0410 1-4 EEL = 24346.9981 VDWAALS = 52562.2828 EELEC = -485303.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 184017.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318174.7913 EKtot = 77907.2672 EPtot = -396082.0584 BOND = 1443.4469 ANGLE = 3663.0306 DIHED = 5404.0833 1-4 NB = 1821.6236 1-4 EEL = 24393.1680 VDWAALS = 52027.9976 EELEC = -484835.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 184018.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318176.5790 EKtot = 77909.1346 EPtot = -396085.7136 BOND = 1380.3418 ANGLE = 3721.7580 DIHED = 5396.2717 1-4 NB = 1790.6903 1-4 EEL = 24336.9227 VDWAALS = 52247.2494 EELEC = -484958.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 184019.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318175.5066 EKtot = 78174.2455 EPtot = -396349.7522 BOND = 1388.3483 ANGLE = 3731.4406 DIHED = 5398.9709 1-4 NB = 1801.3291 1-4 EEL = 24336.4608 VDWAALS = 52777.9647 EELEC = -485784.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 184020.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318175.0419 EKtot = 77914.1583 EPtot = -396089.2002 BOND = 1397.9472 ANGLE = 3746.4871 DIHED = 5413.9978 1-4 NB = 1760.7944 1-4 EEL = 24257.4365 VDWAALS = 52052.8710 EELEC = -484718.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 184021.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318176.2962 EKtot = 78068.9231 EPtot = -396245.2193 BOND = 1345.7198 ANGLE = 3802.5231 DIHED = 5416.8436 1-4 NB = 1802.1022 1-4 EEL = 24343.4802 VDWAALS = 52530.3560 EELEC = -485486.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 184022.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318177.7070 EKtot = 78295.8990 EPtot = -396473.6060 BOND = 1394.2369 ANGLE = 3728.0793 DIHED = 5397.9986 1-4 NB = 1798.9354 1-4 EEL = 24354.5910 VDWAALS = 51833.1664 EELEC = -484980.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 184023.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318176.0325 EKtot = 78064.4994 EPtot = -396240.5319 BOND = 1471.3363 ANGLE = 3755.3754 DIHED = 5321.5229 1-4 NB = 1792.1406 1-4 EEL = 24320.2116 VDWAALS = 52443.8884 EELEC = -485345.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 184024.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318175.4656 EKtot = 78004.5105 EPtot = -396179.9761 BOND = 1440.5589 ANGLE = 3774.9368 DIHED = 5416.8885 1-4 NB = 1777.9576 1-4 EEL = 24257.9134 VDWAALS = 51979.4138 EELEC = -484827.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 184025.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318177.4344 EKtot = 78220.8295 EPtot = -396398.2639 BOND = 1363.9378 ANGLE = 3722.4263 DIHED = 5337.0822 1-4 NB = 1811.9651 1-4 EEL = 24366.5601 VDWAALS = 52614.2544 EELEC = -485614.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 184026.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318177.0513 EKtot = 78423.8478 EPtot = -396600.8991 BOND = 1349.4485 ANGLE = 3790.6893 DIHED = 5402.7114 1-4 NB = 1816.9749 1-4 EEL = 24336.4351 VDWAALS = 51995.4773 EELEC = -485292.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 184027.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.7977 EKtot = 78041.9980 EPtot = -396215.7958 BOND = 1393.2765 ANGLE = 3771.7676 DIHED = 5341.3590 1-4 NB = 1789.7540 1-4 EEL = 24314.7959 VDWAALS = 52211.8025 EELEC = -485038.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 184028.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318174.6717 EKtot = 77913.5877 EPtot = -396088.2594 BOND = 1386.8779 ANGLE = 3730.7810 DIHED = 5399.1218 1-4 NB = 1792.6626 1-4 EEL = 24297.4608 VDWAALS = 52815.0658 EELEC = -485510.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 184029.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318176.4178 EKtot = 78133.6343 EPtot = -396310.0520 BOND = 1409.1363 ANGLE = 3807.3369 DIHED = 5400.4512 1-4 NB = 1752.3739 1-4 EEL = 24284.9852 VDWAALS = 52425.2603 EELEC = -485389.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 184030.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318175.4389 EKtot = 78235.7682 EPtot = -396411.2071 BOND = 1391.9133 ANGLE = 3718.5702 DIHED = 5370.0369 1-4 NB = 1793.3214 1-4 EEL = 24320.9471 VDWAALS = 52610.9783 EELEC = -485616.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 184031.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318175.5440 EKtot = 78312.5605 EPtot = -396488.1044 BOND = 1410.5320 ANGLE = 3709.9865 DIHED = 5412.3906 1-4 NB = 1771.3304 1-4 EEL = 24341.1671 VDWAALS = 52987.2908 EELEC = -486120.8019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 184032.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.0866 EKtot = 78077.7644 EPtot = -396251.8510 BOND = 1370.3451 ANGLE = 3720.1468 DIHED = 5394.2556 1-4 NB = 1802.5478 1-4 EEL = 24316.5711 VDWAALS = 52392.7261 EELEC = -485248.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 184033.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318176.1659 EKtot = 78354.0315 EPtot = -396530.1974 BOND = 1402.3023 ANGLE = 3755.5367 DIHED = 5375.7290 1-4 NB = 1799.2538 1-4 EEL = 24340.0788 VDWAALS = 52545.4524 EELEC = -485748.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 184034.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318176.1889 EKtot = 77766.3620 EPtot = -395942.5509 BOND = 1404.2119 ANGLE = 3770.8390 DIHED = 5378.8445 1-4 NB = 1777.5667 1-4 EEL = 24258.9916 VDWAALS = 52563.8718 EELEC = -485096.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 184035.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318176.5676 EKtot = 78277.5423 EPtot = -396454.1099 BOND = 1380.0867 ANGLE = 3720.3245 DIHED = 5364.1768 1-4 NB = 1795.1264 1-4 EEL = 24335.3147 VDWAALS = 52723.3757 EELEC = -485772.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 184036.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318173.7059 EKtot = 78000.9162 EPtot = -396174.6220 BOND = 1405.3063 ANGLE = 3695.6726 DIHED = 5362.7713 1-4 NB = 1815.7681 1-4 EEL = 24340.3455 VDWAALS = 52525.8133 EELEC = -485320.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 184037.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318175.8453 EKtot = 78215.9880 EPtot = -396391.8332 BOND = 1380.9363 ANGLE = 3739.3003 DIHED = 5377.5129 1-4 NB = 1776.2745 1-4 EEL = 24343.2273 VDWAALS = 52246.8080 EELEC = -485255.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 184038.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318176.7581 EKtot = 77833.5143 EPtot = -396010.2725 BOND = 1355.6843 ANGLE = 3769.0452 DIHED = 5351.1434 1-4 NB = 1800.9591 1-4 EEL = 24322.0571 VDWAALS = 52152.3384 EELEC = -484761.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 184039.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318175.0782 EKtot = 78529.0433 EPtot = -396704.1215 BOND = 1343.2940 ANGLE = 3756.5925 DIHED = 5365.4062 1-4 NB = 1749.7233 1-4 EEL = 24307.1154 VDWAALS = 52959.5938 EELEC = -486185.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 184040.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318176.2518 EKtot = 77916.4697 EPtot = -396092.7215 BOND = 1366.1568 ANGLE = 3596.8012 DIHED = 5382.5268 1-4 NB = 1795.5154 1-4 EEL = 24363.2387 VDWAALS = 52644.6019 EELEC = -485241.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 184041.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318177.7682 EKtot = 78339.4650 EPtot = -396517.2332 BOND = 1401.3689 ANGLE = 3667.9071 DIHED = 5342.4176 1-4 NB = 1803.0860 1-4 EEL = 24338.1873 VDWAALS = 53100.2408 EELEC = -486170.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 184042.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318177.7454 EKtot = 78312.5838 EPtot = -396490.3292 BOND = 1331.6421 ANGLE = 3692.2600 DIHED = 5461.0410 1-4 NB = 1793.6513 1-4 EEL = 24280.0252 VDWAALS = 52464.1587 EELEC = -485513.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 184043.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318177.7152 EKtot = 78085.4068 EPtot = -396263.1219 BOND = 1373.2547 ANGLE = 3714.1765 DIHED = 5386.0064 1-4 NB = 1810.5124 1-4 EEL = 24341.5521 VDWAALS = 52508.7047 EELEC = -485397.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 184044.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318176.0598 EKtot = 78250.2353 EPtot = -396426.2951 BOND = 1373.0427 ANGLE = 3733.4488 DIHED = 5338.8152 1-4 NB = 1833.5786 1-4 EEL = 24461.6510 VDWAALS = 52851.8257 EELEC = -486018.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 184045.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318175.2222 EKtot = 77973.9923 EPtot = -396149.2145 BOND = 1366.4211 ANGLE = 3739.1872 DIHED = 5394.6957 1-4 NB = 1805.4921 1-4 EEL = 24357.6412 VDWAALS = 52276.0788 EELEC = -485088.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 184046.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318175.8127 EKtot = 77977.9973 EPtot = -396153.8100 BOND = 1364.1702 ANGLE = 3726.9590 DIHED = 5318.0027 1-4 NB = 1810.3205 1-4 EEL = 24345.7348 VDWAALS = 52126.5223 EELEC = -484845.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 184047.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318174.7679 EKtot = 77963.7544 EPtot = -396138.5222 BOND = 1438.2914 ANGLE = 3632.2431 DIHED = 5380.0688 1-4 NB = 1781.4372 1-4 EEL = 24352.1838 VDWAALS = 52747.1870 EELEC = -485469.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 184048.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318174.7023 EKtot = 78072.4662 EPtot = -396247.1685 BOND = 1450.2021 ANGLE = 3741.8333 DIHED = 5383.7634 1-4 NB = 1780.6840 1-4 EEL = 24275.1068 VDWAALS = 52430.5852 EELEC = -485309.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 184049.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318176.3479 EKtot = 78066.6757 EPtot = -396243.0237 BOND = 1409.7889 ANGLE = 3781.1585 DIHED = 5345.7489 1-4 NB = 1766.7909 1-4 EEL = 24381.5413 VDWAALS = 52823.2397 EELEC = -485751.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 184050.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.8527 EKtot = 78024.9105 EPtot = -396199.7632 BOND = 1404.5427 ANGLE = 3693.1990 DIHED = 5358.9324 1-4 NB = 1798.4567 1-4 EEL = 24331.4452 VDWAALS = 52638.9225 EELEC = -485425.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 184051.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318176.2724 EKtot = 78132.7764 EPtot = -396309.0489 BOND = 1396.1430 ANGLE = 3633.9703 DIHED = 5379.6818 1-4 NB = 1801.7347 1-4 EEL = 24375.6483 VDWAALS = 52554.5638 EELEC = -485450.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 184052.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318176.0996 EKtot = 78098.9945 EPtot = -396275.0940 BOND = 1344.4389 ANGLE = 3748.2316 DIHED = 5385.1060 1-4 NB = 1812.5770 1-4 EEL = 24339.5493 VDWAALS = 52695.5706 EELEC = -485600.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 184053.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318174.8294 EKtot = 78157.0362 EPtot = -396331.8656 BOND = 1421.2258 ANGLE = 3675.3428 DIHED = 5361.2630 1-4 NB = 1791.2025 1-4 EEL = 24396.9869 VDWAALS = 52271.8162 EELEC = -485249.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 184054.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318175.5311 EKtot = 78168.2136 EPtot = -396343.7448 BOND = 1393.1687 ANGLE = 3707.3938 DIHED = 5390.1282 1-4 NB = 1796.1880 1-4 EEL = 24353.3402 VDWAALS = 51956.7804 EELEC = -484940.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 184055.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318176.4921 EKtot = 78063.0933 EPtot = -396239.5855 BOND = 1361.4161 ANGLE = 3692.3766 DIHED = 5428.1349 1-4 NB = 1795.9317 1-4 EEL = 24369.1460 VDWAALS = 52369.4842 EELEC = -485256.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 184056.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318175.0701 EKtot = 78080.9952 EPtot = -396256.0652 BOND = 1387.2356 ANGLE = 3778.6478 DIHED = 5425.2987 1-4 NB = 1788.0553 1-4 EEL = 24291.3013 VDWAALS = 51860.0259 EELEC = -484786.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 184057.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318176.2875 EKtot = 78134.8960 EPtot = -396311.1835 BOND = 1350.3629 ANGLE = 3781.8315 DIHED = 5356.0120 1-4 NB = 1796.2141 1-4 EEL = 24404.0115 VDWAALS = 52435.6370 EELEC = -485435.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 184058.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318176.2784 EKtot = 77965.5189 EPtot = -396141.7973 BOND = 1453.1769 ANGLE = 3683.4831 DIHED = 5375.2469 1-4 NB = 1770.8659 1-4 EEL = 24306.8223 VDWAALS = 51994.7977 EELEC = -484726.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 184059.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318176.1391 EKtot = 78251.4115 EPtot = -396427.5507 BOND = 1406.5255 ANGLE = 3680.4107 DIHED = 5356.8206 1-4 NB = 1822.2142 1-4 EEL = 24284.6947 VDWAALS = 52526.8313 EELEC = -485505.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 184060.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318176.0501 EKtot = 77809.0089 EPtot = -395985.0589 BOND = 1362.8461 ANGLE = 3675.9677 DIHED = 5358.4429 1-4 NB = 1801.0493 1-4 EEL = 24399.4114 VDWAALS = 52409.2582 EELEC = -484992.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 184061.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318176.4414 EKtot = 77999.4426 EPtot = -396175.8840 BOND = 1402.7817 ANGLE = 3659.9925 DIHED = 5366.0525 1-4 NB = 1807.7910 1-4 EEL = 24341.9254 VDWAALS = 52624.5484 EELEC = -485378.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 184062.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318175.8732 EKtot = 78062.4311 EPtot = -396238.3043 BOND = 1391.1706 ANGLE = 3727.8022 DIHED = 5370.9094 1-4 NB = 1784.2474 1-4 EEL = 24372.2521 VDWAALS = 52847.1254 EELEC = -485731.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 184063.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318174.9703 EKtot = 77906.5350 EPtot = -396081.5053 BOND = 1386.6592 ANGLE = 3732.9706 DIHED = 5353.3271 1-4 NB = 1789.0057 1-4 EEL = 24333.3324 VDWAALS = 52352.7922 EELEC = -485029.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 184064.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.9816 EKtot = 77947.8760 EPtot = -396121.8576 BOND = 1427.0889 ANGLE = 3706.4474 DIHED = 5385.0019 1-4 NB = 1799.5930 1-4 EEL = 24360.8930 VDWAALS = 52173.6430 EELEC = -484974.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 184065.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318174.3771 EKtot = 78188.2057 EPtot = -396362.5827 BOND = 1385.3632 ANGLE = 3713.4749 DIHED = 5357.1753 1-4 NB = 1785.5773 1-4 EEL = 24339.8200 VDWAALS = 52449.0956 EELEC = -485393.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 184066.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.5973 EKtot = 78052.9066 EPtot = -396227.5039 BOND = 1386.5459 ANGLE = 3683.4527 DIHED = 5367.0071 1-4 NB = 1805.2589 1-4 EEL = 24348.6366 VDWAALS = 52521.8045 EELEC = -485340.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 184067.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318174.9969 EKtot = 77677.1354 EPtot = -395852.1323 BOND = 1401.7035 ANGLE = 3750.9175 DIHED = 5377.0535 1-4 NB = 1776.8404 1-4 EEL = 24370.9818 VDWAALS = 52233.9196 EELEC = -484763.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 184068.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318177.1177 EKtot = 78314.5670 EPtot = -396491.6847 BOND = 1356.6619 ANGLE = 3689.6882 DIHED = 5399.8957 1-4 NB = 1823.6297 1-4 EEL = 24387.9991 VDWAALS = 52270.1848 EELEC = -485419.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 184069.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318176.3410 EKtot = 78076.6942 EPtot = -396253.0352 BOND = 1405.0584 ANGLE = 3775.8883 DIHED = 5347.7313 1-4 NB = 1774.0696 1-4 EEL = 24295.2827 VDWAALS = 52909.1559 EELEC = -485760.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 184070.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318176.3687 EKtot = 78105.9015 EPtot = -396282.2702 BOND = 1405.8408 ANGLE = 3694.2728 DIHED = 5381.2737 1-4 NB = 1774.6203 1-4 EEL = 24342.9831 VDWAALS = 52455.6835 EELEC = -485336.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 184071.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318174.8335 EKtot = 77993.7537 EPtot = -396168.5873 BOND = 1427.4107 ANGLE = 3758.3177 DIHED = 5389.9880 1-4 NB = 1790.9996 1-4 EEL = 24377.8968 VDWAALS = 52816.5557 EELEC = -485729.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 184072.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318175.0614 EKtot = 77945.6728 EPtot = -396120.7342 BOND = 1369.1482 ANGLE = 3770.7324 DIHED = 5374.6739 1-4 NB = 1762.8738 1-4 EEL = 24294.0192 VDWAALS = 51990.4921 EELEC = -484682.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 184073.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318175.4530 EKtot = 77977.3953 EPtot = -396152.8483 BOND = 1386.0921 ANGLE = 3689.6624 DIHED = 5348.6560 1-4 NB = 1809.3605 1-4 EEL = 24354.6072 VDWAALS = 52446.9342 EELEC = -485188.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 184074.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318175.2399 EKtot = 78061.1559 EPtot = -396236.3958 BOND = 1406.0625 ANGLE = 3637.4233 DIHED = 5380.0303 1-4 NB = 1823.7990 1-4 EEL = 24361.1049 VDWAALS = 52763.2787 EELEC = -485608.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 184075.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318174.5161 EKtot = 77936.3101 EPtot = -396110.8262 BOND = 1385.3511 ANGLE = 3725.4271 DIHED = 5385.0843 1-4 NB = 1779.6080 1-4 EEL = 24349.3565 VDWAALS = 52180.2764 EELEC = -484915.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 184076.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -318174.3864 EKtot = 77652.5718 EPtot = -395826.9582 BOND = 1419.8504 ANGLE = 3743.7762 DIHED = 5386.4062 1-4 NB = 1805.2320 1-4 EEL = 24306.9056 VDWAALS = 52305.2302 EELEC = -484794.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 184077.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318176.0069 EKtot = 78098.9770 EPtot = -396274.9839 BOND = 1385.0215 ANGLE = 3755.6879 DIHED = 5397.1196 1-4 NB = 1743.8654 1-4 EEL = 24372.1604 VDWAALS = 52161.7300 EELEC = -485090.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 184078.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318176.4351 EKtot = 78299.1039 EPtot = -396475.5390 BOND = 1430.1150 ANGLE = 3694.8679 DIHED = 5361.6450 1-4 NB = 1781.4751 1-4 EEL = 24331.6035 VDWAALS = 52196.1678 EELEC = -485271.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 184079.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318177.4657 EKtot = 78163.7554 EPtot = -396341.2211 BOND = 1384.8954 ANGLE = 3720.8069 DIHED = 5386.9814 1-4 NB = 1794.7926 1-4 EEL = 24369.2108 VDWAALS = 52424.8951 EELEC = -485422.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 184080.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318175.6213 EKtot = 77982.2175 EPtot = -396157.8388 BOND = 1395.3119 ANGLE = 3717.6284 DIHED = 5403.0869 1-4 NB = 1808.6930 1-4 EEL = 24421.3190 VDWAALS = 52804.4226 EELEC = -485708.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 184081.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318175.3230 EKtot = 78243.4971 EPtot = -396418.8200 BOND = 1416.5215 ANGLE = 3711.7230 DIHED = 5404.7031 1-4 NB = 1797.9310 1-4 EEL = 24317.7296 VDWAALS = 52364.6743 EELEC = -485432.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 184082.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318176.0279 EKtot = 78105.2798 EPtot = -396281.3077 BOND = 1424.0909 ANGLE = 3727.0759 DIHED = 5375.8102 1-4 NB = 1772.4371 1-4 EEL = 24306.5147 VDWAALS = 52636.5982 EELEC = -485523.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 184083.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318175.9830 EKtot = 78366.4552 EPtot = -396542.4383 BOND = 1437.2451 ANGLE = 3682.4223 DIHED = 5386.3093 1-4 NB = 1758.8746 1-4 EEL = 24350.2667 VDWAALS = 52844.5163 EELEC = -486002.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 184084.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318175.1268 EKtot = 78005.1867 EPtot = -396180.3135 BOND = 1363.6821 ANGLE = 3669.7420 DIHED = 5353.7859 1-4 NB = 1801.2989 1-4 EEL = 24334.2019 VDWAALS = 51907.1345 EELEC = -484610.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 184085.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318174.7999 EKtot = 78182.2532 EPtot = -396357.0531 BOND = 1416.3681 ANGLE = 3751.2236 DIHED = 5375.5914 1-4 NB = 1768.9202 1-4 EEL = 24309.9316 VDWAALS = 52333.4724 EELEC = -485312.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 184086.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318174.4723 EKtot = 77667.7062 EPtot = -395842.1785 BOND = 1429.8999 ANGLE = 3653.2326 DIHED = 5380.7585 1-4 NB = 1763.2999 1-4 EEL = 24330.2821 VDWAALS = 52409.2734 EELEC = -484808.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 184087.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318175.4857 EKtot = 77797.8930 EPtot = -395973.3787 BOND = 1422.2390 ANGLE = 3721.0971 DIHED = 5343.0605 1-4 NB = 1812.8233 1-4 EEL = 24335.6759 VDWAALS = 52386.2505 EELEC = -484994.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 184088.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318174.8958 EKtot = 77966.8274 EPtot = -396141.7232 BOND = 1392.1600 ANGLE = 3748.5016 DIHED = 5355.5209 1-4 NB = 1764.5602 1-4 EEL = 24307.0590 VDWAALS = 52527.9778 EELEC = -485237.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 184089.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318175.8618 EKtot = 78124.1080 EPtot = -396299.9697 BOND = 1411.9007 ANGLE = 3701.9787 DIHED = 5420.3711 1-4 NB = 1750.9948 1-4 EEL = 24298.4397 VDWAALS = 52003.7749 EELEC = -484887.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 184090.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318174.5596 EKtot = 78202.4743 EPtot = -396377.0339 BOND = 1399.5167 ANGLE = 3762.5719 DIHED = 5395.2497 1-4 NB = 1774.8062 1-4 EEL = 24387.7132 VDWAALS = 52254.2527 EELEC = -485351.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 184091.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318175.7977 EKtot = 78107.0306 EPtot = -396282.8283 BOND = 1412.8741 ANGLE = 3712.0700 DIHED = 5393.8744 1-4 NB = 1763.6014 1-4 EEL = 24344.7534 VDWAALS = 52567.3049 EELEC = -485477.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 184092.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318175.7947 EKtot = 78125.3765 EPtot = -396301.1712 BOND = 1356.2766 ANGLE = 3738.0667 DIHED = 5382.0597 1-4 NB = 1812.8905 1-4 EEL = 24343.2442 VDWAALS = 52519.5584 EELEC = -485453.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 184093.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318176.2412 EKtot = 77910.0475 EPtot = -396086.2887 BOND = 1340.8933 ANGLE = 3802.3259 DIHED = 5360.7325 1-4 NB = 1813.2309 1-4 EEL = 24398.8673 VDWAALS = 52489.6834 EELEC = -485292.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 184094.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318174.7759 EKtot = 77967.0747 EPtot = -396141.8507 BOND = 1408.3276 ANGLE = 3806.9626 DIHED = 5397.4835 1-4 NB = 1785.8326 1-4 EEL = 24311.6220 VDWAALS = 52347.6539 EELEC = -485199.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 184095.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318175.9087 EKtot = 77860.7962 EPtot = -396036.7049 BOND = 1421.0738 ANGLE = 3727.0442 DIHED = 5388.1678 1-4 NB = 1786.6963 1-4 EEL = 24350.5301 VDWAALS = 52187.0129 EELEC = -484897.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 184096.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.8161 EKtot = 78116.4444 EPtot = -396291.2606 BOND = 1463.5453 ANGLE = 3758.2331 DIHED = 5407.0647 1-4 NB = 1772.1817 1-4 EEL = 24366.4101 VDWAALS = 52219.7432 EELEC = -485278.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 184097.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318176.8600 EKtot = 78033.4333 EPtot = -396210.2933 BOND = 1410.3792 ANGLE = 3750.8940 DIHED = 5392.8020 1-4 NB = 1794.3669 1-4 EEL = 24413.5053 VDWAALS = 52057.4959 EELEC = -485029.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 184098.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318175.3008 EKtot = 77840.1417 EPtot = -396015.4425 BOND = 1374.1817 ANGLE = 3701.3815 DIHED = 5368.6951 1-4 NB = 1801.6114 1-4 EEL = 24328.5113 VDWAALS = 52723.8488 EELEC = -485313.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 184099.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318175.1153 EKtot = 77904.3017 EPtot = -396079.4170 BOND = 1434.3138 ANGLE = 3738.0762 DIHED = 5363.7230 1-4 NB = 1779.3757 1-4 EEL = 24383.3912 VDWAALS = 52391.6918 EELEC = -485169.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 184100.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318175.0668 EKtot = 78163.8311 EPtot = -396338.8978 BOND = 1384.7447 ANGLE = 3746.5028 DIHED = 5402.9593 1-4 NB = 1774.5586 1-4 EEL = 24353.7867 VDWAALS = 52151.1691 EELEC = -485152.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 184101.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318176.0967 EKtot = 77909.6876 EPtot = -396085.7843 BOND = 1408.3420 ANGLE = 3666.0097 DIHED = 5390.2655 1-4 NB = 1807.1310 1-4 EEL = 24378.5042 VDWAALS = 52358.6601 EELEC = -485094.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 184102.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318176.1629 EKtot = 77924.0128 EPtot = -396100.1758 BOND = 1402.3995 ANGLE = 3598.7402 DIHED = 5353.2751 1-4 NB = 1766.2772 1-4 EEL = 24370.8138 VDWAALS = 52572.4364 EELEC = -485164.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9421E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 184103.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318173.9604 EKtot = 77858.0944 EPtot = -396032.0548 BOND = 1383.7548 ANGLE = 3736.8159 DIHED = 5410.3182 1-4 NB = 1789.0685 1-4 EEL = 24378.7876 VDWAALS = 52369.6909 EELEC = -485100.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 184104.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318174.8988 EKtot = 78193.8431 EPtot = -396368.7419 BOND = 1356.3493 ANGLE = 3751.7923 DIHED = 5400.8945 1-4 NB = 1803.4426 1-4 EEL = 24393.2632 VDWAALS = 52514.1461 EELEC = -485588.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 184105.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318174.7720 EKtot = 78378.1133 EPtot = -396552.8853 BOND = 1459.5733 ANGLE = 3710.5779 DIHED = 5330.8154 1-4 NB = 1758.4192 1-4 EEL = 24377.1410 VDWAALS = 53059.7179 EELEC = -486249.1301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 184106.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.4641 EKtot = 78127.5839 EPtot = -396302.0480 BOND = 1444.9444 ANGLE = 3716.1524 DIHED = 5346.8880 1-4 NB = 1803.1704 1-4 EEL = 24374.5150 VDWAALS = 52522.2786 EELEC = -485509.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 184107.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318176.5157 EKtot = 78070.5359 EPtot = -396247.0515 BOND = 1409.2599 ANGLE = 3658.0966 DIHED = 5355.3448 1-4 NB = 1785.5987 1-4 EEL = 24368.7490 VDWAALS = 52226.6825 EELEC = -485050.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 184108.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318175.8753 EKtot = 78258.2122 EPtot = -396434.0875 BOND = 1478.0468 ANGLE = 3738.8072 DIHED = 5373.1415 1-4 NB = 1735.9189 1-4 EEL = 24277.3801 VDWAALS = 52786.5165 EELEC = -485823.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 184109.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318178.0355 EKtot = 77909.9337 EPtot = -396087.9691 BOND = 1392.9504 ANGLE = 3764.6454 DIHED = 5374.6904 1-4 NB = 1786.4084 1-4 EEL = 24284.4972 VDWAALS = 52394.4904 EELEC = -485085.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 184110.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318175.8467 EKtot = 78349.2341 EPtot = -396525.0808 BOND = 1427.8715 ANGLE = 3725.5533 DIHED = 5394.7196 1-4 NB = 1782.5662 1-4 EEL = 24330.4117 VDWAALS = 52510.7261 EELEC = -485696.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 184111.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318175.1585 EKtot = 77957.4468 EPtot = -396132.6054 BOND = 1420.1245 ANGLE = 3683.5249 DIHED = 5374.4663 1-4 NB = 1802.8152 1-4 EEL = 24372.4536 VDWAALS = 52489.2430 EELEC = -485275.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 184112.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318174.9422 EKtot = 77994.8104 EPtot = -396169.7526 BOND = 1434.7634 ANGLE = 3753.6829 DIHED = 5398.3683 1-4 NB = 1773.0046 1-4 EEL = 24325.4759 VDWAALS = 52613.1357 EELEC = -485468.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 184113.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318174.3068 EKtot = 77900.1494 EPtot = -396074.4562 BOND = 1379.2308 ANGLE = 3735.5821 DIHED = 5389.6255 1-4 NB = 1794.6494 1-4 EEL = 24336.4139 VDWAALS = 52428.8759 EELEC = -485138.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 184114.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318175.5920 EKtot = 78059.0577 EPtot = -396234.6497 BOND = 1382.3011 ANGLE = 3705.0932 DIHED = 5352.2817 1-4 NB = 1784.7394 1-4 EEL = 24369.2936 VDWAALS = 52739.6435 EELEC = -485568.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 184115.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318176.1284 EKtot = 78162.5017 EPtot = -396338.6301 BOND = 1437.4056 ANGLE = 3658.2632 DIHED = 5372.7499 1-4 NB = 1813.2508 1-4 EEL = 24379.6067 VDWAALS = 52723.7163 EELEC = -485723.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 184116.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318174.5950 EKtot = 78251.2828 EPtot = -396425.8778 BOND = 1404.7734 ANGLE = 3705.9328 DIHED = 5406.4526 1-4 NB = 1787.7074 1-4 EEL = 24291.9694 VDWAALS = 51785.5640 EELEC = -484808.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 184117.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.0842 EKtot = 77967.6637 EPtot = -396142.7479 BOND = 1437.3754 ANGLE = 3716.2870 DIHED = 5392.2455 1-4 NB = 1783.5595 1-4 EEL = 24290.6497 VDWAALS = 51686.7776 EELEC = -484449.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 184118.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318176.1797 EKtot = 77793.8818 EPtot = -395970.0615 BOND = 1392.7759 ANGLE = 3649.5782 DIHED = 5388.5307 1-4 NB = 1783.2984 1-4 EEL = 24350.3631 VDWAALS = 52249.0974 EELEC = -484783.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 184119.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318175.8629 EKtot = 78081.8950 EPtot = -396257.7579 BOND = 1448.9028 ANGLE = 3764.6607 DIHED = 5386.8432 1-4 NB = 1741.8769 1-4 EEL = 24286.3014 VDWAALS = 52685.5350 EELEC = -485571.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 184120.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318176.0206 EKtot = 78125.1024 EPtot = -396301.1230 BOND = 1432.4363 ANGLE = 3739.6804 DIHED = 5392.0172 1-4 NB = 1776.5709 1-4 EEL = 24344.3719 VDWAALS = 52201.5308 EELEC = -485187.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 184121.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318176.3240 EKtot = 78014.6744 EPtot = -396190.9984 BOND = 1347.1900 ANGLE = 3724.9029 DIHED = 5405.0201 1-4 NB = 1821.0586 1-4 EEL = 24407.5171 VDWAALS = 52420.5078 EELEC = -485317.1950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 184122.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318178.2991 EKtot = 78203.7011 EPtot = -396382.0002 BOND = 1352.7429 ANGLE = 3697.3553 DIHED = 5385.8658 1-4 NB = 1785.0651 1-4 EEL = 24344.0179 VDWAALS = 52872.5197 EELEC = -485819.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 184123.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318174.6360 EKtot = 78450.0229 EPtot = -396624.6589 BOND = 1397.9783 ANGLE = 3682.8982 DIHED = 5389.8319 1-4 NB = 1806.1176 1-4 EEL = 24300.2978 VDWAALS = 52594.7106 EELEC = -485796.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 184124.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318175.2849 EKtot = 78020.1787 EPtot = -396195.4635 BOND = 1427.6191 ANGLE = 3803.4795 DIHED = 5393.0500 1-4 NB = 1756.9319 1-4 EEL = 24270.1617 VDWAALS = 52284.5899 EELEC = -485131.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 184125.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318177.2304 EKtot = 78167.0327 EPtot = -396344.2631 BOND = 1425.0598 ANGLE = 3667.3234 DIHED = 5395.5076 1-4 NB = 1795.9682 1-4 EEL = 24360.7546 VDWAALS = 53017.8416 EELEC = -486006.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 184126.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318175.5300 EKtot = 78108.0786 EPtot = -396283.6085 BOND = 1417.0694 ANGLE = 3760.6424 DIHED = 5380.7073 1-4 NB = 1820.3952 1-4 EEL = 24374.4146 VDWAALS = 52484.5822 EELEC = -485521.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 184127.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318175.5200 EKtot = 78231.6833 EPtot = -396407.2033 BOND = 1396.9259 ANGLE = 3727.9581 DIHED = 5367.9445 1-4 NB = 1808.0352 1-4 EEL = 24299.5669 VDWAALS = 52318.7686 EELEC = -485326.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 184128.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318174.4790 EKtot = 77820.0967 EPtot = -395994.5757 BOND = 1348.9919 ANGLE = 3810.9708 DIHED = 5381.6934 1-4 NB = 1800.0846 1-4 EEL = 24305.7397 VDWAALS = 51832.7377 EELEC = -484474.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 184129.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318176.2385 EKtot = 78151.0818 EPtot = -396327.3203 BOND = 1380.2503 ANGLE = 3748.5300 DIHED = 5405.8494 1-4 NB = 1801.9886 1-4 EEL = 24319.5141 VDWAALS = 53033.6620 EELEC = -486017.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 184130.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318174.7986 EKtot = 77971.7734 EPtot = -396146.5720 BOND = 1444.1443 ANGLE = 3744.6001 DIHED = 5404.2152 1-4 NB = 1784.8203 1-4 EEL = 24320.6150 VDWAALS = 52823.4611 EELEC = -485668.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 184131.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318175.9104 EKtot = 77836.9183 EPtot = -396012.8286 BOND = 1415.8579 ANGLE = 3701.0479 DIHED = 5392.2008 1-4 NB = 1780.2975 1-4 EEL = 24336.0990 VDWAALS = 52497.1738 EELEC = -485135.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 184132.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318174.7769 EKtot = 77946.5369 EPtot = -396121.3138 BOND = 1436.3868 ANGLE = 3794.3959 DIHED = 5388.7374 1-4 NB = 1787.3823 1-4 EEL = 24329.0746 VDWAALS = 52407.4402 EELEC = -485264.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 184133.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.7978 EKtot = 77977.7349 EPtot = -396152.5326 BOND = 1462.0537 ANGLE = 3676.2608 DIHED = 5411.3764 1-4 NB = 1790.5302 1-4 EEL = 24355.1439 VDWAALS = 52749.6446 EELEC = -485597.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 184134.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318174.7591 EKtot = 78268.3155 EPtot = -396443.0746 BOND = 1413.7011 ANGLE = 3689.4072 DIHED = 5365.0574 1-4 NB = 1812.0437 1-4 EEL = 24456.7082 VDWAALS = 53072.6786 EELEC = -486252.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 184135.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318175.4816 EKtot = 78092.9165 EPtot = -396268.3980 BOND = 1361.4379 ANGLE = 3697.1047 DIHED = 5368.4174 1-4 NB = 1814.3447 1-4 EEL = 24372.1107 VDWAALS = 52525.4034 EELEC = -485407.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 184136.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318177.0659 EKtot = 77876.5323 EPtot = -396053.5982 BOND = 1396.3273 ANGLE = 3694.3218 DIHED = 5420.3343 1-4 NB = 1809.9348 1-4 EEL = 24399.4593 VDWAALS = 52520.6170 EELEC = -485294.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 184137.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.6816 EKtot = 78214.1467 EPtot = -396390.8284 BOND = 1386.6145 ANGLE = 3626.9312 DIHED = 5318.0407 1-4 NB = 1762.6341 1-4 EEL = 24306.0978 VDWAALS = 52076.0705 EELEC = -484867.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 184138.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318177.0818 EKtot = 78268.1349 EPtot = -396445.2166 BOND = 1385.9768 ANGLE = 3687.0158 DIHED = 5360.5051 1-4 NB = 1808.6399 1-4 EEL = 24428.9037 VDWAALS = 52309.3357 EELEC = -485425.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 184139.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318176.1994 EKtot = 78167.6244 EPtot = -396343.8238 BOND = 1414.8523 ANGLE = 3679.8210 DIHED = 5335.8056 1-4 NB = 1781.4117 1-4 EEL = 24373.1770 VDWAALS = 52741.6127 EELEC = -485670.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 184140.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318176.1905 EKtot = 78101.7809 EPtot = -396277.9714 BOND = 1414.5523 ANGLE = 3754.1102 DIHED = 5423.5477 1-4 NB = 1786.4909 1-4 EEL = 24331.2215 VDWAALS = 52368.1140 EELEC = -485356.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 184141.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318174.5137 EKtot = 77910.6943 EPtot = -396085.2080 BOND = 1437.6661 ANGLE = 3712.8356 DIHED = 5380.7168 1-4 NB = 1751.8483 1-4 EEL = 24342.0700 VDWAALS = 52564.7237 EELEC = -485275.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 184142.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318175.5958 EKtot = 78133.1945 EPtot = -396308.7903 BOND = 1385.6963 ANGLE = 3714.6752 DIHED = 5331.6312 1-4 NB = 1780.6047 1-4 EEL = 24386.0314 VDWAALS = 52460.6505 EELEC = -485368.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 184143.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318175.1310 EKtot = 78023.2128 EPtot = -396198.3438 BOND = 1367.7549 ANGLE = 3749.3419 DIHED = 5345.3135 1-4 NB = 1803.5611 1-4 EEL = 24399.9579 VDWAALS = 52533.1096 EELEC = -485397.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 184144.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318177.1088 EKtot = 78031.7550 EPtot = -396208.8638 BOND = 1401.7389 ANGLE = 3708.1758 DIHED = 5375.0008 1-4 NB = 1789.4130 1-4 EEL = 24344.0168 VDWAALS = 52650.2412 EELEC = -485477.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 184145.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318175.8971 EKtot = 78398.6469 EPtot = -396574.5440 BOND = 1361.0091 ANGLE = 3715.6921 DIHED = 5387.6311 1-4 NB = 1786.0104 1-4 EEL = 24305.9061 VDWAALS = 52583.2483 EELEC = -485714.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 184146.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318175.3603 EKtot = 78089.3635 EPtot = -396264.7238 BOND = 1414.9192 ANGLE = 3735.6260 DIHED = 5366.8198 1-4 NB = 1767.4041 1-4 EEL = 24354.1273 VDWAALS = 51984.2117 EELEC = -484887.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 184147.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.7210 EKtot = 78020.0054 EPtot = -396194.7265 BOND = 1353.4519 ANGLE = 3744.6979 DIHED = 5363.2186 1-4 NB = 1811.8283 1-4 EEL = 24391.4713 VDWAALS = 52446.9564 EELEC = -485306.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 184148.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.8359 EKtot = 77983.8554 EPtot = -396157.6913 BOND = 1381.7420 ANGLE = 3747.8679 DIHED = 5373.6860 1-4 NB = 1771.2364 1-4 EEL = 24305.1207 VDWAALS = 52716.1971 EELEC = -485453.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 184149.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318176.0279 EKtot = 78140.3931 EPtot = -396316.4211 BOND = 1366.3304 ANGLE = 3777.6034 DIHED = 5370.5251 1-4 NB = 1770.9331 1-4 EEL = 24317.6009 VDWAALS = 52417.1439 EELEC = -485336.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 184150.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.4559 EKtot = 78138.3381 EPtot = -396312.7940 BOND = 1400.5352 ANGLE = 3711.1778 DIHED = 5352.6626 1-4 NB = 1807.0414 1-4 EEL = 24366.1819 VDWAALS = 52244.7226 EELEC = -485195.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 184151.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.8238 EKtot = 78176.2990 EPtot = -396349.1227 BOND = 1385.4814 ANGLE = 3776.2159 DIHED = 5372.2985 1-4 NB = 1776.5926 1-4 EEL = 24316.6148 VDWAALS = 52665.3061 EELEC = -485641.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 184152.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318174.9252 EKtot = 78268.5599 EPtot = -396443.4851 BOND = 1378.8697 ANGLE = 3646.3630 DIHED = 5384.2362 1-4 NB = 1797.2149 1-4 EEL = 24349.8653 VDWAALS = 52656.1792 EELEC = -485656.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 184153.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318176.8392 EKtot = 78117.1858 EPtot = -396294.0250 BOND = 1392.3370 ANGLE = 3665.2198 DIHED = 5387.3859 1-4 NB = 1808.0620 1-4 EEL = 24381.9303 VDWAALS = 52398.2502 EELEC = -485327.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 184154.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318176.3923 EKtot = 78082.4165 EPtot = -396258.8088 BOND = 1367.8886 ANGLE = 3752.0269 DIHED = 5397.2075 1-4 NB = 1746.1567 1-4 EEL = 24226.4082 VDWAALS = 52502.2765 EELEC = -485250.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 184155.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318175.1748 EKtot = 77910.3909 EPtot = -396085.5657 BOND = 1433.0092 ANGLE = 3686.3125 DIHED = 5434.8279 1-4 NB = 1771.4156 1-4 EEL = 24356.6887 VDWAALS = 52654.0230 EELEC = -485421.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 184156.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318174.8686 EKtot = 78081.5824 EPtot = -396256.4510 BOND = 1397.9217 ANGLE = 3730.3960 DIHED = 5371.7697 1-4 NB = 1799.8168 1-4 EEL = 24317.8516 VDWAALS = 52954.9919 EELEC = -485829.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 184157.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318175.4677 EKtot = 78021.1507 EPtot = -396196.6184 BOND = 1396.6182 ANGLE = 3745.2186 DIHED = 5353.7044 1-4 NB = 1794.9292 1-4 EEL = 24313.6910 VDWAALS = 52445.1908 EELEC = -485245.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 184158.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318177.1384 EKtot = 78079.6835 EPtot = -396256.8219 BOND = 1348.2361 ANGLE = 3743.2734 DIHED = 5341.1983 1-4 NB = 1793.2627 1-4 EEL = 24326.1375 VDWAALS = 52351.2553 EELEC = -485160.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9986E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 184159.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.9852 EKtot = 78029.6551 EPtot = -396204.6404 BOND = 1328.8959 ANGLE = 3732.5603 DIHED = 5368.7735 1-4 NB = 1794.9025 1-4 EEL = 24360.2638 VDWAALS = 53117.5055 EELEC = -485907.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 184160.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318175.0821 EKtot = 78105.5437 EPtot = -396280.6258 BOND = 1414.6199 ANGLE = 3723.0590 DIHED = 5357.4953 1-4 NB = 1802.9269 1-4 EEL = 24379.0767 VDWAALS = 52265.4421 EELEC = -485223.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 184161.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318177.3752 EKtot = 78303.1165 EPtot = -396480.4917 BOND = 1356.1429 ANGLE = 3632.5042 DIHED = 5342.4253 1-4 NB = 1780.4782 1-4 EEL = 24335.9826 VDWAALS = 51713.2407 EELEC = -484641.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 184162.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318175.6182 EKtot = 78208.8992 EPtot = -396384.5174 BOND = 1355.3797 ANGLE = 3708.2531 DIHED = 5361.9067 1-4 NB = 1811.5068 1-4 EEL = 24309.9135 VDWAALS = 52648.0896 EELEC = -485579.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 184163.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318174.3658 EKtot = 78228.2205 EPtot = -396402.5863 BOND = 1420.9246 ANGLE = 3765.1650 DIHED = 5368.7646 1-4 NB = 1806.7674 1-4 EEL = 24381.3734 VDWAALS = 52812.0095 EELEC = -485957.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 184164.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318174.5155 EKtot = 78120.4153 EPtot = -396294.9308 BOND = 1425.3007 ANGLE = 3726.9312 DIHED = 5395.6144 1-4 NB = 1774.0064 1-4 EEL = 24354.0229 VDWAALS = 52767.5838 EELEC = -485738.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 184165.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318172.7615 EKtot = 77950.7354 EPtot = -396123.4969 BOND = 1421.6998 ANGLE = 3755.7558 DIHED = 5386.6388 1-4 NB = 1804.1850 1-4 EEL = 24380.4507 VDWAALS = 52531.8864 EELEC = -485404.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 184166.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.9113 EKtot = 77978.3179 EPtot = -396153.2292 BOND = 1382.3102 ANGLE = 3739.3005 DIHED = 5360.6735 1-4 NB = 1797.6675 1-4 EEL = 24335.0908 VDWAALS = 52819.2939 EELEC = -485587.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 184167.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318175.5394 EKtot = 78189.5161 EPtot = -396365.0555 BOND = 1380.1377 ANGLE = 3739.9533 DIHED = 5436.2534 1-4 NB = 1796.6633 1-4 EEL = 24332.5654 VDWAALS = 52429.7462 EELEC = -485480.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 184168.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318175.6182 EKtot = 77958.9398 EPtot = -396134.5580 BOND = 1385.4563 ANGLE = 3739.0722 DIHED = 5405.6239 1-4 NB = 1792.0423 1-4 EEL = 24324.2980 VDWAALS = 52093.0708 EELEC = -484874.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 184169.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318174.3354 EKtot = 78094.5891 EPtot = -396268.9245 BOND = 1425.2371 ANGLE = 3645.1988 DIHED = 5359.7507 1-4 NB = 1806.1443 1-4 EEL = 24305.1487 VDWAALS = 52068.1309 EELEC = -484878.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 184170.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318176.8152 EKtot = 78313.3882 EPtot = -396490.2034 BOND = 1372.5368 ANGLE = 3656.8675 DIHED = 5348.9442 1-4 NB = 1789.2093 1-4 EEL = 24324.2086 VDWAALS = 52368.2988 EELEC = -485350.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 184171.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318176.7191 EKtot = 78118.7613 EPtot = -396295.4805 BOND = 1391.2806 ANGLE = 3677.9859 DIHED = 5382.9281 1-4 NB = 1783.3369 1-4 EEL = 24333.8259 VDWAALS = 52259.2228 EELEC = -485124.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 184172.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318175.3911 EKtot = 78132.0131 EPtot = -396307.4041 BOND = 1379.4461 ANGLE = 3771.5077 DIHED = 5356.5712 1-4 NB = 1810.5613 1-4 EEL = 24298.3615 VDWAALS = 52546.0359 EELEC = -485469.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 184173.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318174.7064 EKtot = 78356.0928 EPtot = -396530.7992 BOND = 1390.5756 ANGLE = 3696.2289 DIHED = 5320.7510 1-4 NB = 1764.1345 1-4 EEL = 24291.9066 VDWAALS = 52261.4762 EELEC = -485255.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 184174.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318176.5964 EKtot = 78234.9267 EPtot = -396411.5230 BOND = 1384.3105 ANGLE = 3725.8064 DIHED = 5369.4168 1-4 NB = 1788.6169 1-4 EEL = 24376.5286 VDWAALS = 52278.4178 EELEC = -485334.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 184175.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318175.5329 EKtot = 78197.0147 EPtot = -396372.5476 BOND = 1428.4692 ANGLE = 3627.6531 DIHED = 5361.7208 1-4 NB = 1792.6543 1-4 EEL = 24330.5078 VDWAALS = 52739.9810 EELEC = -485653.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 184176.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318175.5574 EKtot = 78166.0655 EPtot = -396341.6228 BOND = 1400.0821 ANGLE = 3639.0707 DIHED = 5404.1097 1-4 NB = 1806.4774 1-4 EEL = 24382.5799 VDWAALS = 52440.2808 EELEC = -485414.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 184177.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318176.8188 EKtot = 78211.7114 EPtot = -396388.5302 BOND = 1358.7001 ANGLE = 3605.4915 DIHED = 5351.9243 1-4 NB = 1810.6287 1-4 EEL = 24342.0930 VDWAALS = 52536.6710 EELEC = -485394.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 184178.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318175.1906 EKtot = 78026.6095 EPtot = -396201.8002 BOND = 1362.9808 ANGLE = 3677.6734 DIHED = 5349.8882 1-4 NB = 1802.4971 1-4 EEL = 24447.3159 VDWAALS = 52287.5705 EELEC = -485129.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 184179.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318173.6433 EKtot = 77991.4553 EPtot = -396165.0986 BOND = 1417.6556 ANGLE = 3674.9771 DIHED = 5387.5457 1-4 NB = 1763.7813 1-4 EEL = 24354.3179 VDWAALS = 52315.6856 EELEC = -485079.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 184180.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318177.8300 EKtot = 78229.0330 EPtot = -396406.8629 BOND = 1340.2933 ANGLE = 3673.0681 DIHED = 5346.8222 1-4 NB = 1813.9559 1-4 EEL = 24409.2435 VDWAALS = 52454.3264 EELEC = -485444.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 184181.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318174.9723 EKtot = 78021.5119 EPtot = -396196.4843 BOND = 1374.3992 ANGLE = 3664.9096 DIHED = 5360.9950 1-4 NB = 1794.7904 1-4 EEL = 24309.1848 VDWAALS = 52662.5259 EELEC = -485363.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 184182.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318175.9107 EKtot = 77800.8799 EPtot = -395976.7906 BOND = 1380.8198 ANGLE = 3690.2926 DIHED = 5366.5907 1-4 NB = 1816.2942 1-4 EEL = 24369.3077 VDWAALS = 52701.9754 EELEC = -485302.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 184183.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318174.0998 EKtot = 77870.7529 EPtot = -396044.8527 BOND = 1394.8888 ANGLE = 3687.0686 DIHED = 5382.2789 1-4 NB = 1786.4420 1-4 EEL = 24333.1253 VDWAALS = 51932.6680 EELEC = -484561.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 184184.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318176.5612 EKtot = 78168.2667 EPtot = -396344.8280 BOND = 1412.8357 ANGLE = 3625.9382 DIHED = 5380.6898 1-4 NB = 1768.9916 1-4 EEL = 24388.4993 VDWAALS = 52376.9256 EELEC = -485298.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 184185.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.0288 EKtot = 77966.5010 EPtot = -396141.5298 BOND = 1397.4658 ANGLE = 3670.3853 DIHED = 5358.0833 1-4 NB = 1790.1569 1-4 EEL = 24340.9779 VDWAALS = 52460.8090 EELEC = -485159.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 184186.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318174.8627 EKtot = 77729.2257 EPtot = -395904.0884 BOND = 1377.9992 ANGLE = 3695.2148 DIHED = 5378.6225 1-4 NB = 1755.2959 1-4 EEL = 24272.3059 VDWAALS = 51877.4209 EELEC = -484260.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 184187.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318177.1312 EKtot = 78300.6348 EPtot = -396477.7659 BOND = 1348.6348 ANGLE = 3659.0445 DIHED = 5347.7045 1-4 NB = 1770.6406 1-4 EEL = 24421.1895 VDWAALS = 52332.0359 EELEC = -485357.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 184188.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318175.6529 EKtot = 78180.4577 EPtot = -396356.1105 BOND = 1342.5273 ANGLE = 3676.6665 DIHED = 5395.3393 1-4 NB = 1792.1544 1-4 EEL = 24377.2018 VDWAALS = 52419.5130 EELEC = -485359.5129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 184189.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318174.0487 EKtot = 77910.8193 EPtot = -396084.8680 BOND = 1414.4862 ANGLE = 3687.1814 DIHED = 5342.0004 1-4 NB = 1794.1297 1-4 EEL = 24390.1213 VDWAALS = 52688.8018 EELEC = -485401.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 184190.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318176.1188 EKtot = 78093.1669 EPtot = -396269.2857 BOND = 1337.6323 ANGLE = 3665.8116 DIHED = 5345.5513 1-4 NB = 1828.9721 1-4 EEL = 24392.9205 VDWAALS = 52674.4241 EELEC = -485514.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 184191.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318177.0694 EKtot = 78232.5321 EPtot = -396409.6015 BOND = 1349.4479 ANGLE = 3638.2071 DIHED = 5366.1117 1-4 NB = 1789.3784 1-4 EEL = 24378.8475 VDWAALS = 52310.3401 EELEC = -485241.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 184192.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318176.3298 EKtot = 77974.7133 EPtot = -396151.0431 BOND = 1340.6055 ANGLE = 3706.6284 DIHED = 5393.8538 1-4 NB = 1777.1778 1-4 EEL = 24373.9271 VDWAALS = 52472.8265 EELEC = -485216.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 184193.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318174.0234 EKtot = 77918.1224 EPtot = -396092.1457 BOND = 1336.3475 ANGLE = 3663.8665 DIHED = 5353.1414 1-4 NB = 1795.5673 1-4 EEL = 24349.1041 VDWAALS = 52526.2549 EELEC = -485116.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 184194.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.9419 EKtot = 78210.5392 EPtot = -396384.4810 BOND = 1410.8765 ANGLE = 3631.1565 DIHED = 5429.4904 1-4 NB = 1769.6108 1-4 EEL = 24350.2604 VDWAALS = 52256.5642 EELEC = -485232.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 184195.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318175.4728 EKtot = 77987.1247 EPtot = -396162.5976 BOND = 1371.5948 ANGLE = 3678.3608 DIHED = 5363.9776 1-4 NB = 1795.1038 1-4 EEL = 24418.5714 VDWAALS = 52711.0409 EELEC = -485501.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 184196.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318173.8286 EKtot = 78383.2919 EPtot = -396557.1205 BOND = 1439.4164 ANGLE = 3631.4625 DIHED = 5371.5335 1-4 NB = 1794.2460 1-4 EEL = 24348.0381 VDWAALS = 51851.6533 EELEC = -484993.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 184197.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318173.6858 EKtot = 77832.4465 EPtot = -396006.1322 BOND = 1356.8869 ANGLE = 3683.4679 DIHED = 5382.2820 1-4 NB = 1776.7374 1-4 EEL = 24356.2141 VDWAALS = 52627.8059 EELEC = -485189.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 184198.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318175.5003 EKtot = 78345.5766 EPtot = -396521.0769 BOND = 1428.7256 ANGLE = 3658.9009 DIHED = 5392.1321 1-4 NB = 1803.0905 1-4 EEL = 24365.7016 VDWAALS = 52869.3860 EELEC = -486039.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 184199.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318174.9337 EKtot = 78414.7943 EPtot = -396589.7280 BOND = 1390.0599 ANGLE = 3682.9475 DIHED = 5376.1061 1-4 NB = 1782.1983 1-4 EEL = 24354.8435 VDWAALS = 52825.9148 EELEC = -486001.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 184200.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318175.3364 EKtot = 78219.6586 EPtot = -396394.9949 BOND = 1353.5938 ANGLE = 3696.2724 DIHED = 5364.8174 1-4 NB = 1798.8976 1-4 EEL = 24372.3215 VDWAALS = 52730.6794 EELEC = -485711.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 184201.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318175.3245 EKtot = 78502.2360 EPtot = -396677.5605 BOND = 1316.9111 ANGLE = 3709.4860 DIHED = 5408.8162 1-4 NB = 1756.0964 1-4 EEL = 24349.1720 VDWAALS = 52027.1081 EELEC = -485245.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 184202.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318175.0356 EKtot = 78053.0255 EPtot = -396228.0611 BOND = 1380.5655 ANGLE = 3716.8587 DIHED = 5366.2615 1-4 NB = 1776.9834 1-4 EEL = 24320.7156 VDWAALS = 52337.1003 EELEC = -485126.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 184203.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318174.7816 EKtot = 77742.6576 EPtot = -395917.4392 BOND = 1361.0952 ANGLE = 3755.0521 DIHED = 5341.4640 1-4 NB = 1799.4390 1-4 EEL = 24328.8491 VDWAALS = 52540.5921 EELEC = -485043.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 184204.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318175.0336 EKtot = 78219.1883 EPtot = -396394.2219 BOND = 1392.0717 ANGLE = 3749.5529 DIHED = 5369.1995 1-4 NB = 1761.7522 1-4 EEL = 24346.6501 VDWAALS = 52804.7365 EELEC = -485818.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 184205.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318176.2917 EKtot = 77981.3466 EPtot = -396157.6383 BOND = 1362.4112 ANGLE = 3681.5775 DIHED = 5381.7712 1-4 NB = 1808.1373 1-4 EEL = 24368.7414 VDWAALS = 52201.5563 EELEC = -484961.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 184206.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318175.3052 EKtot = 77923.0596 EPtot = -396098.3648 BOND = 1361.3865 ANGLE = 3598.8894 DIHED = 5355.1871 1-4 NB = 1803.5773 1-4 EEL = 24430.6612 VDWAALS = 52352.1113 EELEC = -485000.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 184207.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318175.4065 EKtot = 78231.3787 EPtot = -396406.7852 BOND = 1365.4001 ANGLE = 3654.8900 DIHED = 5402.0387 1-4 NB = 1779.1911 1-4 EEL = 24294.0477 VDWAALS = 53092.5834 EELEC = -485994.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 184208.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318175.6033 EKtot = 78172.3114 EPtot = -396347.9147 BOND = 1350.7524 ANGLE = 3695.9778 DIHED = 5352.8034 1-4 NB = 1787.1944 1-4 EEL = 24387.5414 VDWAALS = 52569.8747 EELEC = -485492.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 184209.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318174.5830 EKtot = 77763.4415 EPtot = -395938.0246 BOND = 1359.4335 ANGLE = 3698.7146 DIHED = 5376.9432 1-4 NB = 1810.8331 1-4 EEL = 24430.2068 VDWAALS = 52723.2016 EELEC = -485337.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 184210.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318174.4740 EKtot = 77975.5234 EPtot = -396149.9975 BOND = 1375.0869 ANGLE = 3724.4777 DIHED = 5395.7130 1-4 NB = 1799.9984 1-4 EEL = 24358.8157 VDWAALS = 52477.3792 EELEC = -485281.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 184211.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318174.6448 EKtot = 78111.2786 EPtot = -396285.9234 BOND = 1338.3421 ANGLE = 3725.8779 DIHED = 5387.4920 1-4 NB = 1770.9648 1-4 EEL = 24337.0710 VDWAALS = 52705.6925 EELEC = -485551.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 184212.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318174.8423 EKtot = 77997.1223 EPtot = -396171.9646 BOND = 1420.3287 ANGLE = 3692.5170 DIHED = 5362.1956 1-4 NB = 1757.3822 1-4 EEL = 24365.5352 VDWAALS = 52610.1965 EELEC = -485380.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 184213.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318177.3508 EKtot = 78257.1025 EPtot = -396434.4534 BOND = 1382.4856 ANGLE = 3734.9819 DIHED = 5383.4949 1-4 NB = 1767.1402 1-4 EEL = 24267.0444 VDWAALS = 52245.5472 EELEC = -485215.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3937E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 184214.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318174.7998 EKtot = 78094.7779 EPtot = -396269.5777 BOND = 1383.7648 ANGLE = 3783.9572 DIHED = 5342.0099 1-4 NB = 1807.4814 1-4 EEL = 24321.5065 VDWAALS = 52584.0007 EELEC = -485492.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 184215.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318175.1955 EKtot = 77814.6609 EPtot = -395989.8564 BOND = 1385.4098 ANGLE = 3801.6846 DIHED = 5331.7272 1-4 NB = 1780.5289 1-4 EEL = 24296.3642 VDWAALS = 52029.2263 EELEC = -484614.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 184216.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318175.7620 EKtot = 78091.3283 EPtot = -396267.0903 BOND = 1361.0193 ANGLE = 3770.9665 DIHED = 5370.8326 1-4 NB = 1792.3458 1-4 EEL = 24293.0327 VDWAALS = 52208.2692 EELEC = -485063.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 184217.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318176.5516 EKtot = 78127.4772 EPtot = -396304.0287 BOND = 1391.4198 ANGLE = 3753.8553 DIHED = 5362.5096 1-4 NB = 1801.5720 1-4 EEL = 24344.1628 VDWAALS = 52456.9906 EELEC = -485414.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 184218.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318177.0026 EKtot = 78284.7444 EPtot = -396461.7470 BOND = 1329.7549 ANGLE = 3718.7273 DIHED = 5358.7659 1-4 NB = 1811.4412 1-4 EEL = 24308.2118 VDWAALS = 52135.2020 EELEC = -485123.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 184219.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318174.3450 EKtot = 78059.9373 EPtot = -396234.2823 BOND = 1425.5955 ANGLE = 3759.8571 DIHED = 5399.3122 1-4 NB = 1771.4537 1-4 EEL = 24263.5827 VDWAALS = 52132.3656 EELEC = -484986.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 184220.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318176.8696 EKtot = 78132.1965 EPtot = -396309.0661 BOND = 1380.8231 ANGLE = 3753.6125 DIHED = 5373.2214 1-4 NB = 1788.2908 1-4 EEL = 24297.8828 VDWAALS = 52453.3762 EELEC = -485356.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 184221.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318174.8108 EKtot = 78083.3272 EPtot = -396258.1380 BOND = 1371.3892 ANGLE = 3731.1640 DIHED = 5387.5053 1-4 NB = 1779.7339 1-4 EEL = 24412.5902 VDWAALS = 52864.5211 EELEC = -485805.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 184222.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318176.2621 EKtot = 77948.8132 EPtot = -396125.0753 BOND = 1409.9976 ANGLE = 3741.9186 DIHED = 5379.9633 1-4 NB = 1791.1745 1-4 EEL = 24303.8291 VDWAALS = 52275.9523 EELEC = -485027.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 184223.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318176.0438 EKtot = 78204.4019 EPtot = -396380.4457 BOND = 1408.7377 ANGLE = 3762.6888 DIHED = 5383.3396 1-4 NB = 1809.9255 1-4 EEL = 24342.7018 VDWAALS = 52141.5766 EELEC = -485229.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 184224.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318174.5622 EKtot = 77831.3476 EPtot = -396005.9098 BOND = 1417.4679 ANGLE = 3738.7803 DIHED = 5382.9552 1-4 NB = 1757.8815 1-4 EEL = 24349.1472 VDWAALS = 52154.5602 EELEC = -484806.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 184225.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318174.4471 EKtot = 77980.9556 EPtot = -396155.4027 BOND = 1420.7837 ANGLE = 3755.3871 DIHED = 5408.6852 1-4 NB = 1745.4740 1-4 EEL = 24337.7844 VDWAALS = 52290.9452 EELEC = -485114.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 184226.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318173.9468 EKtot = 78032.9968 EPtot = -396206.9436 BOND = 1401.4979 ANGLE = 3764.3863 DIHED = 5381.9575 1-4 NB = 1766.1515 1-4 EEL = 24296.2192 VDWAALS = 52827.9799 EELEC = -485645.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 184227.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318174.5700 EKtot = 78256.6889 EPtot = -396431.2590 BOND = 1374.5985 ANGLE = 3750.8896 DIHED = 5371.3011 1-4 NB = 1818.3192 1-4 EEL = 24310.4547 VDWAALS = 52720.2160 EELEC = -485777.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 184228.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318175.7865 EKtot = 78016.6901 EPtot = -396192.4766 BOND = 1420.4213 ANGLE = 3762.5043 DIHED = 5401.0393 1-4 NB = 1759.1995 1-4 EEL = 24276.0876 VDWAALS = 52640.7754 EELEC = -485452.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 184229.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318174.6992 EKtot = 78033.9579 EPtot = -396208.6572 BOND = 1403.3598 ANGLE = 3716.3750 DIHED = 5441.6005 1-4 NB = 1783.8190 1-4 EEL = 24316.3639 VDWAALS = 52522.8624 EELEC = -485393.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 184230.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318175.4021 EKtot = 77870.2266 EPtot = -396045.6287 BOND = 1399.9249 ANGLE = 3706.7224 DIHED = 5419.5217 1-4 NB = 1769.9899 1-4 EEL = 24339.0102 VDWAALS = 52648.4819 EELEC = -485329.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 184231.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.1926 EKtot = 78212.8447 EPtot = -396389.0373 BOND = 1392.1300 ANGLE = 3786.1733 DIHED = 5349.4775 1-4 NB = 1775.6259 1-4 EEL = 24363.4962 VDWAALS = 52758.9043 EELEC = -485814.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 184232.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318174.5218 EKtot = 78425.4375 EPtot = -396599.9593 BOND = 1364.5107 ANGLE = 3805.8678 DIHED = 5379.3772 1-4 NB = 1777.6286 1-4 EEL = 24288.9486 VDWAALS = 52256.0960 EELEC = -485472.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 184233.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318176.3726 EKtot = 78233.3475 EPtot = -396409.7201 BOND = 1404.8176 ANGLE = 3686.5041 DIHED = 5366.4472 1-4 NB = 1771.3009 1-4 EEL = 24347.6755 VDWAALS = 52828.4483 EELEC = -485814.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 184234.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318177.0137 EKtot = 78238.9528 EPtot = -396415.9666 BOND = 1326.1649 ANGLE = 3705.1209 DIHED = 5372.9208 1-4 NB = 1802.2091 1-4 EEL = 24360.1779 VDWAALS = 52392.3565 EELEC = -485374.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 184235.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318175.1870 EKtot = 78142.0088 EPtot = -396317.1958 BOND = 1397.3367 ANGLE = 3756.9721 DIHED = 5379.3885 1-4 NB = 1791.7741 1-4 EEL = 24349.0108 VDWAALS = 52718.7350 EELEC = -485710.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 184236.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318175.3716 EKtot = 78090.0116 EPtot = -396265.3832 BOND = 1341.7359 ANGLE = 3708.7806 DIHED = 5355.7015 1-4 NB = 1785.9254 1-4 EEL = 24402.8924 VDWAALS = 52111.3886 EELEC = -484971.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 184237.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318175.6793 EKtot = 78047.7659 EPtot = -396223.4451 BOND = 1393.9122 ANGLE = 3767.2545 DIHED = 5379.8840 1-4 NB = 1768.5882 1-4 EEL = 24375.3482 VDWAALS = 52598.7281 EELEC = -485507.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 184238.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318175.4282 EKtot = 78145.6315 EPtot = -396321.0598 BOND = 1414.5396 ANGLE = 3698.3253 DIHED = 5379.8654 1-4 NB = 1781.3096 1-4 EEL = 24353.5121 VDWAALS = 52385.1555 EELEC = -485333.7672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 184239.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318175.5556 EKtot = 78255.6723 EPtot = -396431.2280 BOND = 1369.6300 ANGLE = 3705.1261 DIHED = 5376.4574 1-4 NB = 1783.1007 1-4 EEL = 24399.8387 VDWAALS = 52519.9354 EELEC = -485585.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 184240.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318175.5065 EKtot = 77823.4471 EPtot = -395998.9536 BOND = 1316.6994 ANGLE = 3722.6064 DIHED = 5379.2801 1-4 NB = 1809.0871 1-4 EEL = 24392.5474 VDWAALS = 52333.6414 EELEC = -484952.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 184241.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318176.8223 EKtot = 78286.1219 EPtot = -396462.9442 BOND = 1401.5063 ANGLE = 3633.4175 DIHED = 5410.5052 1-4 NB = 1790.6254 1-4 EEL = 24330.9280 VDWAALS = 53049.1573 EELEC = -486079.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 184242.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318173.5231 EKtot = 77831.9665 EPtot = -396005.4896 BOND = 1413.7865 ANGLE = 3787.7954 DIHED = 5354.7650 1-4 NB = 1790.8469 1-4 EEL = 24320.7469 VDWAALS = 52334.6954 EELEC = -485008.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 184243.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318174.6294 EKtot = 78140.1921 EPtot = -396314.8215 BOND = 1358.0858 ANGLE = 3779.3903 DIHED = 5392.7149 1-4 NB = 1770.5528 1-4 EEL = 24315.6181 VDWAALS = 53086.1704 EELEC = -486017.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 184244.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318175.3813 EKtot = 77959.5583 EPtot = -396134.9396 BOND = 1366.9928 ANGLE = 3697.3668 DIHED = 5378.8549 1-4 NB = 1814.4509 1-4 EEL = 24306.3973 VDWAALS = 52321.3637 EELEC = -485020.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 184245.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318176.2619 EKtot = 78129.5763 EPtot = -396305.8383 BOND = 1381.5901 ANGLE = 3697.7154 DIHED = 5356.7376 1-4 NB = 1796.1667 1-4 EEL = 24413.0333 VDWAALS = 52342.8091 EELEC = -485293.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 184246.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318174.2911 EKtot = 77906.8586 EPtot = -396081.1497 BOND = 1357.9864 ANGLE = 3772.2641 DIHED = 5364.2838 1-4 NB = 1786.6621 1-4 EEL = 24366.0161 VDWAALS = 51920.7655 EELEC = -484649.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 184247.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318176.5050 EKtot = 77969.7892 EPtot = -396146.2942 BOND = 1385.8081 ANGLE = 3726.0987 DIHED = 5372.3352 1-4 NB = 1810.0344 1-4 EEL = 24336.2000 VDWAALS = 52432.9230 EELEC = -485209.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 184248.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318177.2816 EKtot = 78321.1723 EPtot = -396498.4539 BOND = 1452.9555 ANGLE = 3635.8504 DIHED = 5318.4606 1-4 NB = 1792.1646 1-4 EEL = 24327.1983 VDWAALS = 52085.2524 EELEC = -485110.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 184249.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.4056 EKtot = 77966.5395 EPtot = -396141.9452 BOND = 1407.1668 ANGLE = 3729.0108 DIHED = 5376.3607 1-4 NB = 1742.8221 1-4 EEL = 24357.7330 VDWAALS = 52476.5453 EELEC = -485231.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 184250.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318175.7663 EKtot = 78148.8090 EPtot = -396324.5753 BOND = 1408.3275 ANGLE = 3733.1690 DIHED = 5410.5170 1-4 NB = 1752.1958 1-4 EEL = 24306.3396 VDWAALS = 52520.4021 EELEC = -485455.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 184251.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318175.6192 EKtot = 78026.0821 EPtot = -396201.7013 BOND = 1381.8997 ANGLE = 3737.9477 DIHED = 5408.7705 1-4 NB = 1778.4659 1-4 EEL = 24288.3839 VDWAALS = 52580.9807 EELEC = -485378.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 184252.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318175.5348 EKtot = 77942.3961 EPtot = -396117.9309 BOND = 1427.2723 ANGLE = 3802.2136 DIHED = 5344.0555 1-4 NB = 1757.3456 1-4 EEL = 24273.9162 VDWAALS = 52372.7009 EELEC = -485095.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 184253.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318174.6797 EKtot = 78059.0598 EPtot = -396233.7395 BOND = 1397.0060 ANGLE = 3764.3776 DIHED = 5350.1323 1-4 NB = 1778.1876 1-4 EEL = 24383.7653 VDWAALS = 52971.7581 EELEC = -485878.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 184254.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318174.1613 EKtot = 77725.2610 EPtot = -395899.4222 BOND = 1428.6060 ANGLE = 3725.6070 DIHED = 5385.3875 1-4 NB = 1782.3710 1-4 EEL = 24389.8050 VDWAALS = 52625.8727 EELEC = -485237.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 184255.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318174.6951 EKtot = 77657.4244 EPtot = -395832.1194 BOND = 1369.3546 ANGLE = 3738.2587 DIHED = 5348.9550 1-4 NB = 1808.7001 1-4 EEL = 24319.4696 VDWAALS = 52199.2239 EELEC = -484616.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 184256.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318176.8225 EKtot = 78300.7130 EPtot = -396477.5354 BOND = 1415.3659 ANGLE = 3645.1166 DIHED = 5391.3200 1-4 NB = 1803.8467 1-4 EEL = 24377.9332 VDWAALS = 52347.4922 EELEC = -485458.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 184257.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318175.1120 EKtot = 78403.3059 EPtot = -396578.4178 BOND = 1375.3388 ANGLE = 3693.3982 DIHED = 5382.1090 1-4 NB = 1790.0429 1-4 EEL = 24366.0096 VDWAALS = 52184.6528 EELEC = -485369.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 184258.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318175.5478 EKtot = 78119.2946 EPtot = -396294.8424 BOND = 1444.3923 ANGLE = 3654.3693 DIHED = 5401.1510 1-4 NB = 1789.4114 1-4 EEL = 24385.5861 VDWAALS = 52648.7882 EELEC = -485618.5408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 184259.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318174.6258 EKtot = 77826.7765 EPtot = -396001.4024 BOND = 1388.4691 ANGLE = 3760.2677 DIHED = 5443.4027 1-4 NB = 1790.9508 1-4 EEL = 24372.4449 VDWAALS = 52786.3941 EELEC = -485543.3317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 184260.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318177.8890 EKtot = 78130.4937 EPtot = -396308.3827 BOND = 1447.5834 ANGLE = 3668.7986 DIHED = 5382.8238 1-4 NB = 1796.9549 1-4 EEL = 24407.7760 VDWAALS = 52463.7207 EELEC = -485476.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 184261.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318174.6769 EKtot = 77875.4473 EPtot = -396050.1242 BOND = 1370.1579 ANGLE = 3785.6763 DIHED = 5412.6715 1-4 NB = 1789.8771 1-4 EEL = 24363.9949 VDWAALS = 52441.1215 EELEC = -485213.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 184262.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318176.1297 EKtot = 78074.1485 EPtot = -396250.2783 BOND = 1398.6662 ANGLE = 3795.3556 DIHED = 5346.3109 1-4 NB = 1768.9363 1-4 EEL = 24314.8830 VDWAALS = 52855.2436 EELEC = -485729.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 184263.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318175.7643 EKtot = 78121.3431 EPtot = -396297.1074 BOND = 1378.6244 ANGLE = 3653.0786 DIHED = 5355.2776 1-4 NB = 1824.0144 1-4 EEL = 24356.9742 VDWAALS = 52244.0651 EELEC = -485109.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 184264.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318174.4712 EKtot = 78180.0917 EPtot = -396354.5629 BOND = 1395.5151 ANGLE = 3795.2228 DIHED = 5398.4276 1-4 NB = 1797.8147 1-4 EEL = 24347.0350 VDWAALS = 52183.2918 EELEC = -485271.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 184265.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318175.4352 EKtot = 77948.2475 EPtot = -396123.6827 BOND = 1402.5125 ANGLE = 3784.8599 DIHED = 5380.4727 1-4 NB = 1753.1784 1-4 EEL = 24309.3431 VDWAALS = 52288.8689 EELEC = -485042.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 184266.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318174.3119 EKtot = 77962.8851 EPtot = -396137.1970 BOND = 1389.2499 ANGLE = 3758.5204 DIHED = 5369.0428 1-4 NB = 1797.5532 1-4 EEL = 24405.8747 VDWAALS = 52382.0010 EELEC = -485239.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 184267.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318175.9551 EKtot = 77924.3426 EPtot = -396100.2977 BOND = 1393.9499 ANGLE = 3750.4553 DIHED = 5364.0227 1-4 NB = 1760.6194 1-4 EEL = 24235.4131 VDWAALS = 52222.6905 EELEC = -484827.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 184268.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318174.4150 EKtot = 77845.1671 EPtot = -396019.5821 BOND = 1419.3276 ANGLE = 3771.4745 DIHED = 5394.8583 1-4 NB = 1795.0504 1-4 EEL = 24351.3780 VDWAALS = 52329.6010 EELEC = -485081.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 184269.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318175.9317 EKtot = 77788.2556 EPtot = -395964.1873 BOND = 1397.8231 ANGLE = 3743.4871 DIHED = 5369.0221 1-4 NB = 1796.3055 1-4 EEL = 24289.8726 VDWAALS = 51949.5139 EELEC = -484510.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 184270.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318176.7602 EKtot = 78444.6685 EPtot = -396621.4287 BOND = 1427.0620 ANGLE = 3659.4049 DIHED = 5364.2162 1-4 NB = 1806.3622 1-4 EEL = 24375.1354 VDWAALS = 52138.7398 EELEC = -485392.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 184271.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318175.9066 EKtot = 77783.8005 EPtot = -395959.7072 BOND = 1395.3565 ANGLE = 3778.0985 DIHED = 5376.0206 1-4 NB = 1785.0232 1-4 EEL = 24292.5239 VDWAALS = 52334.9183 EELEC = -484921.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 184272.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318175.6722 EKtot = 78182.7403 EPtot = -396358.4126 BOND = 1382.2734 ANGLE = 3759.0300 DIHED = 5380.9850 1-4 NB = 1817.9086 1-4 EEL = 24353.6430 VDWAALS = 52819.8429 EELEC = -485872.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 184273.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318175.8908 EKtot = 78487.6401 EPtot = -396663.5309 BOND = 1422.8609 ANGLE = 3759.4017 DIHED = 5401.1608 1-4 NB = 1760.7702 1-4 EEL = 24379.9763 VDWAALS = 52391.6198 EELEC = -485779.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 184274.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318175.2442 EKtot = 78205.1908 EPtot = -396380.4350 BOND = 1416.7684 ANGLE = 3814.6319 DIHED = 5394.5662 1-4 NB = 1764.9188 1-4 EEL = 24312.0277 VDWAALS = 52471.3921 EELEC = -485554.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 184275.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318175.1458 EKtot = 78304.5669 EPtot = -396479.7127 BOND = 1389.4475 ANGLE = 3764.4792 DIHED = 5380.5495 1-4 NB = 1789.0442 1-4 EEL = 24383.9955 VDWAALS = 52341.5391 EELEC = -485528.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 184276.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318175.3110 EKtot = 78172.9102 EPtot = -396348.2212 BOND = 1421.1174 ANGLE = 3754.1048 DIHED = 5354.3847 1-4 NB = 1829.4264 1-4 EEL = 24332.7992 VDWAALS = 52639.6458 EELEC = -485679.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 184277.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318175.5991 EKtot = 78044.0137 EPtot = -396219.6128 BOND = 1418.6347 ANGLE = 3750.7587 DIHED = 5446.5494 1-4 NB = 1805.3121 1-4 EEL = 24354.8017 VDWAALS = 53014.1292 EELEC = -486009.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 184278.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318175.7646 EKtot = 78256.7791 EPtot = -396432.5437 BOND = 1429.5368 ANGLE = 3806.2783 DIHED = 5423.4213 1-4 NB = 1769.9325 1-4 EEL = 24245.5107 VDWAALS = 52646.0007 EELEC = -485753.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 184279.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318174.5642 EKtot = 77889.1250 EPtot = -396063.6892 BOND = 1413.1911 ANGLE = 3774.6165 DIHED = 5384.9819 1-4 NB = 1772.6486 1-4 EEL = 24263.9394 VDWAALS = 52374.0125 EELEC = -485047.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 184280.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318173.6376 EKtot = 77942.9569 EPtot = -396116.5945 BOND = 1426.5947 ANGLE = 3730.9002 DIHED = 5416.9294 1-4 NB = 1793.6308 1-4 EEL = 24246.0189 VDWAALS = 52284.5754 EELEC = -485015.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 184281.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318175.6499 EKtot = 78165.4828 EPtot = -396341.1327 BOND = 1378.2777 ANGLE = 3712.9165 DIHED = 5397.7630 1-4 NB = 1787.9741 1-4 EEL = 24323.8773 VDWAALS = 52393.0509 EELEC = -485334.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 184282.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.1981 EKtot = 78024.8838 EPtot = -396199.0819 BOND = 1394.1685 ANGLE = 3790.0064 DIHED = 5373.3741 1-4 NB = 1793.4288 1-4 EEL = 24357.0224 VDWAALS = 52959.7884 EELEC = -485866.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 184283.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318174.8788 EKtot = 78199.0951 EPtot = -396373.9739 BOND = 1397.0164 ANGLE = 3778.0267 DIHED = 5377.1401 1-4 NB = 1787.8712 1-4 EEL = 24310.0698 VDWAALS = 52380.6525 EELEC = -485404.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 184284.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318175.3834 EKtot = 78168.0553 EPtot = -396343.4387 BOND = 1383.3039 ANGLE = 3754.7239 DIHED = 5376.6925 1-4 NB = 1779.7946 1-4 EEL = 24308.5395 VDWAALS = 52158.1612 EELEC = -485104.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 184285.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318175.4066 EKtot = 77977.0389 EPtot = -396152.4455 BOND = 1365.4371 ANGLE = 3758.0126 DIHED = 5375.8298 1-4 NB = 1811.3068 1-4 EEL = 24375.6907 VDWAALS = 51992.6448 EELEC = -484831.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 184286.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318173.3014 EKtot = 77860.7089 EPtot = -396034.0104 BOND = 1427.9774 ANGLE = 3743.1824 DIHED = 5410.0562 1-4 NB = 1790.2105 1-4 EEL = 24254.8101 VDWAALS = 51999.3635 EELEC = -484659.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 184287.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318176.0029 EKtot = 77927.9201 EPtot = -396103.9230 BOND = 1382.3137 ANGLE = 3772.1755 DIHED = 5408.9437 1-4 NB = 1799.3274 1-4 EEL = 24281.0787 VDWAALS = 51851.2880 EELEC = -484599.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 184288.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318175.8583 EKtot = 78352.8728 EPtot = -396528.7312 BOND = 1389.5429 ANGLE = 3714.9465 DIHED = 5382.1077 1-4 NB = 1807.2667 1-4 EEL = 24320.7909 VDWAALS = 52460.5594 EELEC = -485603.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 184289.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318175.1136 EKtot = 78210.7169 EPtot = -396385.8305 BOND = 1389.0124 ANGLE = 3753.3338 DIHED = 5337.5960 1-4 NB = 1806.8046 1-4 EEL = 24342.7530 VDWAALS = 52155.4837 EELEC = -485170.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 184290.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318175.8835 EKtot = 78327.1813 EPtot = -396503.0648 BOND = 1409.3354 ANGLE = 3726.2256 DIHED = 5418.0558 1-4 NB = 1769.6981 1-4 EEL = 24366.3936 VDWAALS = 52348.0382 EELEC = -485540.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 184291.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318173.7619 EKtot = 77728.5580 EPtot = -395902.3199 BOND = 1432.8221 ANGLE = 3721.4917 DIHED = 5389.4799 1-4 NB = 1763.0862 1-4 EEL = 24313.0660 VDWAALS = 52187.5118 EELEC = -484709.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 184292.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318173.3893 EKtot = 77678.9988 EPtot = -395852.3881 BOND = 1402.2569 ANGLE = 3780.7123 DIHED = 5389.7089 1-4 NB = 1797.9013 1-4 EEL = 24374.2424 VDWAALS = 51855.5174 EELEC = -484452.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 184293.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318174.4617 EKtot = 77867.7638 EPtot = -396042.2254 BOND = 1408.2077 ANGLE = 3835.6912 DIHED = 5362.4417 1-4 NB = 1769.5692 1-4 EEL = 24286.4806 VDWAALS = 52264.5170 EELEC = -484969.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 184294.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318173.7622 EKtot = 77956.9648 EPtot = -396130.7270 BOND = 1427.4436 ANGLE = 3734.2018 DIHED = 5413.7827 1-4 NB = 1812.0174 1-4 EEL = 24353.7047 VDWAALS = 52414.9189 EELEC = -485286.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 184295.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318174.9749 EKtot = 78132.9543 EPtot = -396307.9292 BOND = 1402.1154 ANGLE = 3873.1096 DIHED = 5350.5874 1-4 NB = 1787.5317 1-4 EEL = 24352.9102 VDWAALS = 52652.6090 EELEC = -485726.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 184296.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318176.5009 EKtot = 78014.6896 EPtot = -396191.1906 BOND = 1418.0518 ANGLE = 3747.2333 DIHED = 5350.2327 1-4 NB = 1800.4705 1-4 EEL = 24293.0156 VDWAALS = 52302.1686 EELEC = -485102.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 184297.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318175.7072 EKtot = 78243.4343 EPtot = -396419.1415 BOND = 1474.6219 ANGLE = 3793.2521 DIHED = 5361.4164 1-4 NB = 1796.9814 1-4 EEL = 24351.2318 VDWAALS = 52526.7155 EELEC = -485723.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 184298.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318174.8151 EKtot = 77980.6709 EPtot = -396155.4860 BOND = 1451.3087 ANGLE = 3721.1997 DIHED = 5361.6260 1-4 NB = 1849.7277 1-4 EEL = 24348.5757 VDWAALS = 52863.7128 EELEC = -485751.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 184299.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318176.9995 EKtot = 78594.2222 EPtot = -396771.2217 BOND = 1341.5714 ANGLE = 3714.2474 DIHED = 5372.2147 1-4 NB = 1795.1335 1-4 EEL = 24394.7529 VDWAALS = 52658.2543 EELEC = -486047.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 184300.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318175.3261 EKtot = 77767.6702 EPtot = -395942.9963 BOND = 1362.4571 ANGLE = 3747.3714 DIHED = 5413.3273 1-4 NB = 1802.3883 1-4 EEL = 24300.4537 VDWAALS = 51825.7642 EELEC = -484394.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 184301.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318175.8782 EKtot = 78290.7866 EPtot = -396466.6648 BOND = 1426.5066 ANGLE = 3747.1358 DIHED = 5363.8531 1-4 NB = 1777.7153 1-4 EEL = 24385.9769 VDWAALS = 52776.9045 EELEC = -485944.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 184302.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318178.1447 EKtot = 78424.9340 EPtot = -396603.0786 BOND = 1409.4033 ANGLE = 3701.3406 DIHED = 5413.3543 1-4 NB = 1784.1132 1-4 EEL = 24306.6606 VDWAALS = 52254.8088 EELEC = -485472.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 184303.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318175.8482 EKtot = 78085.7874 EPtot = -396261.6356 BOND = 1386.7834 ANGLE = 3748.7130 DIHED = 5395.6503 1-4 NB = 1794.0736 1-4 EEL = 24385.1530 VDWAALS = 52165.7754 EELEC = -485137.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 184304.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318176.4541 EKtot = 78279.4287 EPtot = -396455.8827 BOND = 1404.9804 ANGLE = 3695.3841 DIHED = 5390.9777 1-4 NB = 1765.3546 1-4 EEL = 24331.6091 VDWAALS = 53148.8386 EELEC = -486193.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 184305.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318176.6796 EKtot = 78113.7140 EPtot = -396290.3935 BOND = 1378.5608 ANGLE = 3748.0817 DIHED = 5381.2188 1-4 NB = 1781.8925 1-4 EEL = 24343.4843 VDWAALS = 52856.8811 EELEC = -485780.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 184306.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318175.5887 EKtot = 77923.2818 EPtot = -396098.8706 BOND = 1448.1403 ANGLE = 3724.4554 DIHED = 5399.0160 1-4 NB = 1757.0216 1-4 EEL = 24340.2061 VDWAALS = 51992.6552 EELEC = -484760.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 184307.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.5133 EKtot = 78011.0351 EPtot = -396185.5484 BOND = 1361.0902 ANGLE = 3759.5261 DIHED = 5337.2204 1-4 NB = 1777.4687 1-4 EEL = 24401.1353 VDWAALS = 52417.9879 EELEC = -485239.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 184308.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318174.9165 EKtot = 77985.9056 EPtot = -396160.8221 BOND = 1414.4268 ANGLE = 3766.6851 DIHED = 5359.3738 1-4 NB = 1792.7194 1-4 EEL = 24344.2525 VDWAALS = 52373.7219 EELEC = -485212.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 184309.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318176.9304 EKtot = 78235.4719 EPtot = -396412.4023 BOND = 1414.4096 ANGLE = 3688.2973 DIHED = 5401.0420 1-4 NB = 1797.1814 1-4 EEL = 24361.6236 VDWAALS = 52250.2154 EELEC = -485325.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 184310.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318175.9877 EKtot = 77883.2712 EPtot = -396059.2589 BOND = 1389.7823 ANGLE = 3756.3027 DIHED = 5329.1734 1-4 NB = 1805.3629 1-4 EEL = 24310.5626 VDWAALS = 52285.0962 EELEC = -484935.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 184311.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318175.8975 EKtot = 78395.2905 EPtot = -396571.1881 BOND = 1451.1683 ANGLE = 3771.2565 DIHED = 5374.0488 1-4 NB = 1777.4854 1-4 EEL = 24289.3977 VDWAALS = 52444.7258 EELEC = -485679.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 184312.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318175.8599 EKtot = 78244.9825 EPtot = -396420.8423 BOND = 1432.1460 ANGLE = 3654.1894 DIHED = 5373.1129 1-4 NB = 1778.3498 1-4 EEL = 24335.1883 VDWAALS = 52412.9315 EELEC = -485406.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 184313.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318175.6607 EKtot = 78111.9518 EPtot = -396287.6125 BOND = 1458.4315 ANGLE = 3691.5254 DIHED = 5415.6224 1-4 NB = 1788.3517 1-4 EEL = 24314.6561 VDWAALS = 52008.0515 EELEC = -484964.2511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 184314.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318175.8654 EKtot = 78385.8282 EPtot = -396561.6936 BOND = 1388.0280 ANGLE = 3691.8002 DIHED = 5356.3093 1-4 NB = 1802.8790 1-4 EEL = 24344.6725 VDWAALS = 52643.7886 EELEC = -485789.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 184315.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318174.4853 EKtot = 78218.9811 EPtot = -396393.4664 BOND = 1358.9201 ANGLE = 3706.9272 DIHED = 5395.4181 1-4 NB = 1745.8302 1-4 EEL = 24308.1600 VDWAALS = 52169.2806 EELEC = -485078.0026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 184316.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318176.5120 EKtot = 77946.4194 EPtot = -396122.9314 BOND = 1370.8141 ANGLE = 3704.6492 DIHED = 5401.5701 1-4 NB = 1758.1325 1-4 EEL = 24399.2587 VDWAALS = 52964.6506 EELEC = -485722.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 184317.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318174.1333 EKtot = 77794.4149 EPtot = -395968.5482 BOND = 1391.5650 ANGLE = 3750.4167 DIHED = 5342.8346 1-4 NB = 1794.1362 1-4 EEL = 24303.3926 VDWAALS = 52250.0680 EELEC = -484800.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 184318.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318176.0022 EKtot = 78139.6745 EPtot = -396315.6767 BOND = 1361.6865 ANGLE = 3750.4198 DIHED = 5349.0985 1-4 NB = 1782.1891 1-4 EEL = 24332.5358 VDWAALS = 52330.3782 EELEC = -485221.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 184319.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318174.5113 EKtot = 78039.3576 EPtot = -396213.8688 BOND = 1431.6217 ANGLE = 3769.1089 DIHED = 5389.6377 1-4 NB = 1753.6163 1-4 EEL = 24326.6112 VDWAALS = 52329.8275 EELEC = -485214.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 184320.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318176.8442 EKtot = 78174.4607 EPtot = -396351.3048 BOND = 1390.3949 ANGLE = 3664.5131 DIHED = 5391.4578 1-4 NB = 1776.9886 1-4 EEL = 24356.4653 VDWAALS = 52262.0293 EELEC = -485193.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 184321.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318174.9994 EKtot = 78150.7159 EPtot = -396325.7153 BOND = 1419.3998 ANGLE = 3646.4452 DIHED = 5404.7265 1-4 NB = 1787.9750 1-4 EEL = 24375.6337 VDWAALS = 52539.1664 EELEC = -485499.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 184322.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318173.5398 EKtot = 78112.3991 EPtot = -396285.9388 BOND = 1416.2780 ANGLE = 3683.9605 DIHED = 5358.6536 1-4 NB = 1809.2377 1-4 EEL = 24331.1097 VDWAALS = 51999.3138 EELEC = -484884.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 184323.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318175.2432 EKtot = 78013.6268 EPtot = -396188.8700 BOND = 1392.6798 ANGLE = 3634.4532 DIHED = 5345.1222 1-4 NB = 1787.5523 1-4 EEL = 24274.6779 VDWAALS = 52124.4681 EELEC = -484747.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 184324.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318177.1208 EKtot = 78260.8756 EPtot = -396437.9964 BOND = 1336.4226 ANGLE = 3664.1574 DIHED = 5386.2261 1-4 NB = 1774.8804 1-4 EEL = 24350.7065 VDWAALS = 52010.1471 EELEC = -484960.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 184325.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318176.1001 EKtot = 78361.7364 EPtot = -396537.8364 BOND = 1331.2859 ANGLE = 3698.5779 DIHED = 5366.8902 1-4 NB = 1801.6683 1-4 EEL = 24321.0957 VDWAALS = 52874.4986 EELEC = -485931.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 184326.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318176.7288 EKtot = 78234.1925 EPtot = -396410.9213 BOND = 1318.4387 ANGLE = 3723.7323 DIHED = 5330.5360 1-4 NB = 1809.0180 1-4 EEL = 24335.2140 VDWAALS = 52093.9052 EELEC = -485021.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 184327.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318174.5146 EKtot = 78004.9034 EPtot = -396179.4180 BOND = 1393.5455 ANGLE = 3725.5561 DIHED = 5332.4289 1-4 NB = 1760.6122 1-4 EEL = 24289.9676 VDWAALS = 52482.7758 EELEC = -485164.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 184328.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318175.9693 EKtot = 78201.1774 EPtot = -396377.1467 BOND = 1335.3989 ANGLE = 3718.6204 DIHED = 5322.8268 1-4 NB = 1807.1086 1-4 EEL = 24321.8441 VDWAALS = 52476.6618 EELEC = -485359.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 184329.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318174.9639 EKtot = 77889.4129 EPtot = -396064.3768 BOND = 1382.1901 ANGLE = 3717.0845 DIHED = 5414.1149 1-4 NB = 1839.9831 1-4 EEL = 24300.6167 VDWAALS = 52643.4336 EELEC = -485361.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 184330.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318176.5916 EKtot = 78322.2660 EPtot = -396498.8576 BOND = 1368.7264 ANGLE = 3705.5270 DIHED = 5403.7758 1-4 NB = 1812.4960 1-4 EEL = 24309.5741 VDWAALS = 52111.2753 EELEC = -485210.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 184331.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318175.5772 EKtot = 78079.5673 EPtot = -396255.1445 BOND = 1412.9301 ANGLE = 3715.8460 DIHED = 5383.8807 1-4 NB = 1794.1229 1-4 EEL = 24307.5088 VDWAALS = 51949.5314 EELEC = -484818.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 184332.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318175.2210 EKtot = 78212.0778 EPtot = -396387.2989 BOND = 1365.3150 ANGLE = 3800.3176 DIHED = 5344.8438 1-4 NB = 1807.6999 1-4 EEL = 24288.8663 VDWAALS = 52416.2561 EELEC = -485410.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 184333.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318175.6613 EKtot = 78109.6447 EPtot = -396285.3060 BOND = 1378.1571 ANGLE = 3800.8299 DIHED = 5414.5788 1-4 NB = 1808.4581 1-4 EEL = 24320.5229 VDWAALS = 52454.8195 EELEC = -485462.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 184334.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318176.9782 EKtot = 77826.1047 EPtot = -396003.0829 BOND = 1427.3629 ANGLE = 3664.7186 DIHED = 5373.5643 1-4 NB = 1799.9318 1-4 EEL = 24301.0106 VDWAALS = 52399.6380 EELEC = -484969.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 184335.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318175.5946 EKtot = 78319.4381 EPtot = -396495.0326 BOND = 1407.9651 ANGLE = 3715.6374 DIHED = 5374.0757 1-4 NB = 1790.9002 1-4 EEL = 24360.2377 VDWAALS = 52275.1759 EELEC = -485419.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 184336.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318175.9075 EKtot = 77969.8053 EPtot = -396145.7128 BOND = 1379.0396 ANGLE = 3745.6896 DIHED = 5368.5841 1-4 NB = 1769.9213 1-4 EEL = 24286.0907 VDWAALS = 52239.4160 EELEC = -484934.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 184337.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318174.9462 EKtot = 78166.0304 EPtot = -396340.9766 BOND = 1447.2456 ANGLE = 3769.3882 DIHED = 5367.4285 1-4 NB = 1784.4636 1-4 EEL = 24238.8813 VDWAALS = 52342.3567 EELEC = -485290.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 184338.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318174.6088 EKtot = 77994.6531 EPtot = -396169.2619 BOND = 1406.3058 ANGLE = 3759.2443 DIHED = 5383.6502 1-4 NB = 1806.7462 1-4 EEL = 24291.2012 VDWAALS = 52304.0509 EELEC = -485120.4606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 184339.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318176.1940 EKtot = 78300.6180 EPtot = -396476.8120 BOND = 1418.4075 ANGLE = 3761.2774 DIHED = 5375.5598 1-4 NB = 1813.7077 1-4 EEL = 24358.2666 VDWAALS = 52122.7868 EELEC = -485326.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 184340.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318175.2360 EKtot = 77764.8499 EPtot = -395940.0859 BOND = 1336.6085 ANGLE = 3774.5601 DIHED = 5394.6772 1-4 NB = 1812.3036 1-4 EEL = 24364.6480 VDWAALS = 52449.9165 EELEC = -485072.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 184341.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318175.1836 EKtot = 78085.9952 EPtot = -396261.1787 BOND = 1465.0764 ANGLE = 3689.0540 DIHED = 5325.9776 1-4 NB = 1782.1312 1-4 EEL = 24271.0782 VDWAALS = 52264.2111 EELEC = -485058.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7005E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 184342.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318175.2246 EKtot = 78089.0890 EPtot = -396264.3136 BOND = 1405.6643 ANGLE = 3658.9918 DIHED = 5319.1554 1-4 NB = 1824.0254 1-4 EEL = 24296.7800 VDWAALS = 52521.0976 EELEC = -485290.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 184343.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -318174.5082 EKtot = 77615.1473 EPtot = -395789.6555 BOND = 1421.3609 ANGLE = 3712.4605 DIHED = 5386.7099 1-4 NB = 1792.7394 1-4 EEL = 24342.6911 VDWAALS = 52022.2832 EELEC = -484467.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 184344.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318175.6147 EKtot = 78132.9209 EPtot = -396308.5356 BOND = 1344.3211 ANGLE = 3666.8496 DIHED = 5394.8039 1-4 NB = 1800.9523 1-4 EEL = 24357.5449 VDWAALS = 52525.3658 EELEC = -485398.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 184345.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318175.4121 EKtot = 78250.8242 EPtot = -396426.2363 BOND = 1361.2438 ANGLE = 3756.3140 DIHED = 5384.1765 1-4 NB = 1790.3559 1-4 EEL = 24291.4438 VDWAALS = 52838.6658 EELEC = -485848.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 184346.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318176.1199 EKtot = 77866.3296 EPtot = -396042.4496 BOND = 1384.4797 ANGLE = 3649.5314 DIHED = 5342.2922 1-4 NB = 1796.1429 1-4 EEL = 24386.5249 VDWAALS = 52156.4524 EELEC = -484757.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 184347.000 TEMP(K) = 299.65 PRESS = 0.0 Etot = -318175.1327 EKtot = 77607.8821 EPtot = -395783.0147 BOND = 1410.8518 ANGLE = 3689.4092 DIHED = 5339.9122 1-4 NB = 1798.6055 1-4 EEL = 24350.8680 VDWAALS = 52059.7419 EELEC = -484432.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 184348.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318175.6076 EKtot = 78136.0321 EPtot = -396311.6396 BOND = 1409.9321 ANGLE = 3717.6712 DIHED = 5391.9403 1-4 NB = 1755.6795 1-4 EEL = 24329.7310 VDWAALS = 52463.3282 EELEC = -485379.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 184349.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318175.4420 EKtot = 77844.3095 EPtot = -396019.7515 BOND = 1383.7639 ANGLE = 3753.4207 DIHED = 5361.1743 1-4 NB = 1792.1927 1-4 EEL = 24346.2856 VDWAALS = 52016.8226 EELEC = -484673.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 184350.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318177.0876 EKtot = 77922.8548 EPtot = -396099.9424 BOND = 1385.8967 ANGLE = 3624.6227 DIHED = 5332.8690 1-4 NB = 1799.3344 1-4 EEL = 24432.6206 VDWAALS = 52878.5374 EELEC = -485553.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 184351.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318175.7839 EKtot = 78198.7746 EPtot = -396374.5585 BOND = 1428.5280 ANGLE = 3702.5870 DIHED = 5327.2451 1-4 NB = 1813.5512 1-4 EEL = 24368.2128 VDWAALS = 52900.5453 EELEC = -485915.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 184352.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318174.5793 EKtot = 78337.1027 EPtot = -396511.6820 BOND = 1381.0308 ANGLE = 3811.9671 DIHED = 5355.6578 1-4 NB = 1777.8220 1-4 EEL = 24260.4538 VDWAALS = 52403.1564 EELEC = -485501.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 184353.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318175.3444 EKtot = 77809.9689 EPtot = -395985.3133 BOND = 1404.9607 ANGLE = 3746.4945 DIHED = 5388.2985 1-4 NB = 1794.8319 1-4 EEL = 24362.4665 VDWAALS = 52453.2222 EELEC = -485135.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 184354.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318174.0987 EKtot = 78048.4860 EPtot = -396222.5847 BOND = 1422.4059 ANGLE = 3745.6050 DIHED = 5393.6434 1-4 NB = 1773.3995 1-4 EEL = 24334.0278 VDWAALS = 52928.9863 EELEC = -485820.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 184355.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318175.4647 EKtot = 77933.8123 EPtot = -396109.2769 BOND = 1413.1301 ANGLE = 3708.4998 DIHED = 5387.5213 1-4 NB = 1771.8882 1-4 EEL = 24299.4470 VDWAALS = 52594.7006 EELEC = -485284.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 184356.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318177.7630 EKtot = 78152.5755 EPtot = -396330.3385 BOND = 1393.0631 ANGLE = 3671.8128 DIHED = 5420.4422 1-4 NB = 1818.2782 1-4 EEL = 24358.2157 VDWAALS = 52341.2934 EELEC = -485333.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 184357.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318175.7164 EKtot = 78151.8335 EPtot = -396327.5499 BOND = 1395.8859 ANGLE = 3719.3400 DIHED = 5396.5187 1-4 NB = 1794.3650 1-4 EEL = 24338.6695 VDWAALS = 52385.4550 EELEC = -485357.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 184358.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318174.0952 EKtot = 77836.2675 EPtot = -396010.3628 BOND = 1425.2422 ANGLE = 3754.2624 DIHED = 5354.1710 1-4 NB = 1789.8120 1-4 EEL = 24326.6025 VDWAALS = 52238.1599 EELEC = -484898.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 184359.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318176.9670 EKtot = 78115.9537 EPtot = -396292.9207 BOND = 1433.5391 ANGLE = 3686.1140 DIHED = 5404.9047 1-4 NB = 1799.5466 1-4 EEL = 24290.8155 VDWAALS = 52985.2649 EELEC = -485893.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 184360.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318177.4335 EKtot = 78481.1929 EPtot = -396658.6264 BOND = 1414.4190 ANGLE = 3742.7503 DIHED = 5359.2826 1-4 NB = 1768.8146 1-4 EEL = 24298.1375 VDWAALS = 52295.6013 EELEC = -485537.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 184361.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318176.1697 EKtot = 78252.1931 EPtot = -396428.3629 BOND = 1413.4656 ANGLE = 3769.3491 DIHED = 5378.8710 1-4 NB = 1799.0567 1-4 EEL = 24288.5010 VDWAALS = 52429.2409 EELEC = -485506.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 184362.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318175.2778 EKtot = 78323.8340 EPtot = -396499.1117 BOND = 1343.9338 ANGLE = 3781.1530 DIHED = 5367.6523 1-4 NB = 1798.7953 1-4 EEL = 24360.5447 VDWAALS = 52895.5286 EELEC = -486046.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 184363.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318175.6994 EKtot = 78062.0951 EPtot = -396237.7946 BOND = 1384.3649 ANGLE = 3731.9954 DIHED = 5351.9625 1-4 NB = 1805.8302 1-4 EEL = 24286.4566 VDWAALS = 52688.5952 EELEC = -485486.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 184364.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318174.9512 EKtot = 78155.9666 EPtot = -396330.9179 BOND = 1374.9935 ANGLE = 3733.5383 DIHED = 5343.1019 1-4 NB = 1791.4961 1-4 EEL = 24261.5675 VDWAALS = 52568.3760 EELEC = -485403.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 184365.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318174.0348 EKtot = 77842.3088 EPtot = -396016.3436 BOND = 1396.3141 ANGLE = 3645.4853 DIHED = 5331.6569 1-4 NB = 1777.6832 1-4 EEL = 24400.2823 VDWAALS = 51715.5947 EELEC = -484283.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 184366.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318174.6430 EKtot = 78169.5760 EPtot = -396344.2190 BOND = 1367.8038 ANGLE = 3746.1431 DIHED = 5361.5033 1-4 NB = 1799.8696 1-4 EEL = 24395.5242 VDWAALS = 52527.4720 EELEC = -485542.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 184367.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318173.8045 EKtot = 77972.4475 EPtot = -396146.2520 BOND = 1399.3929 ANGLE = 3677.7483 DIHED = 5343.3054 1-4 NB = 1785.1272 1-4 EEL = 24345.0137 VDWAALS = 52408.8943 EELEC = -485105.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 184368.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318174.8775 EKtot = 78125.7597 EPtot = -396300.6372 BOND = 1347.5653 ANGLE = 3635.5576 DIHED = 5332.4012 1-4 NB = 1801.0851 1-4 EEL = 24361.5842 VDWAALS = 52455.1506 EELEC = -485233.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 184369.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318173.5237 EKtot = 77802.5776 EPtot = -395976.1013 BOND = 1372.5542 ANGLE = 3705.2175 DIHED = 5398.0780 1-4 NB = 1806.8174 1-4 EEL = 24378.3521 VDWAALS = 52487.3460 EELEC = -485124.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 184370.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.8775 EKtot = 77978.1859 EPtot = -396153.0634 BOND = 1373.0553 ANGLE = 3621.2466 DIHED = 5378.4098 1-4 NB = 1797.3916 1-4 EEL = 24317.1008 VDWAALS = 52562.2509 EELEC = -485202.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 184371.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318175.4288 EKtot = 78234.7023 EPtot = -396410.1311 BOND = 1335.2243 ANGLE = 3676.7729 DIHED = 5389.7081 1-4 NB = 1784.6878 1-4 EEL = 24315.8434 VDWAALS = 52124.0647 EELEC = -485036.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 184372.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318175.9881 EKtot = 78171.3536 EPtot = -396347.3417 BOND = 1340.9307 ANGLE = 3792.2952 DIHED = 5388.9212 1-4 NB = 1753.5500 1-4 EEL = 24274.6171 VDWAALS = 53095.6324 EELEC = -485993.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 184373.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318174.2268 EKtot = 77792.1084 EPtot = -395966.3352 BOND = 1405.0560 ANGLE = 3836.1096 DIHED = 5378.4521 1-4 NB = 1751.8037 1-4 EEL = 24286.5820 VDWAALS = 52945.1981 EELEC = -485569.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 184374.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.4898 EKtot = 77969.5542 EPtot = -396143.0440 BOND = 1394.3166 ANGLE = 3743.9355 DIHED = 5418.9629 1-4 NB = 1791.8037 1-4 EEL = 24378.2600 VDWAALS = 52663.7317 EELEC = -485534.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 184375.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.2375 EKtot = 78020.2581 EPtot = -396194.4956 BOND = 1452.3966 ANGLE = 3728.3877 DIHED = 5360.6649 1-4 NB = 1802.7028 1-4 EEL = 24421.7908 VDWAALS = 52618.1472 EELEC = -485578.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 184376.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -318174.0209 EKtot = 77605.7775 EPtot = -395779.7983 BOND = 1363.1271 ANGLE = 3736.2118 DIHED = 5388.8296 1-4 NB = 1792.4483 1-4 EEL = 24316.8059 VDWAALS = 52305.6585 EELEC = -484682.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 184377.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.2653 EKtot = 78214.3794 EPtot = -396390.6447 BOND = 1332.4852 ANGLE = 3711.6814 DIHED = 5370.6825 1-4 NB = 1809.2292 1-4 EEL = 24360.5158 VDWAALS = 52639.3773 EELEC = -485614.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 184378.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318174.8647 EKtot = 78084.6620 EPtot = -396259.5267 BOND = 1379.7852 ANGLE = 3677.2675 DIHED = 5339.6786 1-4 NB = 1816.5173 1-4 EEL = 24343.9878 VDWAALS = 52244.6458 EELEC = -485061.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 184379.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318174.7246 EKtot = 77918.2716 EPtot = -396092.9963 BOND = 1391.9908 ANGLE = 3735.1363 DIHED = 5365.9938 1-4 NB = 1771.6451 1-4 EEL = 24289.2942 VDWAALS = 52324.7333 EELEC = -484971.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 184380.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318176.1676 EKtot = 78138.1333 EPtot = -396314.3009 BOND = 1386.2334 ANGLE = 3688.4638 DIHED = 5380.3649 1-4 NB = 1775.7447 1-4 EEL = 24364.9996 VDWAALS = 52654.6462 EELEC = -485564.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 184381.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318175.2958 EKtot = 77977.1540 EPtot = -396152.4498 BOND = 1410.3513 ANGLE = 3643.4028 DIHED = 5366.1788 1-4 NB = 1801.5209 1-4 EEL = 24387.1785 VDWAALS = 52348.4716 EELEC = -485109.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 184382.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318176.1942 EKtot = 77954.1302 EPtot = -396130.3244 BOND = 1352.9035 ANGLE = 3672.0684 DIHED = 5365.2486 1-4 NB = 1794.7089 1-4 EEL = 24401.9372 VDWAALS = 52567.1241 EELEC = -485284.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 184383.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318174.4663 EKtot = 77985.2682 EPtot = -396159.7346 BOND = 1403.8326 ANGLE = 3672.6605 DIHED = 5373.6773 1-4 NB = 1808.8260 1-4 EEL = 24340.7247 VDWAALS = 52761.1349 EELEC = -485520.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 184384.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318175.7422 EKtot = 78252.9404 EPtot = -396428.6826 BOND = 1389.9049 ANGLE = 3703.8759 DIHED = 5349.3345 1-4 NB = 1782.4430 1-4 EEL = 24265.1514 VDWAALS = 52455.6279 EELEC = -485375.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 184385.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.9613 EKtot = 78023.9398 EPtot = -396198.9012 BOND = 1434.3736 ANGLE = 3769.2080 DIHED = 5413.9933 1-4 NB = 1789.7186 1-4 EEL = 24260.9112 VDWAALS = 52401.7844 EELEC = -485268.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 184386.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.8753 EKtot = 77970.8077 EPtot = -396144.6830 BOND = 1372.7315 ANGLE = 3738.8734 DIHED = 5382.3051 1-4 NB = 1811.7457 1-4 EEL = 24425.1723 VDWAALS = 53143.2526 EELEC = -486018.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 184387.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318174.7431 EKtot = 77967.0857 EPtot = -396141.8288 BOND = 1375.4949 ANGLE = 3763.0132 DIHED = 5390.2241 1-4 NB = 1786.2034 1-4 EEL = 24320.9343 VDWAALS = 52486.9295 EELEC = -485264.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 184388.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318175.7322 EKtot = 77858.7346 EPtot = -396034.4668 BOND = 1401.7190 ANGLE = 3735.5982 DIHED = 5397.4973 1-4 NB = 1787.7955 1-4 EEL = 24360.5562 VDWAALS = 52954.4443 EELEC = -485672.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 184389.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318174.8863 EKtot = 77971.8288 EPtot = -396146.7150 BOND = 1456.3972 ANGLE = 3738.2599 DIHED = 5365.6134 1-4 NB = 1824.4971 1-4 EEL = 24384.9215 VDWAALS = 52521.9045 EELEC = -485438.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 184390.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318174.8275 EKtot = 78135.8870 EPtot = -396310.7145 BOND = 1376.5307 ANGLE = 3793.7541 DIHED = 5379.8667 1-4 NB = 1833.3761 1-4 EEL = 24385.0334 VDWAALS = 52714.7555 EELEC = -485794.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 184391.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318175.4862 EKtot = 78124.7234 EPtot = -396300.2097 BOND = 1443.1318 ANGLE = 3779.8420 DIHED = 5391.7516 1-4 NB = 1786.5656 1-4 EEL = 24310.4406 VDWAALS = 52336.5567 EELEC = -485348.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 184392.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318175.3770 EKtot = 78275.8130 EPtot = -396451.1899 BOND = 1373.2723 ANGLE = 3790.1262 DIHED = 5341.9534 1-4 NB = 1807.6346 1-4 EEL = 24357.9926 VDWAALS = 52814.6225 EELEC = -485936.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 184393.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318174.9168 EKtot = 77997.3135 EPtot = -396172.2303 BOND = 1405.1904 ANGLE = 3758.1161 DIHED = 5365.5460 1-4 NB = 1771.1400 1-4 EEL = 24356.6173 VDWAALS = 52270.6257 EELEC = -485099.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 184394.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318175.3057 EKtot = 78275.4833 EPtot = -396450.7889 BOND = 1388.4464 ANGLE = 3725.1414 DIHED = 5363.5757 1-4 NB = 1806.8503 1-4 EEL = 24351.4331 VDWAALS = 53048.8650 EELEC = -486135.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 184395.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318174.7345 EKtot = 78190.1893 EPtot = -396364.9238 BOND = 1388.7251 ANGLE = 3772.3682 DIHED = 5390.0012 1-4 NB = 1800.1166 1-4 EEL = 24326.3571 VDWAALS = 52146.7794 EELEC = -485189.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 184396.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318174.7915 EKtot = 78064.6007 EPtot = -396239.3922 BOND = 1440.7554 ANGLE = 3692.9803 DIHED = 5379.5601 1-4 NB = 1780.6389 1-4 EEL = 24310.4195 VDWAALS = 52414.7209 EELEC = -485258.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 184397.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318175.4448 EKtot = 78024.7608 EPtot = -396200.2056 BOND = 1322.8027 ANGLE = 3795.5134 DIHED = 5390.8133 1-4 NB = 1801.7530 1-4 EEL = 24384.2781 VDWAALS = 52411.1363 EELEC = -485306.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 184398.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318175.3739 EKtot = 78172.9234 EPtot = -396348.2974 BOND = 1396.7973 ANGLE = 3653.1828 DIHED = 5369.5240 1-4 NB = 1766.3610 1-4 EEL = 24397.2377 VDWAALS = 52433.3322 EELEC = -485364.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 184399.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318175.0370 EKtot = 78168.6870 EPtot = -396343.7240 BOND = 1391.0607 ANGLE = 3727.0229 DIHED = 5375.4330 1-4 NB = 1783.3372 1-4 EEL = 24340.9849 VDWAALS = 52860.8347 EELEC = -485822.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 184400.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318174.1035 EKtot = 77894.4562 EPtot = -396068.5597 BOND = 1407.7229 ANGLE = 3677.9165 DIHED = 5402.5839 1-4 NB = 1786.9507 1-4 EEL = 24333.2810 VDWAALS = 51960.4689 EELEC = -484637.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 184401.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.9984 EKtot = 77891.3704 EPtot = -396064.3687 BOND = 1373.8874 ANGLE = 3706.7283 DIHED = 5391.0720 1-4 NB = 1800.1028 1-4 EEL = 24314.9195 VDWAALS = 52179.5447 EELEC = -484830.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 184402.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318174.7983 EKtot = 78155.9415 EPtot = -396330.7398 BOND = 1407.6297 ANGLE = 3774.0993 DIHED = 5401.1819 1-4 NB = 1784.6271 1-4 EEL = 24350.3752 VDWAALS = 52133.2788 EELEC = -485181.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3410E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 184403.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318176.7064 EKtot = 78137.3606 EPtot = -396314.0670 BOND = 1395.5912 ANGLE = 3721.6900 DIHED = 5400.1048 1-4 NB = 1778.7755 1-4 EEL = 24277.7036 VDWAALS = 52104.3494 EELEC = -484992.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 184404.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318176.4463 EKtot = 77850.2532 EPtot = -396026.6995 BOND = 1414.8569 ANGLE = 3700.4557 DIHED = 5390.2996 1-4 NB = 1797.0060 1-4 EEL = 24350.7324 VDWAALS = 52329.5686 EELEC = -485009.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 184405.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318174.2443 EKtot = 78062.2244 EPtot = -396236.4687 BOND = 1380.0602 ANGLE = 3681.4303 DIHED = 5389.4710 1-4 NB = 1832.8584 1-4 EEL = 24339.1367 VDWAALS = 52441.2187 EELEC = -485300.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 184406.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318175.4181 EKtot = 77952.1592 EPtot = -396127.5774 BOND = 1402.9225 ANGLE = 3667.4314 DIHED = 5360.7870 1-4 NB = 1806.1653 1-4 EEL = 24323.1721 VDWAALS = 52295.1870 EELEC = -484983.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 184407.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318174.9369 EKtot = 78275.5402 EPtot = -396450.4771 BOND = 1421.3389 ANGLE = 3632.9458 DIHED = 5418.2266 1-4 NB = 1783.1804 1-4 EEL = 24345.0231 VDWAALS = 52203.9220 EELEC = -485255.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 184408.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318174.5334 EKtot = 78038.4258 EPtot = -396212.9593 BOND = 1385.4595 ANGLE = 3822.5476 DIHED = 5354.3721 1-4 NB = 1764.1265 1-4 EEL = 24282.8688 VDWAALS = 52287.3406 EELEC = -485109.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 184409.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.3649 EKtot = 78243.4181 EPtot = -396417.7830 BOND = 1350.2367 ANGLE = 3754.6995 DIHED = 5365.4532 1-4 NB = 1835.9998 1-4 EEL = 24360.5160 VDWAALS = 52557.4250 EELEC = -485642.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 184410.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318174.2044 EKtot = 77793.1833 EPtot = -395967.3877 BOND = 1419.5957 ANGLE = 3720.0388 DIHED = 5411.1098 1-4 NB = 1813.0200 1-4 EEL = 24368.1505 VDWAALS = 52637.4509 EELEC = -485336.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 184411.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318176.1855 EKtot = 77731.1912 EPtot = -395907.3768 BOND = 1417.2377 ANGLE = 3741.7879 DIHED = 5399.4185 1-4 NB = 1809.9657 1-4 EEL = 24329.7708 VDWAALS = 52369.3036 EELEC = -484974.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 184412.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318175.4264 EKtot = 77916.6706 EPtot = -396092.0970 BOND = 1397.4811 ANGLE = 3706.7803 DIHED = 5395.8941 1-4 NB = 1794.5483 1-4 EEL = 24327.8168 VDWAALS = 52200.5486 EELEC = -484915.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 184413.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318174.5022 EKtot = 78131.0323 EPtot = -396305.5346 BOND = 1422.3841 ANGLE = 3720.3503 DIHED = 5402.7209 1-4 NB = 1764.8563 1-4 EEL = 24284.1407 VDWAALS = 52801.5393 EELEC = -485701.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 184414.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318175.4011 EKtot = 78017.7795 EPtot = -396193.1806 BOND = 1397.6117 ANGLE = 3703.1749 DIHED = 5363.0109 1-4 NB = 1791.7699 1-4 EEL = 24323.6490 VDWAALS = 52650.3552 EELEC = -485422.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 184415.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318175.1372 EKtot = 78054.7655 EPtot = -396229.9028 BOND = 1377.7628 ANGLE = 3706.8164 DIHED = 5346.9884 1-4 NB = 1805.1465 1-4 EEL = 24322.6444 VDWAALS = 52570.5607 EELEC = -485359.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 184416.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318174.6201 EKtot = 78041.6722 EPtot = -396216.2923 BOND = 1388.1934 ANGLE = 3772.5297 DIHED = 5367.1482 1-4 NB = 1787.2644 1-4 EEL = 24343.0241 VDWAALS = 52208.7532 EELEC = -485083.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 184417.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318174.4373 EKtot = 78159.8201 EPtot = -396334.2574 BOND = 1471.6988 ANGLE = 3756.7595 DIHED = 5412.1940 1-4 NB = 1798.8849 1-4 EEL = 24316.2259 VDWAALS = 52358.8343 EELEC = -485448.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 184418.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318175.4454 EKtot = 78228.8650 EPtot = -396404.3105 BOND = 1421.0179 ANGLE = 3744.5790 DIHED = 5378.4009 1-4 NB = 1765.1103 1-4 EEL = 24264.7002 VDWAALS = 52244.3071 EELEC = -485222.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 184419.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318175.2499 EKtot = 78219.0586 EPtot = -396394.3085 BOND = 1368.8246 ANGLE = 3788.3309 DIHED = 5356.0895 1-4 NB = 1830.6177 1-4 EEL = 24318.3557 VDWAALS = 52725.1783 EELEC = -485781.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 184420.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318173.7003 EKtot = 78253.0511 EPtot = -396426.7514 BOND = 1385.4710 ANGLE = 3755.2379 DIHED = 5445.9611 1-4 NB = 1812.6995 1-4 EEL = 24338.5568 VDWAALS = 52274.8826 EELEC = -485439.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 184421.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318176.6891 EKtot = 78083.6407 EPtot = -396260.3298 BOND = 1386.2273 ANGLE = 3751.9731 DIHED = 5356.4221 1-4 NB = 1793.6110 1-4 EEL = 24387.2648 VDWAALS = 51745.1820 EELEC = -484681.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 184422.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318174.4933 EKtot = 78334.4936 EPtot = -396508.9870 BOND = 1459.6857 ANGLE = 3728.6495 DIHED = 5417.1353 1-4 NB = 1785.9236 1-4 EEL = 24306.5481 VDWAALS = 52378.1220 EELEC = -485585.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 184423.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -318175.4315 EKtot = 78663.2824 EPtot = -396838.7139 BOND = 1471.2180 ANGLE = 3703.4103 DIHED = 5403.7834 1-4 NB = 1798.3413 1-4 EEL = 24313.8029 VDWAALS = 52970.7678 EELEC = -486500.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 184424.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318174.4637 EKtot = 77854.8843 EPtot = -396029.3481 BOND = 1437.7044 ANGLE = 3720.9457 DIHED = 5376.3476 1-4 NB = 1798.7473 1-4 EEL = 24350.6056 VDWAALS = 52657.9364 EELEC = -485371.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 184425.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318175.4398 EKtot = 78170.0864 EPtot = -396345.5262 BOND = 1390.6283 ANGLE = 3844.0831 DIHED = 5385.2099 1-4 NB = 1806.7854 1-4 EEL = 24347.2218 VDWAALS = 52360.4152 EELEC = -485479.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 184426.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318175.1756 EKtot = 78293.9650 EPtot = -396469.1406 BOND = 1419.1742 ANGLE = 3772.6802 DIHED = 5385.8187 1-4 NB = 1783.3915 1-4 EEL = 24363.4226 VDWAALS = 52072.9439 EELEC = -485266.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 184427.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318175.3652 EKtot = 78237.4066 EPtot = -396412.7719 BOND = 1442.2600 ANGLE = 3834.7435 DIHED = 5378.6716 1-4 NB = 1767.9863 1-4 EEL = 24306.1957 VDWAALS = 52519.1277 EELEC = -485661.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 184428.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318175.4781 EKtot = 78084.6822 EPtot = -396260.1603 BOND = 1385.4047 ANGLE = 3768.9334 DIHED = 5358.9580 1-4 NB = 1787.6498 1-4 EEL = 24291.1796 VDWAALS = 52439.1431 EELEC = -485291.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 184429.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318173.8815 EKtot = 78047.3046 EPtot = -396221.1861 BOND = 1473.5425 ANGLE = 3747.8658 DIHED = 5350.3720 1-4 NB = 1783.5863 1-4 EEL = 24312.9671 VDWAALS = 52313.2963 EELEC = -485202.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 184430.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318175.6813 EKtot = 78319.5869 EPtot = -396495.2682 BOND = 1426.2084 ANGLE = 3756.9056 DIHED = 5372.0528 1-4 NB = 1804.3477 1-4 EEL = 24399.3605 VDWAALS = 52893.3546 EELEC = -486147.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 184431.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318175.3223 EKtot = 77998.5791 EPtot = -396173.9014 BOND = 1401.1912 ANGLE = 3764.0101 DIHED = 5363.1300 1-4 NB = 1770.5493 1-4 EEL = 24392.1904 VDWAALS = 52182.9816 EELEC = -485047.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 184432.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318173.7870 EKtot = 78052.2970 EPtot = -396226.0840 BOND = 1419.3124 ANGLE = 3818.5731 DIHED = 5361.1969 1-4 NB = 1805.0628 1-4 EEL = 24313.0994 VDWAALS = 52869.7036 EELEC = -485813.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 184433.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318174.9398 EKtot = 78278.1778 EPtot = -396453.1176 BOND = 1430.9576 ANGLE = 3780.8154 DIHED = 5405.8456 1-4 NB = 1806.8314 1-4 EEL = 24285.0154 VDWAALS = 52512.1060 EELEC = -485674.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 184434.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318174.6093 EKtot = 78016.0828 EPtot = -396190.6921 BOND = 1403.2813 ANGLE = 3766.7264 DIHED = 5334.8764 1-4 NB = 1793.3853 1-4 EEL = 24345.3929 VDWAALS = 52583.6626 EELEC = -485418.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 184435.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318174.8258 EKtot = 77990.2582 EPtot = -396165.0840 BOND = 1376.5668 ANGLE = 3724.3772 DIHED = 5368.8413 1-4 NB = 1765.0439 1-4 EEL = 24304.6056 VDWAALS = 52370.2195 EELEC = -485074.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 184436.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318175.5837 EKtot = 78115.5628 EPtot = -396291.1465 BOND = 1369.3727 ANGLE = 3721.0662 DIHED = 5370.3678 1-4 NB = 1763.5847 1-4 EEL = 24275.2441 VDWAALS = 53058.7863 EELEC = -485849.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 184437.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318175.2337 EKtot = 78239.4210 EPtot = -396414.6547 BOND = 1405.6052 ANGLE = 3796.4608 DIHED = 5425.3981 1-4 NB = 1800.5793 1-4 EEL = 24339.8412 VDWAALS = 52000.5773 EELEC = -485183.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 184438.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.6769 EKtot = 78054.1973 EPtot = -396228.8742 BOND = 1364.0457 ANGLE = 3828.3999 DIHED = 5400.6565 1-4 NB = 1755.3396 1-4 EEL = 24266.4678 VDWAALS = 52731.3707 EELEC = -485575.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 184439.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318174.8032 EKtot = 78288.6386 EPtot = -396463.4418 BOND = 1401.6193 ANGLE = 3662.2877 DIHED = 5365.9762 1-4 NB = 1772.9869 1-4 EEL = 24375.6000 VDWAALS = 52536.2675 EELEC = -485578.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 184440.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318173.5749 EKtot = 78040.8133 EPtot = -396214.3883 BOND = 1453.4728 ANGLE = 3802.4293 DIHED = 5365.0805 1-4 NB = 1789.4455 1-4 EEL = 24375.3747 VDWAALS = 52725.8292 EELEC = -485726.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 184441.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318174.9084 EKtot = 78259.5452 EPtot = -396434.4536 BOND = 1451.8263 ANGLE = 3675.2293 DIHED = 5354.4847 1-4 NB = 1794.5190 1-4 EEL = 24323.8833 VDWAALS = 52585.5737 EELEC = -485619.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 184442.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318175.1595 EKtot = 78021.9639 EPtot = -396197.1234 BOND = 1361.0376 ANGLE = 3751.8791 DIHED = 5308.8465 1-4 NB = 1799.6228 1-4 EEL = 24390.4190 VDWAALS = 52425.1991 EELEC = -485234.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 184443.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318176.1778 EKtot = 78202.3055 EPtot = -396378.4832 BOND = 1343.3192 ANGLE = 3741.3080 DIHED = 5367.8575 1-4 NB = 1766.5223 1-4 EEL = 24396.4400 VDWAALS = 52250.3247 EELEC = -485244.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 184444.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318174.0953 EKtot = 77885.8799 EPtot = -396059.9752 BOND = 1371.3094 ANGLE = 3704.1636 DIHED = 5420.8853 1-4 NB = 1799.6966 1-4 EEL = 24353.7559 VDWAALS = 52396.5114 EELEC = -485106.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 184445.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318175.6496 EKtot = 78192.1028 EPtot = -396367.7524 BOND = 1410.2197 ANGLE = 3736.0387 DIHED = 5365.3898 1-4 NB = 1794.7788 1-4 EEL = 24329.6339 VDWAALS = 52729.9703 EELEC = -485733.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 184446.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318176.9781 EKtot = 78248.4702 EPtot = -396425.4482 BOND = 1416.5926 ANGLE = 3758.5325 DIHED = 5350.2270 1-4 NB = 1785.0171 1-4 EEL = 24259.9937 VDWAALS = 52982.6989 EELEC = -485978.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 184447.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318174.9001 EKtot = 78039.8677 EPtot = -396214.7678 BOND = 1383.5534 ANGLE = 3721.7220 DIHED = 5440.4986 1-4 NB = 1817.8421 1-4 EEL = 24311.1180 VDWAALS = 52832.2916 EELEC = -485721.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 184448.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318175.9992 EKtot = 78312.3345 EPtot = -396488.3337 BOND = 1434.7127 ANGLE = 3675.3002 DIHED = 5384.1904 1-4 NB = 1779.9731 1-4 EEL = 24320.7967 VDWAALS = 52800.4599 EELEC = -485883.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 184449.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318175.5565 EKtot = 78225.6404 EPtot = -396401.1969 BOND = 1395.9741 ANGLE = 3764.2585 DIHED = 5348.8412 1-4 NB = 1783.4481 1-4 EEL = 24311.9688 VDWAALS = 52308.7367 EELEC = -485314.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 184450.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318174.7558 EKtot = 77937.3129 EPtot = -396112.0688 BOND = 1414.4401 ANGLE = 3764.6950 DIHED = 5377.0361 1-4 NB = 1790.4135 1-4 EEL = 24346.8627 VDWAALS = 52380.8229 EELEC = -485186.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 184451.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318175.1014 EKtot = 78137.6939 EPtot = -396312.7953 BOND = 1408.2366 ANGLE = 3704.5359 DIHED = 5352.9403 1-4 NB = 1765.2887 1-4 EEL = 24303.3385 VDWAALS = 52440.3663 EELEC = -485287.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 184452.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318175.7868 EKtot = 78289.0815 EPtot = -396464.8682 BOND = 1389.2525 ANGLE = 3666.1525 DIHED = 5385.7226 1-4 NB = 1801.2138 1-4 EEL = 24324.1527 VDWAALS = 52198.3731 EELEC = -485229.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 184453.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318174.8957 EKtot = 78389.7165 EPtot = -396564.6122 BOND = 1426.7036 ANGLE = 3652.9558 DIHED = 5372.3828 1-4 NB = 1771.6177 1-4 EEL = 24301.9493 VDWAALS = 52626.0183 EELEC = -485716.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 184454.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.7018 EKtot = 78122.8467 EPtot = -396296.5485 BOND = 1370.7678 ANGLE = 3744.2327 DIHED = 5375.3410 1-4 NB = 1786.6627 1-4 EEL = 24340.4546 VDWAALS = 52445.5439 EELEC = -485359.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 184455.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.7989 EKtot = 78028.3891 EPtot = -396203.1881 BOND = 1337.3016 ANGLE = 3712.9944 DIHED = 5431.0502 1-4 NB = 1781.6927 1-4 EEL = 24325.6322 VDWAALS = 52099.8410 EELEC = -484891.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 184456.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318175.0572 EKtot = 78131.1210 EPtot = -396306.1782 BOND = 1393.3933 ANGLE = 3739.7615 DIHED = 5404.6593 1-4 NB = 1804.5684 1-4 EEL = 24356.2871 VDWAALS = 52502.0770 EELEC = -485506.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 184457.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318175.8485 EKtot = 78503.5883 EPtot = -396679.4369 BOND = 1388.2920 ANGLE = 3656.0447 DIHED = 5362.0573 1-4 NB = 1775.4572 1-4 EEL = 24339.8723 VDWAALS = 52724.0154 EELEC = -485925.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 184458.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318173.5697 EKtot = 77703.8926 EPtot = -395877.4623 BOND = 1364.3848 ANGLE = 3721.7942 DIHED = 5414.0298 1-4 NB = 1785.7224 1-4 EEL = 24328.5868 VDWAALS = 51240.2761 EELEC = -483732.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 184459.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318173.7568 EKtot = 78377.1848 EPtot = -396550.9417 BOND = 1360.2853 ANGLE = 3641.0189 DIHED = 5381.8578 1-4 NB = 1811.5188 1-4 EEL = 24430.3072 VDWAALS = 52186.9606 EELEC = -485362.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 184460.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318176.2292 EKtot = 78280.9861 EPtot = -396457.2153 BOND = 1377.3539 ANGLE = 3657.6819 DIHED = 5401.3511 1-4 NB = 1775.3275 1-4 EEL = 24336.3120 VDWAALS = 53189.1797 EELEC = -486194.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 184461.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318173.8298 EKtot = 78234.5682 EPtot = -396408.3980 BOND = 1367.9103 ANGLE = 3697.0853 DIHED = 5401.4638 1-4 NB = 1782.1881 1-4 EEL = 24365.3916 VDWAALS = 52427.7708 EELEC = -485450.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 184462.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318176.0856 EKtot = 78027.1464 EPtot = -396203.2320 BOND = 1352.3541 ANGLE = 3785.3943 DIHED = 5392.7234 1-4 NB = 1816.7946 1-4 EEL = 24399.9636 VDWAALS = 52148.2318 EELEC = -485098.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 184463.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318176.3923 EKtot = 78059.7884 EPtot = -396236.1807 BOND = 1385.9457 ANGLE = 3647.3199 DIHED = 5452.2140 1-4 NB = 1802.3141 1-4 EEL = 24398.2305 VDWAALS = 52128.9576 EELEC = -485051.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 184464.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318174.6181 EKtot = 78298.2445 EPtot = -396472.8625 BOND = 1435.6058 ANGLE = 3690.0563 DIHED = 5395.3056 1-4 NB = 1785.7896 1-4 EEL = 24369.1717 VDWAALS = 52876.0741 EELEC = -486024.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 184465.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318174.9262 EKtot = 77849.1283 EPtot = -396024.0544 BOND = 1452.4759 ANGLE = 3705.6383 DIHED = 5365.7636 1-4 NB = 1770.4774 1-4 EEL = 24336.6671 VDWAALS = 51958.2761 EELEC = -484613.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 184466.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318175.8938 EKtot = 77994.4936 EPtot = -396170.3874 BOND = 1393.1317 ANGLE = 3650.2012 DIHED = 5378.7466 1-4 NB = 1796.1805 1-4 EEL = 24366.8516 VDWAALS = 52197.6530 EELEC = -484953.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 184467.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318175.5922 EKtot = 77996.7846 EPtot = -396172.3768 BOND = 1434.3437 ANGLE = 3713.2622 DIHED = 5387.0173 1-4 NB = 1832.6344 1-4 EEL = 24398.2621 VDWAALS = 52204.6046 EELEC = -485142.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 184468.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318176.2206 EKtot = 77903.8208 EPtot = -396080.0413 BOND = 1392.7863 ANGLE = 3666.0525 DIHED = 5353.5721 1-4 NB = 1801.0393 1-4 EEL = 24378.6746 VDWAALS = 51943.5343 EELEC = -484615.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 184469.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318173.8655 EKtot = 77993.9746 EPtot = -396167.8401 BOND = 1353.2476 ANGLE = 3646.5536 DIHED = 5416.2304 1-4 NB = 1816.1307 1-4 EEL = 24363.1716 VDWAALS = 52674.4340 EELEC = -485437.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 184470.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.4395 EKtot = 78135.4063 EPtot = -396308.8458 BOND = 1407.5618 ANGLE = 3681.9675 DIHED = 5388.1211 1-4 NB = 1787.8083 1-4 EEL = 24338.3335 VDWAALS = 52650.5885 EELEC = -485563.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 184471.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318173.9944 EKtot = 77911.3860 EPtot = -396085.3804 BOND = 1393.2678 ANGLE = 3792.0017 DIHED = 5364.6741 1-4 NB = 1759.3359 1-4 EEL = 24311.4424 VDWAALS = 51819.4798 EELEC = -484525.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 184472.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318174.9993 EKtot = 78232.1420 EPtot = -396407.1413 BOND = 1414.7922 ANGLE = 3712.5775 DIHED = 5357.2480 1-4 NB = 1774.7414 1-4 EEL = 24349.5486 VDWAALS = 52677.3148 EELEC = -485693.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 184473.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318175.3259 EKtot = 78454.8203 EPtot = -396630.1462 BOND = 1412.7990 ANGLE = 3678.0592 DIHED = 5350.0829 1-4 NB = 1790.7129 1-4 EEL = 24320.8134 VDWAALS = 52497.2761 EELEC = -485679.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 184474.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318174.6627 EKtot = 78035.6424 EPtot = -396210.3051 BOND = 1373.5800 ANGLE = 3723.1759 DIHED = 5376.9794 1-4 NB = 1765.6775 1-4 EEL = 24264.4027 VDWAALS = 52255.1271 EELEC = -484969.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 184475.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.6441 EKtot = 77933.5608 EPtot = -396107.2049 BOND = 1447.0264 ANGLE = 3685.1340 DIHED = 5391.4480 1-4 NB = 1786.7861 1-4 EEL = 24341.7069 VDWAALS = 52614.5131 EELEC = -485373.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 184476.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318172.7261 EKtot = 77748.9625 EPtot = -395921.6887 BOND = 1422.1678 ANGLE = 3697.2352 DIHED = 5351.2545 1-4 NB = 1772.4780 1-4 EEL = 24420.2310 VDWAALS = 52616.2519 EELEC = -485201.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 184477.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318175.3940 EKtot = 78054.6347 EPtot = -396230.0287 BOND = 1346.7060 ANGLE = 3709.9069 DIHED = 5371.1441 1-4 NB = 1816.9775 1-4 EEL = 24398.0668 VDWAALS = 52186.3832 EELEC = -485059.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 184478.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318174.4062 EKtot = 78062.1146 EPtot = -396236.5208 BOND = 1365.7870 ANGLE = 3719.0287 DIHED = 5341.8527 1-4 NB = 1805.9894 1-4 EEL = 24375.6445 VDWAALS = 52721.6791 EELEC = -485566.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 184479.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.5562 EKtot = 78121.1922 EPtot = -396294.7484 BOND = 1420.4428 ANGLE = 3723.1039 DIHED = 5398.9508 1-4 NB = 1775.2764 1-4 EEL = 24378.4504 VDWAALS = 52653.7305 EELEC = -485644.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 184480.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318174.9062 EKtot = 77964.0406 EPtot = -396138.9468 BOND = 1454.1321 ANGLE = 3626.1010 DIHED = 5368.2725 1-4 NB = 1804.8781 1-4 EEL = 24318.3629 VDWAALS = 52222.1382 EELEC = -484932.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 184481.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.6125 EKtot = 77983.5734 EPtot = -396157.1859 BOND = 1365.8261 ANGLE = 3727.2212 DIHED = 5396.1060 1-4 NB = 1798.7529 1-4 EEL = 24359.5954 VDWAALS = 52536.7532 EELEC = -485341.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 184482.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318175.8754 EKtot = 78109.4136 EPtot = -396285.2890 BOND = 1386.6112 ANGLE = 3658.2055 DIHED = 5408.8604 1-4 NB = 1825.7449 1-4 EEL = 24369.1721 VDWAALS = 52410.1113 EELEC = -485343.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 184483.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318175.8566 EKtot = 77967.1415 EPtot = -396142.9981 BOND = 1388.9894 ANGLE = 3712.4442 DIHED = 5361.1685 1-4 NB = 1814.4126 1-4 EEL = 24349.8366 VDWAALS = 52547.9303 EELEC = -485317.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 184484.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318175.7110 EKtot = 78122.7397 EPtot = -396298.4506 BOND = 1377.8706 ANGLE = 3707.8597 DIHED = 5383.1540 1-4 NB = 1812.6497 1-4 EEL = 24417.9173 VDWAALS = 51809.9644 EELEC = -484807.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 184485.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318175.8320 EKtot = 78124.7283 EPtot = -396300.5603 BOND = 1355.2591 ANGLE = 3723.4257 DIHED = 5338.7091 1-4 NB = 1815.8286 1-4 EEL = 24374.8081 VDWAALS = 52114.7131 EELEC = -485023.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 184486.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318175.8708 EKtot = 78027.1614 EPtot = -396203.0322 BOND = 1378.0366 ANGLE = 3705.9545 DIHED = 5336.1987 1-4 NB = 1784.8048 1-4 EEL = 24393.3538 VDWAALS = 52204.7627 EELEC = -485006.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7570E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 184487.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318176.6300 EKtot = 78256.3306 EPtot = -396432.9606 BOND = 1360.4845 ANGLE = 3687.6705 DIHED = 5390.3331 1-4 NB = 1810.2736 1-4 EEL = 24426.9737 VDWAALS = 52520.9381 EELEC = -485629.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 184488.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318174.8618 EKtot = 78226.5117 EPtot = -396401.3735 BOND = 1390.3891 ANGLE = 3773.0253 DIHED = 5382.9009 1-4 NB = 1801.1971 1-4 EEL = 24402.8965 VDWAALS = 52284.9635 EELEC = -485436.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 184489.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318175.2042 EKtot = 78200.3644 EPtot = -396375.5687 BOND = 1388.6798 ANGLE = 3734.4044 DIHED = 5383.1164 1-4 NB = 1763.4367 1-4 EEL = 24282.7902 VDWAALS = 52790.8978 EELEC = -485718.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 184490.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318174.9734 EKtot = 78367.4932 EPtot = -396542.4666 BOND = 1329.8428 ANGLE = 3771.6040 DIHED = 5407.9036 1-4 NB = 1793.4420 1-4 EEL = 24353.0313 VDWAALS = 51958.4422 EELEC = -485156.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 184491.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318176.2046 EKtot = 77887.7036 EPtot = -396063.9083 BOND = 1382.3161 ANGLE = 3750.6257 DIHED = 5385.1867 1-4 NB = 1788.0212 1-4 EEL = 24393.0480 VDWAALS = 52336.5771 EELEC = -485099.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 184492.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318175.1743 EKtot = 77854.1050 EPtot = -396029.2793 BOND = 1367.4312 ANGLE = 3746.8737 DIHED = 5396.3485 1-4 NB = 1812.0160 1-4 EEL = 24374.2333 VDWAALS = 52534.8078 EELEC = -485260.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 184493.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318175.3714 EKtot = 77881.8609 EPtot = -396057.2323 BOND = 1387.1756 ANGLE = 3708.5805 DIHED = 5358.3645 1-4 NB = 1762.5891 1-4 EEL = 24397.5396 VDWAALS = 52262.6641 EELEC = -484934.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 184494.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318176.5799 EKtot = 78325.7678 EPtot = -396502.3477 BOND = 1367.4724 ANGLE = 3663.1737 DIHED = 5408.7254 1-4 NB = 1780.3248 1-4 EEL = 24339.6751 VDWAALS = 52276.2361 EELEC = -485337.9551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 184495.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318175.4248 EKtot = 78101.0465 EPtot = -396276.4713 BOND = 1409.8740 ANGLE = 3736.8726 DIHED = 5436.2303 1-4 NB = 1748.4115 1-4 EEL = 24302.6462 VDWAALS = 51789.3328 EELEC = -484699.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 184496.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318176.6064 EKtot = 78187.0288 EPtot = -396363.6352 BOND = 1351.1195 ANGLE = 3685.0206 DIHED = 5363.4945 1-4 NB = 1770.5161 1-4 EEL = 24381.4669 VDWAALS = 52732.8164 EELEC = -485648.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 184497.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318175.1033 EKtot = 77956.5145 EPtot = -396131.6178 BOND = 1382.1276 ANGLE = 3675.7358 DIHED = 5367.0263 1-4 NB = 1812.0442 1-4 EEL = 24363.9232 VDWAALS = 53054.5194 EELEC = -485786.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 184498.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318174.4745 EKtot = 77893.4620 EPtot = -396067.9364 BOND = 1402.8863 ANGLE = 3662.7103 DIHED = 5386.6397 1-4 NB = 1788.5396 1-4 EEL = 24434.8969 VDWAALS = 52307.1648 EELEC = -485050.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3828E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 184499.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318174.6744 EKtot = 78017.1169 EPtot = -396191.7913 BOND = 1386.8130 ANGLE = 3680.6221 DIHED = 5387.6218 1-4 NB = 1766.1817 1-4 EEL = 24358.0836 VDWAALS = 52284.9873 EELEC = -485056.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 184500.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318176.2890 EKtot = 78027.7330 EPtot = -396204.0220 BOND = 1374.3044 ANGLE = 3669.2060 DIHED = 5332.0421 1-4 NB = 1796.5553 1-4 EEL = 24379.4700 VDWAALS = 52764.1323 EELEC = -485519.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5846E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 184501.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318175.5811 EKtot = 77649.4158 EPtot = -395824.9969 BOND = 1388.8274 ANGLE = 3664.2893 DIHED = 5385.5496 1-4 NB = 1766.5919 1-4 EEL = 24350.1761 VDWAALS = 52236.3106 EELEC = -484616.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 184502.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318174.0629 EKtot = 78066.4479 EPtot = -396240.5107 BOND = 1380.4732 ANGLE = 3675.3452 DIHED = 5345.9115 1-4 NB = 1779.5611 1-4 EEL = 24335.0988 VDWAALS = 52569.5066 EELEC = -485326.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 184503.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.8742 EKtot = 78121.7601 EPtot = -396295.6344 BOND = 1339.0013 ANGLE = 3748.9349 DIHED = 5383.7224 1-4 NB = 1794.3949 1-4 EEL = 24405.4982 VDWAALS = 52638.4278 EELEC = -485605.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 184504.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318174.7260 EKtot = 78126.6761 EPtot = -396301.4022 BOND = 1397.4446 ANGLE = 3655.7691 DIHED = 5363.2863 1-4 NB = 1812.4029 1-4 EEL = 24313.5354 VDWAALS = 52066.6291 EELEC = -484910.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 184505.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318175.1691 EKtot = 78048.9739 EPtot = -396224.1431 BOND = 1330.4474 ANGLE = 3652.4323 DIHED = 5341.5081 1-4 NB = 1768.4194 1-4 EEL = 24398.1393 VDWAALS = 52368.8921 EELEC = -485083.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 184506.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318175.1447 EKtot = 78315.7352 EPtot = -396490.8799 BOND = 1366.2017 ANGLE = 3633.6022 DIHED = 5408.9576 1-4 NB = 1767.2580 1-4 EEL = 24314.5995 VDWAALS = 52244.0443 EELEC = -485225.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 184507.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318175.2789 EKtot = 78119.4712 EPtot = -396294.7501 BOND = 1401.0781 ANGLE = 3693.1744 DIHED = 5401.0727 1-4 NB = 1775.7356 1-4 EEL = 24274.2391 VDWAALS = 52715.7620 EELEC = -485555.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 184508.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318173.6689 EKtot = 77920.7225 EPtot = -396094.3914 BOND = 1332.2042 ANGLE = 3696.6059 DIHED = 5374.9636 1-4 NB = 1818.8808 1-4 EEL = 24390.1701 VDWAALS = 52190.0588 EELEC = -484897.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 184509.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318174.8296 EKtot = 78033.2762 EPtot = -396208.1059 BOND = 1380.2265 ANGLE = 3644.4981 DIHED = 5415.2615 1-4 NB = 1794.3197 1-4 EEL = 24390.0378 VDWAALS = 52183.1478 EELEC = -485015.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 184510.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318176.1968 EKtot = 78093.5348 EPtot = -396269.7316 BOND = 1408.1731 ANGLE = 3677.2056 DIHED = 5342.9121 1-4 NB = 1800.6643 1-4 EEL = 24263.6823 VDWAALS = 52418.3478 EELEC = -485180.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 184511.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318175.6578 EKtot = 77857.8658 EPtot = -396033.5237 BOND = 1364.0709 ANGLE = 3656.9440 DIHED = 5375.9792 1-4 NB = 1796.2139 1-4 EEL = 24376.1911 VDWAALS = 52874.2823 EELEC = -485477.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 184512.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318174.1059 EKtot = 78101.9890 EPtot = -396276.0949 BOND = 1357.6715 ANGLE = 3752.4535 DIHED = 5380.3202 1-4 NB = 1755.0899 1-4 EEL = 24330.7404 VDWAALS = 52532.6359 EELEC = -485385.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 184513.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318175.3749 EKtot = 78277.8169 EPtot = -396453.1918 BOND = 1385.6754 ANGLE = 3643.0375 DIHED = 5357.8664 1-4 NB = 1771.8257 1-4 EEL = 24366.1027 VDWAALS = 52513.6975 EELEC = -485491.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 184514.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318176.0759 EKtot = 78008.7884 EPtot = -396184.8643 BOND = 1329.2885 ANGLE = 3724.9557 DIHED = 5361.9132 1-4 NB = 1789.4014 1-4 EEL = 24373.2907 VDWAALS = 52059.4029 EELEC = -484823.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 184515.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.3531 EKtot = 78049.5200 EPtot = -396222.8731 BOND = 1356.5974 ANGLE = 3695.8806 DIHED = 5359.3132 1-4 NB = 1814.4316 1-4 EEL = 24434.8217 VDWAALS = 52056.6353 EELEC = -484940.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 184516.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318174.2832 EKtot = 78000.9767 EPtot = -396175.2599 BOND = 1344.3042 ANGLE = 3638.8785 DIHED = 5390.6885 1-4 NB = 1785.4606 1-4 EEL = 24395.2869 VDWAALS = 52059.7245 EELEC = -484789.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 184517.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318176.1377 EKtot = 77788.2820 EPtot = -395964.4197 BOND = 1350.8954 ANGLE = 3643.4243 DIHED = 5356.0503 1-4 NB = 1802.8751 1-4 EEL = 24379.2310 VDWAALS = 52175.2602 EELEC = -484672.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 184518.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318175.2364 EKtot = 78344.6289 EPtot = -396519.8654 BOND = 1349.7516 ANGLE = 3612.9468 DIHED = 5420.8954 1-4 NB = 1784.9109 1-4 EEL = 24385.0932 VDWAALS = 52483.7676 EELEC = -485557.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 184519.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318173.9252 EKtot = 77893.1155 EPtot = -396067.0407 BOND = 1400.9404 ANGLE = 3766.4560 DIHED = 5405.7949 1-4 NB = 1771.4737 1-4 EEL = 24292.8971 VDWAALS = 52813.1138 EELEC = -485517.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 184520.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318174.9372 EKtot = 77861.0976 EPtot = -396036.0348 BOND = 1354.9311 ANGLE = 3650.3133 DIHED = 5367.8702 1-4 NB = 1801.6137 1-4 EEL = 24396.9667 VDWAALS = 52989.5352 EELEC = -485597.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 184521.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318174.6582 EKtot = 77913.2788 EPtot = -396087.9371 BOND = 1346.3403 ANGLE = 3686.3911 DIHED = 5382.4710 1-4 NB = 1802.7348 1-4 EEL = 24415.0390 VDWAALS = 52300.5368 EELEC = -485021.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 184522.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318174.8402 EKtot = 78301.5587 EPtot = -396476.3989 BOND = 1382.1179 ANGLE = 3672.8830 DIHED = 5385.4209 1-4 NB = 1779.2031 1-4 EEL = 24349.0060 VDWAALS = 52657.2232 EELEC = -485702.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 184523.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318176.5404 EKtot = 78334.4668 EPtot = -396511.0072 BOND = 1323.2970 ANGLE = 3713.8337 DIHED = 5388.8917 1-4 NB = 1785.4998 1-4 EEL = 24364.5601 VDWAALS = 52828.4600 EELEC = -485915.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 184524.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318175.6993 EKtot = 78035.2404 EPtot = -396210.9397 BOND = 1368.6298 ANGLE = 3689.6091 DIHED = 5392.5915 1-4 NB = 1786.6945 1-4 EEL = 24367.4807 VDWAALS = 52195.1274 EELEC = -485011.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 184525.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318173.3115 EKtot = 77999.5488 EPtot = -396172.8604 BOND = 1350.8042 ANGLE = 3726.9629 DIHED = 5371.9171 1-4 NB = 1810.5479 1-4 EEL = 24345.5774 VDWAALS = 52337.2103 EELEC = -485115.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 184526.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318174.9763 EKtot = 78297.3283 EPtot = -396472.3045 BOND = 1414.3812 ANGLE = 3680.7758 DIHED = 5362.1545 1-4 NB = 1786.4955 1-4 EEL = 24292.3361 VDWAALS = 52292.9674 EELEC = -485301.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 184527.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318175.0647 EKtot = 78167.9280 EPtot = -396342.9926 BOND = 1389.1827 ANGLE = 3608.6656 DIHED = 5369.5396 1-4 NB = 1797.4976 1-4 EEL = 24404.5718 VDWAALS = 52621.3161 EELEC = -485533.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 184528.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318174.6759 EKtot = 78174.1946 EPtot = -396348.8704 BOND = 1363.6009 ANGLE = 3651.0354 DIHED = 5360.8799 1-4 NB = 1773.5282 1-4 EEL = 24345.6705 VDWAALS = 52408.6792 EELEC = -485252.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 184529.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318174.5546 EKtot = 77872.3783 EPtot = -396046.9329 BOND = 1387.6286 ANGLE = 3755.6525 DIHED = 5337.4086 1-4 NB = 1811.4840 1-4 EEL = 24360.2237 VDWAALS = 52394.1389 EELEC = -485093.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 184530.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318174.4198 EKtot = 78002.2659 EPtot = -396176.6857 BOND = 1362.8140 ANGLE = 3648.2978 DIHED = 5363.5244 1-4 NB = 1807.8633 1-4 EEL = 24439.6057 VDWAALS = 52439.3205 EELEC = -485238.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 184531.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318174.4681 EKtot = 78161.5647 EPtot = -396336.0328 BOND = 1419.8678 ANGLE = 3752.0563 DIHED = 5405.3051 1-4 NB = 1790.5763 1-4 EEL = 24284.1317 VDWAALS = 52827.2674 EELEC = -485815.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 184532.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318173.8665 EKtot = 78025.9571 EPtot = -396199.8236 BOND = 1418.1800 ANGLE = 3660.5188 DIHED = 5368.3721 1-4 NB = 1777.6313 1-4 EEL = 24303.1567 VDWAALS = 52681.5769 EELEC = -485409.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 184533.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318175.2019 EKtot = 78364.8047 EPtot = -396540.0066 BOND = 1350.2021 ANGLE = 3746.9406 DIHED = 5392.9142 1-4 NB = 1766.1404 1-4 EEL = 24223.0272 VDWAALS = 52604.6173 EELEC = -485623.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 184534.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318175.4378 EKtot = 78111.5824 EPtot = -396287.0202 BOND = 1422.2412 ANGLE = 3717.4606 DIHED = 5401.7916 1-4 NB = 1783.3314 1-4 EEL = 24274.1802 VDWAALS = 52590.4067 EELEC = -485476.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 184535.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318174.9878 EKtot = 78275.4228 EPtot = -396450.4106 BOND = 1380.5842 ANGLE = 3661.3212 DIHED = 5402.4604 1-4 NB = 1802.7274 1-4 EEL = 24341.3367 VDWAALS = 52794.8534 EELEC = -485833.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 184536.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318176.1211 EKtot = 78059.1966 EPtot = -396235.3177 BOND = 1420.9255 ANGLE = 3670.5289 DIHED = 5378.4417 1-4 NB = 1764.5441 1-4 EEL = 24261.4124 VDWAALS = 52378.1870 EELEC = -485109.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 184537.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318174.7145 EKtot = 77906.4519 EPtot = -396081.1664 BOND = 1377.6502 ANGLE = 3704.8469 DIHED = 5384.0543 1-4 NB = 1824.3631 1-4 EEL = 24399.9272 VDWAALS = 52339.9366 EELEC = -485111.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 184538.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318174.7612 EKtot = 78208.2325 EPtot = -396382.9937 BOND = 1374.3845 ANGLE = 3796.7383 DIHED = 5373.5917 1-4 NB = 1779.2216 1-4 EEL = 24344.1815 VDWAALS = 53111.2388 EELEC = -486162.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 184539.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318175.1572 EKtot = 78017.4078 EPtot = -396192.5651 BOND = 1398.1499 ANGLE = 3792.8046 DIHED = 5391.9997 1-4 NB = 1784.7528 1-4 EEL = 24380.1633 VDWAALS = 52604.5094 EELEC = -485544.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 184540.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318175.2421 EKtot = 77950.9573 EPtot = -396126.1994 BOND = 1401.1550 ANGLE = 3765.6783 DIHED = 5404.5105 1-4 NB = 1790.9973 1-4 EEL = 24375.7763 VDWAALS = 52520.5994 EELEC = -485384.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 184541.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318176.1796 EKtot = 78403.6486 EPtot = -396579.8282 BOND = 1387.4731 ANGLE = 3723.0104 DIHED = 5425.5502 1-4 NB = 1771.7394 1-4 EEL = 24358.2161 VDWAALS = 52368.3628 EELEC = -485614.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 184542.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.9312 EKtot = 78041.7971 EPtot = -396215.7283 BOND = 1420.1323 ANGLE = 3807.6055 DIHED = 5362.3800 1-4 NB = 1793.5081 1-4 EEL = 24365.5322 VDWAALS = 52518.8209 EELEC = -485483.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 184543.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318175.4312 EKtot = 78418.0733 EPtot = -396593.5045 BOND = 1492.7325 ANGLE = 3640.5946 DIHED = 5420.6463 1-4 NB = 1820.2072 1-4 EEL = 24390.2631 VDWAALS = 52640.0678 EELEC = -485998.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 184544.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318177.2769 EKtot = 78275.2823 EPtot = -396452.5592 BOND = 1477.2177 ANGLE = 3647.1144 DIHED = 5411.5631 1-4 NB = 1800.4653 1-4 EEL = 24295.3688 VDWAALS = 52414.7212 EELEC = -485499.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 184545.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318175.1926 EKtot = 78048.0239 EPtot = -396223.2165 BOND = 1329.7531 ANGLE = 3723.5996 DIHED = 5409.0209 1-4 NB = 1779.1010 1-4 EEL = 24347.4310 VDWAALS = 51984.3826 EELEC = -484796.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 184546.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318175.0472 EKtot = 77763.3477 EPtot = -395938.3949 BOND = 1406.8563 ANGLE = 3681.8995 DIHED = 5378.6979 1-4 NB = 1796.3236 1-4 EEL = 24436.0144 VDWAALS = 52196.1634 EELEC = -484834.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 184547.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318174.4598 EKtot = 78224.0327 EPtot = -396398.4924 BOND = 1455.1076 ANGLE = 3673.5025 DIHED = 5325.2034 1-4 NB = 1796.8410 1-4 EEL = 24354.2884 VDWAALS = 53090.7154 EELEC = -486094.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 184548.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318175.2523 EKtot = 77916.2368 EPtot = -396091.4891 BOND = 1419.9273 ANGLE = 3739.1522 DIHED = 5391.9071 1-4 NB = 1798.5965 1-4 EEL = 24367.1217 VDWAALS = 52444.4259 EELEC = -485252.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 184549.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318175.3235 EKtot = 78272.9526 EPtot = -396448.2761 BOND = 1417.1459 ANGLE = 3725.8936 DIHED = 5357.7962 1-4 NB = 1772.1727 1-4 EEL = 24306.2533 VDWAALS = 52039.2486 EELEC = -485066.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 184550.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318175.0013 EKtot = 77852.7609 EPtot = -396027.7622 BOND = 1436.3453 ANGLE = 3739.3345 DIHED = 5331.4954 1-4 NB = 1820.5771 1-4 EEL = 24333.9892 VDWAALS = 52352.6709 EELEC = -485042.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 184551.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318174.2685 EKtot = 78391.8478 EPtot = -396566.1163 BOND = 1414.6826 ANGLE = 3758.7258 DIHED = 5319.2380 1-4 NB = 1800.8348 1-4 EEL = 24389.7399 VDWAALS = 52527.5629 EELEC = -485776.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 184552.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318176.1389 EKtot = 78161.0806 EPtot = -396337.2195 BOND = 1443.3770 ANGLE = 3740.6768 DIHED = 5344.9918 1-4 NB = 1802.1367 1-4 EEL = 24337.5694 VDWAALS = 52431.1156 EELEC = -485437.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 184553.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318173.8337 EKtot = 78197.0041 EPtot = -396370.8378 BOND = 1434.2806 ANGLE = 3760.1165 DIHED = 5386.1419 1-4 NB = 1793.0986 1-4 EEL = 24289.5065 VDWAALS = 52929.7923 EELEC = -485963.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 184554.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318173.3278 EKtot = 78054.1007 EPtot = -396227.4285 BOND = 1409.5651 ANGLE = 3773.1408 DIHED = 5413.1084 1-4 NB = 1802.7595 1-4 EEL = 24385.8652 VDWAALS = 52486.4086 EELEC = -485498.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 184555.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318175.0455 EKtot = 78543.4755 EPtot = -396718.5210 BOND = 1388.2599 ANGLE = 3723.0159 DIHED = 5377.8321 1-4 NB = 1789.7353 1-4 EEL = 24360.0972 VDWAALS = 52305.6756 EELEC = -485663.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 184556.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318175.3858 EKtot = 78362.7988 EPtot = -396538.1846 BOND = 1344.6408 ANGLE = 3726.8772 DIHED = 5404.1648 1-4 NB = 1778.5250 1-4 EEL = 24359.4619 VDWAALS = 52790.0913 EELEC = -485941.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 184557.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.9249 EKtot = 78154.9826 EPtot = -396328.9074 BOND = 1427.4369 ANGLE = 3741.4556 DIHED = 5396.6596 1-4 NB = 1789.9088 1-4 EEL = 24330.3155 VDWAALS = 52541.6721 EELEC = -485556.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 184558.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318173.5152 EKtot = 78013.4293 EPtot = -396186.9445 BOND = 1402.2360 ANGLE = 3778.1399 DIHED = 5350.9821 1-4 NB = 1781.2566 1-4 EEL = 24401.7895 VDWAALS = 52738.2318 EELEC = -485639.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6859E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 184559.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318175.0663 EKtot = 78391.3281 EPtot = -396566.3944 BOND = 1368.1620 ANGLE = 3742.7568 DIHED = 5375.0695 1-4 NB = 1795.3787 1-4 EEL = 24281.6455 VDWAALS = 52491.3360 EELEC = -485620.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 184560.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.3604 EKtot = 78012.5896 EPtot = -396186.9500 BOND = 1391.2491 ANGLE = 3785.4061 DIHED = 5332.5406 1-4 NB = 1777.2047 1-4 EEL = 24240.5547 VDWAALS = 52275.2644 EELEC = -484989.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 184561.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318176.5043 EKtot = 78004.4484 EPtot = -396180.9527 BOND = 1361.2561 ANGLE = 3736.9376 DIHED = 5430.9386 1-4 NB = 1797.0496 1-4 EEL = 24314.8792 VDWAALS = 52434.4953 EELEC = -485256.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 184562.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318174.7689 EKtot = 77986.8676 EPtot = -396161.6365 BOND = 1454.6009 ANGLE = 3728.6815 DIHED = 5389.1194 1-4 NB = 1766.8880 1-4 EEL = 24281.1715 VDWAALS = 52506.0161 EELEC = -485288.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 184563.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318175.7687 EKtot = 77957.2629 EPtot = -396133.0316 BOND = 1365.7270 ANGLE = 3795.3508 DIHED = 5363.7031 1-4 NB = 1796.1214 1-4 EEL = 24343.8628 VDWAALS = 52479.1994 EELEC = -485276.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 184564.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318174.5822 EKtot = 77833.5925 EPtot = -396008.1747 BOND = 1385.2476 ANGLE = 3815.8624 DIHED = 5392.1093 1-4 NB = 1793.9767 1-4 EEL = 24372.4672 VDWAALS = 52739.8297 EELEC = -485507.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 184565.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.8417 EKtot = 78103.7498 EPtot = -396277.5915 BOND = 1412.6581 ANGLE = 3758.1244 DIHED = 5371.7474 1-4 NB = 1764.0989 1-4 EEL = 24374.3252 VDWAALS = 52385.8499 EELEC = -485344.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 184566.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318173.8382 EKtot = 77855.1841 EPtot = -396029.0223 BOND = 1444.0355 ANGLE = 3819.9118 DIHED = 5338.6602 1-4 NB = 1782.8651 1-4 EEL = 24342.3316 VDWAALS = 52344.1063 EELEC = -485100.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 184567.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318176.1666 EKtot = 78272.3268 EPtot = -396448.4934 BOND = 1382.4327 ANGLE = 3693.9389 DIHED = 5390.0790 1-4 NB = 1828.4481 1-4 EEL = 24399.9363 VDWAALS = 52404.5781 EELEC = -485547.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 184568.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318176.7124 EKtot = 78161.8458 EPtot = -396338.5582 BOND = 1327.6901 ANGLE = 3679.9191 DIHED = 5375.3032 1-4 NB = 1812.3550 1-4 EEL = 24405.2517 VDWAALS = 52275.6491 EELEC = -485214.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 184569.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318175.8403 EKtot = 78156.8532 EPtot = -396332.6935 BOND = 1432.7309 ANGLE = 3687.0771 DIHED = 5355.0019 1-4 NB = 1793.4601 1-4 EEL = 24328.9148 VDWAALS = 52273.1084 EELEC = -485202.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 184570.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318172.5942 EKtot = 77943.2931 EPtot = -396115.8873 BOND = 1452.3954 ANGLE = 3725.2863 DIHED = 5369.0835 1-4 NB = 1775.3845 1-4 EEL = 24300.6210 VDWAALS = 52558.6740 EELEC = -485297.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 184571.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318176.4320 EKtot = 78283.2800 EPtot = -396459.7120 BOND = 1370.5526 ANGLE = 3684.6640 DIHED = 5401.0865 1-4 NB = 1801.2354 1-4 EEL = 24445.8844 VDWAALS = 52014.6214 EELEC = -485177.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 184572.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318175.8560 EKtot = 78213.2284 EPtot = -396389.0844 BOND = 1440.8151 ANGLE = 3661.1406 DIHED = 5418.6548 1-4 NB = 1762.0417 1-4 EEL = 24370.4050 VDWAALS = 52476.3337 EELEC = -485518.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 184573.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318175.5429 EKtot = 77854.8619 EPtot = -396030.4048 BOND = 1417.0841 ANGLE = 3716.9385 DIHED = 5398.1118 1-4 NB = 1803.6769 1-4 EEL = 24362.3017 VDWAALS = 52405.8555 EELEC = -485134.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 184574.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318173.4049 EKtot = 77918.6277 EPtot = -396092.0325 BOND = 1395.5311 ANGLE = 3710.2462 DIHED = 5392.7423 1-4 NB = 1779.7905 1-4 EEL = 24312.3072 VDWAALS = 52488.1945 EELEC = -485170.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 184575.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318175.4837 EKtot = 78484.8936 EPtot = -396660.3773 BOND = 1370.0192 ANGLE = 3659.9478 DIHED = 5376.7001 1-4 NB = 1805.8324 1-4 EEL = 24370.9236 VDWAALS = 52640.7283 EELEC = -485884.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 184576.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318174.4003 EKtot = 78054.2243 EPtot = -396228.6246 BOND = 1321.4925 ANGLE = 3771.4904 DIHED = 5369.6969 1-4 NB = 1821.1353 1-4 EEL = 24420.7851 VDWAALS = 51731.4281 EELEC = -484664.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 184577.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318174.8060 EKtot = 77943.0892 EPtot = -396117.8952 BOND = 1391.0137 ANGLE = 3681.9146 DIHED = 5363.0092 1-4 NB = 1780.3898 1-4 EEL = 24321.9764 VDWAALS = 52293.7521 EELEC = -484949.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 184578.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318174.9900 EKtot = 78103.5442 EPtot = -396278.5342 BOND = 1379.5520 ANGLE = 3670.7518 DIHED = 5372.6551 1-4 NB = 1814.5312 1-4 EEL = 24317.5506 VDWAALS = 52106.7437 EELEC = -484940.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 184579.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318175.8897 EKtot = 78001.4076 EPtot = -396177.2973 BOND = 1343.8410 ANGLE = 3657.0334 DIHED = 5366.6614 1-4 NB = 1809.3127 1-4 EEL = 24334.5076 VDWAALS = 52533.8757 EELEC = -485222.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 184580.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318174.2311 EKtot = 78281.7785 EPtot = -396456.0096 BOND = 1425.6440 ANGLE = 3686.6015 DIHED = 5355.4762 1-4 NB = 1782.3664 1-4 EEL = 24354.4261 VDWAALS = 53196.9810 EELEC = -486257.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 184581.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.1364 EKtot = 78135.2477 EPtot = -396308.3841 BOND = 1383.4918 ANGLE = 3749.2711 DIHED = 5388.6026 1-4 NB = 1775.8287 1-4 EEL = 24357.0093 VDWAALS = 52611.1195 EELEC = -485573.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 184582.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318176.4331 EKtot = 77924.4737 EPtot = -396100.9068 BOND = 1398.6001 ANGLE = 3640.3775 DIHED = 5409.2977 1-4 NB = 1798.8175 1-4 EEL = 24340.0826 VDWAALS = 52374.0577 EELEC = -485062.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 184583.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318174.7077 EKtot = 77873.9171 EPtot = -396048.6247 BOND = 1366.7001 ANGLE = 3776.0176 DIHED = 5359.1628 1-4 NB = 1800.0360 1-4 EEL = 24398.2155 VDWAALS = 52384.4267 EELEC = -485133.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 184584.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318174.7345 EKtot = 78198.5072 EPtot = -396373.2417 BOND = 1371.9061 ANGLE = 3734.7054 DIHED = 5404.4998 1-4 NB = 1791.0339 1-4 EEL = 24367.2274 VDWAALS = 51864.8135 EELEC = -484907.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 184585.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318174.4864 EKtot = 78065.8505 EPtot = -396240.3369 BOND = 1388.0677 ANGLE = 3687.1589 DIHED = 5347.5229 1-4 NB = 1808.5183 1-4 EEL = 24423.5782 VDWAALS = 51857.4660 EELEC = -484752.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 184586.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318175.0267 EKtot = 78145.5951 EPtot = -396320.6218 BOND = 1410.8158 ANGLE = 3725.9923 DIHED = 5365.6774 1-4 NB = 1794.2995 1-4 EEL = 24404.4782 VDWAALS = 51710.7761 EELEC = -484732.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 184587.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318173.4284 EKtot = 77823.8357 EPtot = -395997.2641 BOND = 1415.8401 ANGLE = 3775.8172 DIHED = 5351.0104 1-4 NB = 1795.5178 1-4 EEL = 24360.1597 VDWAALS = 52132.4151 EELEC = -484828.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 184588.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318175.2000 EKtot = 78089.6585 EPtot = -396264.8585 BOND = 1407.5314 ANGLE = 3715.8795 DIHED = 5368.6623 1-4 NB = 1783.4640 1-4 EEL = 24404.2259 VDWAALS = 53121.1921 EELEC = -486065.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 184589.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318175.5916 EKtot = 78101.4577 EPtot = -396277.0493 BOND = 1390.1502 ANGLE = 3724.6957 DIHED = 5362.7041 1-4 NB = 1821.0753 1-4 EEL = 24428.2099 VDWAALS = 52439.2934 EELEC = -485443.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 184590.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318173.9344 EKtot = 78127.2267 EPtot = -396301.1612 BOND = 1442.0111 ANGLE = 3693.7259 DIHED = 5413.2979 1-4 NB = 1784.6293 1-4 EEL = 24392.0614 VDWAALS = 52862.9115 EELEC = -485889.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 184591.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318175.1041 EKtot = 77768.5503 EPtot = -395943.6544 BOND = 1428.5970 ANGLE = 3654.8145 DIHED = 5399.2352 1-4 NB = 1787.2367 1-4 EEL = 24395.6654 VDWAALS = 51822.2206 EELEC = -484431.4239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 184592.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318176.6726 EKtot = 78271.2561 EPtot = -396447.9288 BOND = 1435.3379 ANGLE = 3649.4732 DIHED = 5365.2303 1-4 NB = 1791.8325 1-4 EEL = 24409.8719 VDWAALS = 52275.7601 EELEC = -485375.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 184593.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318175.3464 EKtot = 78141.8422 EPtot = -396317.1887 BOND = 1374.1007 ANGLE = 3747.9460 DIHED = 5358.1701 1-4 NB = 1797.8334 1-4 EEL = 24440.8267 VDWAALS = 52886.8444 EELEC = -485922.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 184594.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318174.8876 EKtot = 78086.7765 EPtot = -396261.6640 BOND = 1355.0864 ANGLE = 3765.4193 DIHED = 5400.5419 1-4 NB = 1797.4917 1-4 EEL = 24425.6836 VDWAALS = 52760.5840 EELEC = -485766.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 184595.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318173.4199 EKtot = 77812.4458 EPtot = -395985.8657 BOND = 1419.4815 ANGLE = 3697.3324 DIHED = 5361.7644 1-4 NB = 1801.2216 1-4 EEL = 24430.0460 VDWAALS = 52970.5497 EELEC = -485666.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 184596.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.2083 EKtot = 78077.6977 EPtot = -396251.9060 BOND = 1410.4288 ANGLE = 3769.2848 DIHED = 5381.9310 1-4 NB = 1788.7528 1-4 EEL = 24383.0583 VDWAALS = 52959.9818 EELEC = -485945.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 184597.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318176.0507 EKtot = 78501.4005 EPtot = -396677.4511 BOND = 1372.5908 ANGLE = 3762.6172 DIHED = 5399.7881 1-4 NB = 1766.9884 1-4 EEL = 24340.1570 VDWAALS = 53143.5926 EELEC = -486463.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 184598.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.0999 EKtot = 78117.5214 EPtot = -396291.6213 BOND = 1473.5132 ANGLE = 3693.4845 DIHED = 5399.1542 1-4 NB = 1794.5436 1-4 EEL = 24299.5086 VDWAALS = 52497.7181 EELEC = -485449.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 184599.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318175.5234 EKtot = 78182.7092 EPtot = -396358.2327 BOND = 1441.4484 ANGLE = 3721.6659 DIHED = 5406.5729 1-4 NB = 1824.6510 1-4 EEL = 24396.9253 VDWAALS = 52550.8830 EELEC = -485700.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 184600.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318175.0253 EKtot = 78149.6974 EPtot = -396324.7226 BOND = 1422.9574 ANGLE = 3724.1976 DIHED = 5413.6198 1-4 NB = 1810.4877 1-4 EEL = 24330.0303 VDWAALS = 52539.3045 EELEC = -485565.3201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 184601.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318174.2244 EKtot = 78145.4760 EPtot = -396319.7004 BOND = 1364.4722 ANGLE = 3759.5878 DIHED = 5360.4272 1-4 NB = 1778.0908 1-4 EEL = 24371.1245 VDWAALS = 53005.3723 EELEC = -485958.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 184602.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318174.4566 EKtot = 78295.6562 EPtot = -396470.1128 BOND = 1382.6682 ANGLE = 3756.2980 DIHED = 5373.1931 1-4 NB = 1785.0148 1-4 EEL = 24425.6223 VDWAALS = 52512.2746 EELEC = -485705.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 184603.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.9297 EKtot = 78052.6654 EPtot = -396227.5951 BOND = 1403.8458 ANGLE = 3858.0778 DIHED = 5381.1357 1-4 NB = 1765.5275 1-4 EEL = 24322.4795 VDWAALS = 52347.9179 EELEC = -485306.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 184604.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318175.5131 EKtot = 78081.1463 EPtot = -396256.6593 BOND = 1366.7480 ANGLE = 3783.3391 DIHED = 5376.8741 1-4 NB = 1789.5628 1-4 EEL = 24362.5240 VDWAALS = 52652.2105 EELEC = -485587.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 184605.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318175.6931 EKtot = 77979.8727 EPtot = -396155.5658 BOND = 1407.3200 ANGLE = 3685.6081 DIHED = 5383.1604 1-4 NB = 1782.2630 1-4 EEL = 24319.2584 VDWAALS = 52417.1209 EELEC = -485150.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 184606.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318176.1341 EKtot = 78169.9719 EPtot = -396346.1060 BOND = 1420.0568 ANGLE = 3731.8782 DIHED = 5380.1040 1-4 NB = 1774.6304 1-4 EEL = 24275.2091 VDWAALS = 52203.1447 EELEC = -485131.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 184607.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318175.5683 EKtot = 78359.0809 EPtot = -396534.6492 BOND = 1362.2573 ANGLE = 3647.7558 DIHED = 5393.4536 1-4 NB = 1786.8944 1-4 EEL = 24415.4362 VDWAALS = 52198.3983 EELEC = -485338.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 184608.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318175.5856 EKtot = 78182.9320 EPtot = -396358.5176 BOND = 1440.8695 ANGLE = 3667.8441 DIHED = 5373.0691 1-4 NB = 1771.7071 1-4 EEL = 24294.6287 VDWAALS = 53229.2526 EELEC = -486135.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 184609.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318175.8637 EKtot = 78093.2163 EPtot = -396269.0800 BOND = 1373.6094 ANGLE = 3654.7938 DIHED = 5407.9505 1-4 NB = 1796.6509 1-4 EEL = 24410.6261 VDWAALS = 51900.0974 EELEC = -484812.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 184610.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.8076 EKtot = 78023.6669 EPtot = -396196.4744 BOND = 1383.1239 ANGLE = 3800.5364 DIHED = 5397.5986 1-4 NB = 1794.2818 1-4 EEL = 24392.6292 VDWAALS = 52451.7384 EELEC = -485416.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 184611.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.9029 EKtot = 78138.0778 EPtot = -396312.9807 BOND = 1416.9063 ANGLE = 3739.1357 DIHED = 5408.9346 1-4 NB = 1759.3818 1-4 EEL = 24295.4832 VDWAALS = 52525.0314 EELEC = -485457.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 184612.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318177.5279 EKtot = 78317.9249 EPtot = -396495.4528 BOND = 1358.9411 ANGLE = 3656.3350 DIHED = 5370.4969 1-4 NB = 1795.7147 1-4 EEL = 24379.1696 VDWAALS = 52538.9853 EELEC = -485595.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 184613.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318175.3461 EKtot = 78142.7684 EPtot = -396318.1146 BOND = 1366.5387 ANGLE = 3750.9430 DIHED = 5395.7048 1-4 NB = 1782.0383 1-4 EEL = 24393.1661 VDWAALS = 51735.4150 EELEC = -484741.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 184614.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318176.1094 EKtot = 78142.5812 EPtot = -396318.6906 BOND = 1351.4713 ANGLE = 3663.6395 DIHED = 5399.3945 1-4 NB = 1805.7157 1-4 EEL = 24418.9425 VDWAALS = 52287.4015 EELEC = -485245.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 184615.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318174.1790 EKtot = 78015.8649 EPtot = -396190.0439 BOND = 1374.0058 ANGLE = 3657.3711 DIHED = 5430.6249 1-4 NB = 1783.5452 1-4 EEL = 24381.1971 VDWAALS = 52791.0270 EELEC = -485607.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 184616.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.0756 EKtot = 78024.6486 EPtot = -396198.7242 BOND = 1420.6071 ANGLE = 3646.7577 DIHED = 5389.8252 1-4 NB = 1767.6434 1-4 EEL = 24313.0243 VDWAALS = 52074.5910 EELEC = -484811.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 184617.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318175.6523 EKtot = 78323.7689 EPtot = -396499.4212 BOND = 1355.5465 ANGLE = 3701.8897 DIHED = 5339.5894 1-4 NB = 1799.1823 1-4 EEL = 24329.0943 VDWAALS = 52674.3255 EELEC = -485699.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 184618.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318175.0432 EKtot = 78060.7279 EPtot = -396235.7710 BOND = 1395.6816 ANGLE = 3744.1422 DIHED = 5377.9252 1-4 NB = 1772.6193 1-4 EEL = 24317.7470 VDWAALS = 53051.9957 EELEC = -485895.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 184619.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318174.7917 EKtot = 78172.7344 EPtot = -396347.5261 BOND = 1381.8962 ANGLE = 3735.1827 DIHED = 5353.0654 1-4 NB = 1821.8999 1-4 EEL = 24347.0842 VDWAALS = 52734.2972 EELEC = -485720.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 184620.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318173.6859 EKtot = 78252.8594 EPtot = -396426.5454 BOND = 1421.7987 ANGLE = 3715.9287 DIHED = 5374.2898 1-4 NB = 1798.7799 1-4 EEL = 24339.1250 VDWAALS = 52450.7957 EELEC = -485527.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 184621.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318176.2152 EKtot = 78343.2336 EPtot = -396519.4488 BOND = 1399.6592 ANGLE = 3676.4281 DIHED = 5397.4014 1-4 NB = 1788.8373 1-4 EEL = 24306.6699 VDWAALS = 52067.5905 EELEC = -485156.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 184622.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318176.1870 EKtot = 78272.9704 EPtot = -396449.1574 BOND = 1437.5017 ANGLE = 3722.9288 DIHED = 5393.6497 1-4 NB = 1782.1276 1-4 EEL = 24259.3412 VDWAALS = 52952.6940 EELEC = -485997.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 184623.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318176.4892 EKtot = 78058.2640 EPtot = -396234.7532 BOND = 1387.7933 ANGLE = 3598.2216 DIHED = 5321.3848 1-4 NB = 1808.6138 1-4 EEL = 24424.0489 VDWAALS = 52313.5207 EELEC = -485088.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 184624.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318175.5141 EKtot = 77980.1344 EPtot = -396155.6485 BOND = 1384.2726 ANGLE = 3704.1597 DIHED = 5389.8911 1-4 NB = 1826.1106 1-4 EEL = 24378.6379 VDWAALS = 52233.2767 EELEC = -485071.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 184625.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.3306 EKtot = 78019.9656 EPtot = -396194.2962 BOND = 1366.1000 ANGLE = 3707.7614 DIHED = 5384.4852 1-4 NB = 1807.6979 1-4 EEL = 24356.7938 VDWAALS = 52610.4843 EELEC = -485427.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 184626.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318176.7348 EKtot = 78128.5414 EPtot = -396305.2762 BOND = 1325.0618 ANGLE = 3702.0823 DIHED = 5389.4167 1-4 NB = 1799.7503 1-4 EEL = 24420.8187 VDWAALS = 51713.0001 EELEC = -484655.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 184627.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.2453 EKtot = 78024.3270 EPtot = -396198.5723 BOND = 1423.5907 ANGLE = 3731.7655 DIHED = 5381.3352 1-4 NB = 1777.5895 1-4 EEL = 24367.4843 VDWAALS = 53127.3167 EELEC = -486007.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 184628.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318175.8315 EKtot = 78117.1716 EPtot = -396293.0031 BOND = 1396.8716 ANGLE = 3679.6594 DIHED = 5365.2890 1-4 NB = 1836.0550 1-4 EEL = 24394.0215 VDWAALS = 52381.9796 EELEC = -485346.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 184629.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318175.1524 EKtot = 78397.5167 EPtot = -396572.6691 BOND = 1397.2765 ANGLE = 3608.7968 DIHED = 5393.2094 1-4 NB = 1817.9268 1-4 EEL = 24417.9980 VDWAALS = 52434.0417 EELEC = -485641.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 184630.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318175.7679 EKtot = 78347.3943 EPtot = -396523.1622 BOND = 1363.9353 ANGLE = 3696.7031 DIHED = 5386.4662 1-4 NB = 1823.6188 1-4 EEL = 24337.0632 VDWAALS = 52255.7151 EELEC = -485386.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 184631.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318175.9019 EKtot = 78083.6851 EPtot = -396259.5870 BOND = 1381.0207 ANGLE = 3647.9324 DIHED = 5386.6793 1-4 NB = 1809.4622 1-4 EEL = 24337.5669 VDWAALS = 52699.1844 EELEC = -485521.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 184632.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318174.5670 EKtot = 78081.9140 EPtot = -396256.4810 BOND = 1428.2320 ANGLE = 3727.9437 DIHED = 5364.2289 1-4 NB = 1792.8763 1-4 EEL = 24359.6963 VDWAALS = 52366.7515 EELEC = -485296.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 184633.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.2179 EKtot = 78018.2009 EPtot = -396192.4188 BOND = 1385.4338 ANGLE = 3639.0341 DIHED = 5375.2773 1-4 NB = 1810.6463 1-4 EEL = 24377.2983 VDWAALS = 52810.5673 EELEC = -485590.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 184634.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.4632 EKtot = 78118.9561 EPtot = -396293.4193 BOND = 1433.3667 ANGLE = 3712.2691 DIHED = 5386.0335 1-4 NB = 1771.1349 1-4 EEL = 24299.0297 VDWAALS = 52219.0247 EELEC = -485114.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 184635.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.9278 EKtot = 78010.5433 EPtot = -396185.4711 BOND = 1391.6277 ANGLE = 3693.1353 DIHED = 5399.2690 1-4 NB = 1800.1825 1-4 EEL = 24350.8307 VDWAALS = 53085.3988 EELEC = -485905.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 184636.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318176.7951 EKtot = 78089.8738 EPtot = -396266.6689 BOND = 1338.2883 ANGLE = 3676.5585 DIHED = 5340.5438 1-4 NB = 1825.2142 1-4 EEL = 24439.0264 VDWAALS = 52083.0349 EELEC = -484969.3350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 184637.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318175.6954 EKtot = 78048.1392 EPtot = -396223.8345 BOND = 1403.0519 ANGLE = 3653.3527 DIHED = 5369.2584 1-4 NB = 1787.1129 1-4 EEL = 24337.1006 VDWAALS = 52502.8777 EELEC = -485276.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 184638.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318174.2764 EKtot = 78257.7861 EPtot = -396432.0625 BOND = 1336.8457 ANGLE = 3700.5104 DIHED = 5366.3421 1-4 NB = 1771.5585 1-4 EEL = 24373.9995 VDWAALS = 52410.4249 EELEC = -485391.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 184639.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318175.1115 EKtot = 77993.6966 EPtot = -396168.8081 BOND = 1390.1071 ANGLE = 3558.1868 DIHED = 5385.2496 1-4 NB = 1798.8053 1-4 EEL = 24386.2312 VDWAALS = 52690.5414 EELEC = -485377.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 184640.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.6828 EKtot = 77934.1188 EPtot = -396107.8015 BOND = 1403.4464 ANGLE = 3656.6852 DIHED = 5364.7059 1-4 NB = 1770.3934 1-4 EEL = 24314.5482 VDWAALS = 52229.2887 EELEC = -484846.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 184641.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318173.1202 EKtot = 77909.1344 EPtot = -396082.2547 BOND = 1388.4849 ANGLE = 3691.4971 DIHED = 5373.8882 1-4 NB = 1783.0986 1-4 EEL = 24322.7936 VDWAALS = 52455.1774 EELEC = -485097.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 184642.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318175.3362 EKtot = 77956.7059 EPtot = -396132.0421 BOND = 1358.0219 ANGLE = 3665.5598 DIHED = 5359.0686 1-4 NB = 1792.6086 1-4 EEL = 24326.1369 VDWAALS = 52332.9357 EELEC = -484966.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 184643.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.3164 EKtot = 78027.1324 EPtot = -396201.4488 BOND = 1398.0907 ANGLE = 3698.1823 DIHED = 5388.4081 1-4 NB = 1787.4498 1-4 EEL = 24257.6511 VDWAALS = 52704.9470 EELEC = -485436.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 184644.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.3310 EKtot = 78064.0998 EPtot = -396237.4309 BOND = 1401.1244 ANGLE = 3731.9110 DIHED = 5377.2496 1-4 NB = 1768.5107 1-4 EEL = 24317.3647 VDWAALS = 52664.7034 EELEC = -485498.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 184645.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318174.7612 EKtot = 78033.4170 EPtot = -396208.1781 BOND = 1407.8802 ANGLE = 3729.0896 DIHED = 5327.2070 1-4 NB = 1801.5885 1-4 EEL = 24298.6817 VDWAALS = 52090.5629 EELEC = -484863.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 184646.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318173.6020 EKtot = 78094.2761 EPtot = -396267.8781 BOND = 1407.9852 ANGLE = 3680.7655 DIHED = 5342.1924 1-4 NB = 1762.9422 1-4 EEL = 24337.1465 VDWAALS = 52574.0602 EELEC = -485372.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 184647.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318173.4698 EKtot = 77891.3517 EPtot = -396064.8215 BOND = 1407.5704 ANGLE = 3671.5247 DIHED = 5365.9311 1-4 NB = 1765.2414 1-4 EEL = 24280.1542 VDWAALS = 52431.0268 EELEC = -484986.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 184648.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318174.0950 EKtot = 78091.5790 EPtot = -396265.6740 BOND = 1392.8859 ANGLE = 3719.4391 DIHED = 5364.8297 1-4 NB = 1781.9714 1-4 EEL = 24281.0803 VDWAALS = 52359.6149 EELEC = -485165.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 184649.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.3487 EKtot = 78217.9792 EPtot = -396391.3279 BOND = 1375.9026 ANGLE = 3690.9077 DIHED = 5372.6685 1-4 NB = 1809.7434 1-4 EEL = 24388.0881 VDWAALS = 52869.9906 EELEC = -485898.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 184650.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318174.2994 EKtot = 78154.6795 EPtot = -396328.9789 BOND = 1373.6407 ANGLE = 3702.9217 DIHED = 5349.3761 1-4 NB = 1805.8572 1-4 EEL = 24391.8305 VDWAALS = 52392.5843 EELEC = -485345.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 184651.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318174.5052 EKtot = 77784.7020 EPtot = -395959.2073 BOND = 1377.5277 ANGLE = 3681.1061 DIHED = 5381.0639 1-4 NB = 1813.8861 1-4 EEL = 24501.1663 VDWAALS = 52416.3520 EELEC = -485130.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 184652.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318176.2072 EKtot = 78199.8541 EPtot = -396376.0613 BOND = 1385.9166 ANGLE = 3651.2835 DIHED = 5336.7282 1-4 NB = 1792.2573 1-4 EEL = 24459.7347 VDWAALS = 52180.7414 EELEC = -485182.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 184653.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318174.9884 EKtot = 77870.4048 EPtot = -396045.3932 BOND = 1394.2655 ANGLE = 3689.8813 DIHED = 5338.7152 1-4 NB = 1815.2303 1-4 EEL = 24384.7030 VDWAALS = 52297.2139 EELEC = -484965.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 184654.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.9570 EKtot = 77978.5524 EPtot = -396153.5094 BOND = 1370.2404 ANGLE = 3662.7295 DIHED = 5362.1818 1-4 NB = 1805.3290 1-4 EEL = 24413.0077 VDWAALS = 52394.3149 EELEC = -485161.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 184655.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318175.9119 EKtot = 78124.6634 EPtot = -396300.5753 BOND = 1432.5906 ANGLE = 3695.4168 DIHED = 5392.7618 1-4 NB = 1788.5733 1-4 EEL = 24274.3504 VDWAALS = 52398.4163 EELEC = -485282.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 184656.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318173.5100 EKtot = 77732.7868 EPtot = -395906.2968 BOND = 1410.6389 ANGLE = 3810.3627 DIHED = 5364.3359 1-4 NB = 1774.3393 1-4 EEL = 24328.6653 VDWAALS = 52322.9880 EELEC = -484917.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 184657.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318173.8788 EKtot = 78017.6335 EPtot = -396191.5123 BOND = 1359.9078 ANGLE = 3752.8142 DIHED = 5364.8036 1-4 NB = 1827.5291 1-4 EEL = 24408.7184 VDWAALS = 52928.4139 EELEC = -485833.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 184658.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318174.3018 EKtot = 78133.9262 EPtot = -396308.2279 BOND = 1335.8005 ANGLE = 3696.8716 DIHED = 5378.2728 1-4 NB = 1811.0598 1-4 EEL = 24406.0552 VDWAALS = 52321.7179 EELEC = -485258.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 184659.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318175.0239 EKtot = 78337.2456 EPtot = -396512.2695 BOND = 1429.2360 ANGLE = 3694.5903 DIHED = 5330.4928 1-4 NB = 1776.5556 1-4 EEL = 24320.9559 VDWAALS = 52379.6899 EELEC = -485443.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 184660.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318174.5744 EKtot = 77909.7703 EPtot = -396084.3447 BOND = 1414.8487 ANGLE = 3682.1611 DIHED = 5361.3912 1-4 NB = 1811.5451 1-4 EEL = 24419.3031 VDWAALS = 52209.3001 EELEC = -484982.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 184661.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.9487 EKtot = 78155.0235 EPtot = -396328.9722 BOND = 1362.5475 ANGLE = 3711.3512 DIHED = 5375.0046 1-4 NB = 1797.0951 1-4 EEL = 24382.3832 VDWAALS = 52286.5576 EELEC = -485243.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 184662.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318174.4322 EKtot = 78077.0528 EPtot = -396251.4850 BOND = 1432.6063 ANGLE = 3701.7004 DIHED = 5367.3956 1-4 NB = 1797.4091 1-4 EEL = 24359.6765 VDWAALS = 52951.5249 EELEC = -485861.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 184663.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318173.3262 EKtot = 78002.8389 EPtot = -396176.1651 BOND = 1427.9116 ANGLE = 3718.0023 DIHED = 5371.4255 1-4 NB = 1776.2669 1-4 EEL = 24363.2251 VDWAALS = 52699.4280 EELEC = -485532.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 184664.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.2266 EKtot = 78143.1459 EPtot = -396316.3726 BOND = 1408.9460 ANGLE = 3760.8943 DIHED = 5360.7347 1-4 NB = 1784.3347 1-4 EEL = 24318.0764 VDWAALS = 52346.9070 EELEC = -485296.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 184665.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318173.8882 EKtot = 78161.7788 EPtot = -396335.6671 BOND = 1352.2386 ANGLE = 3747.1604 DIHED = 5382.4162 1-4 NB = 1812.0078 1-4 EEL = 24397.1092 VDWAALS = 52063.1276 EELEC = -485089.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 184666.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.7292 EKtot = 78009.7197 EPtot = -396183.4489 BOND = 1411.6055 ANGLE = 3739.1808 DIHED = 5390.5579 1-4 NB = 1769.9882 1-4 EEL = 24352.0239 VDWAALS = 52158.6369 EELEC = -485005.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 184667.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.9504 EKtot = 78122.3472 EPtot = -396295.2976 BOND = 1374.6678 ANGLE = 3693.0141 DIHED = 5402.5799 1-4 NB = 1784.2404 1-4 EEL = 24376.8827 VDWAALS = 52395.0205 EELEC = -485321.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 184668.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.1385 EKtot = 78078.3254 EPtot = -396252.4638 BOND = 1404.0088 ANGLE = 3664.8125 DIHED = 5347.4322 1-4 NB = 1790.2040 1-4 EEL = 24367.8888 VDWAALS = 52711.4462 EELEC = -485538.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 184669.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.4989 EKtot = 78050.7461 EPtot = -396224.2450 BOND = 1370.1676 ANGLE = 3734.7372 DIHED = 5373.1369 1-4 NB = 1795.9666 1-4 EEL = 24326.2933 VDWAALS = 52682.9919 EELEC = -485507.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 184670.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318175.4273 EKtot = 78095.9177 EPtot = -396271.3449 BOND = 1385.5457 ANGLE = 3665.8972 DIHED = 5382.5659 1-4 NB = 1797.2426 1-4 EEL = 24368.6733 VDWAALS = 52364.5513 EELEC = -485235.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 184671.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318173.3715 EKtot = 77784.6937 EPtot = -395958.0653 BOND = 1390.2269 ANGLE = 3741.4942 DIHED = 5368.1356 1-4 NB = 1806.6678 1-4 EEL = 24319.3005 VDWAALS = 52481.8986 EELEC = -485065.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 184672.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.6043 EKtot = 78147.3160 EPtot = -396320.9203 BOND = 1406.3543 ANGLE = 3675.7497 DIHED = 5369.8929 1-4 NB = 1807.7720 1-4 EEL = 24368.0360 VDWAALS = 52378.1699 EELEC = -485326.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 184673.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318175.6984 EKtot = 78071.2035 EPtot = -396246.9019 BOND = 1437.7067 ANGLE = 3673.3618 DIHED = 5372.5113 1-4 NB = 1783.8176 1-4 EEL = 24346.5649 VDWAALS = 52528.9012 EELEC = -485389.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 184674.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318174.8187 EKtot = 78165.3088 EPtot = -396340.1275 BOND = 1394.0974 ANGLE = 3726.0766 DIHED = 5373.8829 1-4 NB = 1773.9050 1-4 EEL = 24289.0511 VDWAALS = 52396.7851 EELEC = -485293.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 184675.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318173.2000 EKtot = 78237.9546 EPtot = -396411.1546 BOND = 1414.1381 ANGLE = 3670.4620 DIHED = 5384.3073 1-4 NB = 1773.4306 1-4 EEL = 24330.4266 VDWAALS = 52726.8598 EELEC = -485710.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 184676.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318175.4401 EKtot = 78157.8467 EPtot = -396333.2868 BOND = 1363.4731 ANGLE = 3686.3571 DIHED = 5371.4775 1-4 NB = 1770.0374 1-4 EEL = 24388.6603 VDWAALS = 52287.2324 EELEC = -485200.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 184677.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318175.5721 EKtot = 77976.9344 EPtot = -396152.5065 BOND = 1398.4342 ANGLE = 3748.9781 DIHED = 5421.6906 1-4 NB = 1781.6221 1-4 EEL = 24282.2298 VDWAALS = 51743.4420 EELEC = -484528.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 184678.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318174.3617 EKtot = 78088.4619 EPtot = -396262.8236 BOND = 1346.3632 ANGLE = 3687.4247 DIHED = 5374.8224 1-4 NB = 1798.4218 1-4 EEL = 24376.2796 VDWAALS = 52732.5881 EELEC = -485578.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 184679.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318175.1325 EKtot = 78469.8069 EPtot = -396644.9395 BOND = 1373.1701 ANGLE = 3766.6545 DIHED = 5390.7168 1-4 NB = 1794.9864 1-4 EEL = 24357.1981 VDWAALS = 52410.8947 EELEC = -485738.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 184680.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318174.1827 EKtot = 77934.0835 EPtot = -396108.2662 BOND = 1357.2752 ANGLE = 3778.0004 DIHED = 5348.9082 1-4 NB = 1776.0692 1-4 EEL = 24354.3710 VDWAALS = 52720.2122 EELEC = -485443.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 184681.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318174.1091 EKtot = 77903.3042 EPtot = -396077.4134 BOND = 1401.9434 ANGLE = 3654.1517 DIHED = 5412.2999 1-4 NB = 1790.4537 1-4 EEL = 24304.9503 VDWAALS = 52244.9287 EELEC = -484886.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 184682.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318175.2015 EKtot = 78343.8493 EPtot = -396519.0508 BOND = 1348.4383 ANGLE = 3726.4007 DIHED = 5352.5910 1-4 NB = 1782.8176 1-4 EEL = 24369.4947 VDWAALS = 52690.1733 EELEC = -485788.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 184683.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318175.8139 EKtot = 78368.0569 EPtot = -396543.8708 BOND = 1350.2835 ANGLE = 3705.6811 DIHED = 5321.4504 1-4 NB = 1768.2905 1-4 EEL = 24323.6049 VDWAALS = 52681.9950 EELEC = -485695.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 184684.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.7125 EKtot = 77934.8850 EPtot = -396108.5975 BOND = 1450.8541 ANGLE = 3778.8085 DIHED = 5368.8890 1-4 NB = 1778.6967 1-4 EEL = 24233.3786 VDWAALS = 52336.3085 EELEC = -485055.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 184685.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318175.6134 EKtot = 78265.2043 EPtot = -396440.8177 BOND = 1385.5212 ANGLE = 3691.2056 DIHED = 5366.7511 1-4 NB = 1770.6926 1-4 EEL = 24397.3584 VDWAALS = 52070.0459 EELEC = -485122.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 184686.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318174.6724 EKtot = 77801.0029 EPtot = -395975.6753 BOND = 1415.0555 ANGLE = 3691.7218 DIHED = 5395.0927 1-4 NB = 1788.1445 1-4 EEL = 24311.1482 VDWAALS = 52117.8781 EELEC = -484694.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 184687.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318175.7835 EKtot = 78116.4357 EPtot = -396292.2193 BOND = 1386.2480 ANGLE = 3742.1186 DIHED = 5376.8753 1-4 NB = 1799.9337 1-4 EEL = 24314.4929 VDWAALS = 52426.3445 EELEC = -485338.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 184688.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318174.1631 EKtot = 77980.7668 EPtot = -396154.9299 BOND = 1406.1860 ANGLE = 3697.9494 DIHED = 5370.3599 1-4 NB = 1771.4005 1-4 EEL = 24322.8319 VDWAALS = 52339.8566 EELEC = -485063.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 184689.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318173.7683 EKtot = 78028.3579 EPtot = -396202.1261 BOND = 1430.4126 ANGLE = 3695.2208 DIHED = 5377.8331 1-4 NB = 1793.6307 1-4 EEL = 24340.5762 VDWAALS = 52713.3289 EELEC = -485553.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 184690.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318174.3320 EKtot = 77848.1505 EPtot = -396022.4825 BOND = 1415.4399 ANGLE = 3700.1953 DIHED = 5332.9284 1-4 NB = 1765.5084 1-4 EEL = 24293.7613 VDWAALS = 52381.0850 EELEC = -484911.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 184691.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318174.3894 EKtot = 77828.4928 EPtot = -396002.8823 BOND = 1367.3642 ANGLE = 3770.6582 DIHED = 5366.9463 1-4 NB = 1772.2370 1-4 EEL = 24304.9564 VDWAALS = 52303.3386 EELEC = -484888.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 184692.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318177.0173 EKtot = 78446.7508 EPtot = -396623.7680 BOND = 1367.4392 ANGLE = 3670.8510 DIHED = 5378.1022 1-4 NB = 1775.8840 1-4 EEL = 24286.7918 VDWAALS = 52689.1419 EELEC = -485791.9781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 184693.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318175.0314 EKtot = 77975.7914 EPtot = -396150.8229 BOND = 1382.0587 ANGLE = 3718.4408 DIHED = 5386.8981 1-4 NB = 1791.1010 1-4 EEL = 24301.7588 VDWAALS = 52558.5582 EELEC = -485289.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 184694.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318175.1955 EKtot = 78208.0754 EPtot = -396383.2709 BOND = 1373.3795 ANGLE = 3696.7123 DIHED = 5397.1257 1-4 NB = 1771.6080 1-4 EEL = 24340.3379 VDWAALS = 52229.2850 EELEC = -485191.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 184695.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318176.0624 EKtot = 78069.1965 EPtot = -396245.2589 BOND = 1345.0670 ANGLE = 3679.7865 DIHED = 5385.1626 1-4 NB = 1781.2017 1-4 EEL = 24362.8252 VDWAALS = 52768.7264 EELEC = -485568.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 184696.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318175.9442 EKtot = 78265.0319 EPtot = -396440.9761 BOND = 1416.3808 ANGLE = 3713.5274 DIHED = 5385.6286 1-4 NB = 1781.4027 1-4 EEL = 24320.7637 VDWAALS = 52624.8557 EELEC = -485683.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 184697.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.8644 EKtot = 78077.0351 EPtot = -396250.8995 BOND = 1401.0034 ANGLE = 3774.1688 DIHED = 5390.3056 1-4 NB = 1745.9625 1-4 EEL = 24315.4212 VDWAALS = 52526.7511 EELEC = -485404.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 184698.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318174.3052 EKtot = 77903.8415 EPtot = -396078.1467 BOND = 1448.5910 ANGLE = 3620.8413 DIHED = 5357.8658 1-4 NB = 1816.9067 1-4 EEL = 24375.2999 VDWAALS = 52785.6475 EELEC = -485483.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 184699.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318173.8902 EKtot = 77863.9296 EPtot = -396037.8198 BOND = 1384.2517 ANGLE = 3744.5019 DIHED = 5336.3116 1-4 NB = 1810.4720 1-4 EEL = 24323.0599 VDWAALS = 52865.5441 EELEC = -485501.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 184700.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318174.7570 EKtot = 78123.8846 EPtot = -396298.6416 BOND = 1370.5956 ANGLE = 3673.1890 DIHED = 5398.9513 1-4 NB = 1810.8278 1-4 EEL = 24385.3024 VDWAALS = 52316.9266 EELEC = -485254.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 184701.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318175.9331 EKtot = 78188.6335 EPtot = -396364.5665 BOND = 1376.6542 ANGLE = 3662.9118 DIHED = 5362.2617 1-4 NB = 1814.1514 1-4 EEL = 24369.0820 VDWAALS = 53137.1313 EELEC = -486086.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 184702.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.3568 EKtot = 78027.7190 EPtot = -396202.0759 BOND = 1395.7260 ANGLE = 3788.5799 DIHED = 5387.3304 1-4 NB = 1800.0065 1-4 EEL = 24339.9812 VDWAALS = 52205.9686 EELEC = -485119.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 184703.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318175.4621 EKtot = 78132.0370 EPtot = -396307.4991 BOND = 1389.6912 ANGLE = 3713.2054 DIHED = 5390.0065 1-4 NB = 1775.9763 1-4 EEL = 24324.9847 VDWAALS = 52721.1406 EELEC = -485622.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 184704.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318173.9285 EKtot = 78258.4833 EPtot = -396432.4118 BOND = 1409.5576 ANGLE = 3769.9366 DIHED = 5353.2309 1-4 NB = 1790.2613 1-4 EEL = 24403.3388 VDWAALS = 53057.0654 EELEC = -486215.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 184705.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318174.8594 EKtot = 78277.7066 EPtot = -396452.5660 BOND = 1416.2567 ANGLE = 3799.6328 DIHED = 5408.1773 1-4 NB = 1756.4345 1-4 EEL = 24328.3518 VDWAALS = 52362.2372 EELEC = -485523.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3869E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 184706.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318176.0649 EKtot = 78044.2334 EPtot = -396220.2983 BOND = 1423.2360 ANGLE = 3701.7711 DIHED = 5380.3462 1-4 NB = 1804.1105 1-4 EEL = 24244.4918 VDWAALS = 52832.8099 EELEC = -485607.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 184707.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318174.9829 EKtot = 78058.9327 EPtot = -396233.9157 BOND = 1427.3763 ANGLE = 3753.1385 DIHED = 5350.6959 1-4 NB = 1790.9384 1-4 EEL = 24352.6288 VDWAALS = 52014.4759 EELEC = -484923.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 184708.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318175.1337 EKtot = 78274.6050 EPtot = -396449.7388 BOND = 1426.8466 ANGLE = 3802.6617 DIHED = 5385.6156 1-4 NB = 1778.8659 1-4 EEL = 24318.4143 VDWAALS = 52436.1170 EELEC = -485598.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 184709.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318177.0418 EKtot = 78475.6716 EPtot = -396652.7134 BOND = 1392.3382 ANGLE = 3713.5913 DIHED = 5378.4973 1-4 NB = 1801.0864 1-4 EEL = 24372.4977 VDWAALS = 52506.6494 EELEC = -485817.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 184710.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318176.4579 EKtot = 78061.6856 EPtot = -396238.1435 BOND = 1413.0054 ANGLE = 3728.2104 DIHED = 5388.1183 1-4 NB = 1790.8243 1-4 EEL = 24390.8940 VDWAALS = 52802.3646 EELEC = -485751.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 184711.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318176.0899 EKtot = 78022.6745 EPtot = -396198.7644 BOND = 1436.6602 ANGLE = 3689.2730 DIHED = 5353.0651 1-4 NB = 1762.3917 1-4 EEL = 24363.5196 VDWAALS = 52184.4790 EELEC = -484988.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 184712.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318175.0443 EKtot = 78134.8641 EPtot = -396309.9084 BOND = 1420.7324 ANGLE = 3688.3260 DIHED = 5389.6013 1-4 NB = 1775.6936 1-4 EEL = 24394.6700 VDWAALS = 52334.3229 EELEC = -485313.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 184713.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318175.0860 EKtot = 78309.1867 EPtot = -396484.2726 BOND = 1397.5766 ANGLE = 3751.6044 DIHED = 5392.6023 1-4 NB = 1751.4986 1-4 EEL = 24305.5962 VDWAALS = 52554.4418 EELEC = -485637.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 184714.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318173.4612 EKtot = 77860.7728 EPtot = -396034.2340 BOND = 1404.0319 ANGLE = 3691.3129 DIHED = 5377.0529 1-4 NB = 1794.2221 1-4 EEL = 24341.2526 VDWAALS = 51859.4402 EELEC = -484501.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 184715.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318176.2045 EKtot = 78146.2854 EPtot = -396322.4899 BOND = 1420.4946 ANGLE = 3653.5444 DIHED = 5400.2307 1-4 NB = 1766.2610 1-4 EEL = 24322.3671 VDWAALS = 52273.4831 EELEC = -485158.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 184716.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318174.2690 EKtot = 78421.8074 EPtot = -396596.0764 BOND = 1412.8330 ANGLE = 3723.1833 DIHED = 5393.1217 1-4 NB = 1776.7190 1-4 EEL = 24331.7311 VDWAALS = 52901.4228 EELEC = -486135.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 184717.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318175.4700 EKtot = 78072.3578 EPtot = -396247.8277 BOND = 1403.9430 ANGLE = 3700.2880 DIHED = 5389.1700 1-4 NB = 1791.8950 1-4 EEL = 24343.4765 VDWAALS = 52054.4898 EELEC = -484931.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 184718.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318175.8526 EKtot = 78033.0077 EPtot = -396208.8604 BOND = 1412.1517 ANGLE = 3685.8534 DIHED = 5410.9900 1-4 NB = 1772.2949 1-4 EEL = 24276.7537 VDWAALS = 52739.9584 EELEC = -485506.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 184719.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.0878 EKtot = 78138.5851 EPtot = -396312.6728 BOND = 1397.2143 ANGLE = 3724.6535 DIHED = 5375.5896 1-4 NB = 1770.2767 1-4 EEL = 24325.7245 VDWAALS = 52332.8438 EELEC = -485238.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 184720.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318174.4198 EKtot = 77927.6345 EPtot = -396102.0543 BOND = 1395.7470 ANGLE = 3747.2612 DIHED = 5416.6261 1-4 NB = 1796.1493 1-4 EEL = 24322.1883 VDWAALS = 52646.6015 EELEC = -485426.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 184721.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318174.8037 EKtot = 78206.0290 EPtot = -396380.8327 BOND = 1441.9025 ANGLE = 3593.7495 DIHED = 5412.0809 1-4 NB = 1795.4801 1-4 EEL = 24383.4025 VDWAALS = 52804.9545 EELEC = -485812.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 184722.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318174.9662 EKtot = 78036.1409 EPtot = -396211.1071 BOND = 1428.0732 ANGLE = 3765.9939 DIHED = 5330.1112 1-4 NB = 1819.8117 1-4 EEL = 24316.5892 VDWAALS = 52529.0461 EELEC = -485400.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 184723.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318174.4509 EKtot = 78323.2986 EPtot = -396497.7495 BOND = 1458.5232 ANGLE = 3631.5933 DIHED = 5357.7288 1-4 NB = 1802.9069 1-4 EEL = 24332.4341 VDWAALS = 52507.0227 EELEC = -485587.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 184724.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318174.9892 EKtot = 77928.4836 EPtot = -396103.4728 BOND = 1421.1478 ANGLE = 3649.4940 DIHED = 5379.4124 1-4 NB = 1793.7496 1-4 EEL = 24332.4621 VDWAALS = 52336.1577 EELEC = -485015.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 184725.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318174.4859 EKtot = 78048.9526 EPtot = -396223.4385 BOND = 1347.7090 ANGLE = 3698.9753 DIHED = 5370.9808 1-4 NB = 1825.5227 1-4 EEL = 24332.2098 VDWAALS = 53091.8434 EELEC = -485890.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 184726.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.0971 EKtot = 78025.0594 EPtot = -396197.1565 BOND = 1437.3761 ANGLE = 3660.2977 DIHED = 5363.3943 1-4 NB = 1784.7582 1-4 EEL = 24326.0046 VDWAALS = 52819.0265 EELEC = -485588.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 184727.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318173.4392 EKtot = 77996.6590 EPtot = -396170.0982 BOND = 1408.3634 ANGLE = 3674.6755 DIHED = 5403.8614 1-4 NB = 1787.6777 1-4 EEL = 24349.8533 VDWAALS = 52619.9438 EELEC = -485414.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 184728.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318175.2937 EKtot = 78216.7999 EPtot = -396392.0936 BOND = 1417.0256 ANGLE = 3617.0048 DIHED = 5386.7147 1-4 NB = 1802.3437 1-4 EEL = 24334.5293 VDWAALS = 52155.6610 EELEC = -485105.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3506E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 184729.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318174.6335 EKtot = 77940.9956 EPtot = -396115.6291 BOND = 1396.1020 ANGLE = 3714.1449 DIHED = 5407.5904 1-4 NB = 1787.3012 1-4 EEL = 24386.4308 VDWAALS = 52664.0066 EELEC = -485471.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 184730.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.7001 EKtot = 78028.9624 EPtot = -396203.6625 BOND = 1359.1146 ANGLE = 3705.4959 DIHED = 5360.7803 1-4 NB = 1802.8173 1-4 EEL = 24333.6062 VDWAALS = 52202.7515 EELEC = -484968.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 184731.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318173.8169 EKtot = 78180.1312 EPtot = -396353.9480 BOND = 1340.6836 ANGLE = 3710.0357 DIHED = 5350.8120 1-4 NB = 1797.2467 1-4 EEL = 24334.8468 VDWAALS = 52732.8258 EELEC = -485620.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 184732.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318175.1896 EKtot = 77952.0404 EPtot = -396127.2300 BOND = 1328.2444 ANGLE = 3743.2397 DIHED = 5391.9001 1-4 NB = 1811.6180 1-4 EEL = 24357.9897 VDWAALS = 52144.0579 EELEC = -484904.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 184733.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318173.5881 EKtot = 77839.4887 EPtot = -396013.0768 BOND = 1418.2548 ANGLE = 3739.3396 DIHED = 5342.2054 1-4 NB = 1793.6491 1-4 EEL = 24247.4197 VDWAALS = 52483.7504 EELEC = -485037.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 184734.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318176.6278 EKtot = 78287.5115 EPtot = -396464.1393 BOND = 1388.9926 ANGLE = 3693.1495 DIHED = 5388.2678 1-4 NB = 1789.4209 1-4 EEL = 24373.1085 VDWAALS = 52221.8146 EELEC = -485318.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 184735.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318176.1423 EKtot = 78430.9789 EPtot = -396607.1213 BOND = 1395.4297 ANGLE = 3645.1100 DIHED = 5368.6002 1-4 NB = 1795.7222 1-4 EEL = 24354.8342 VDWAALS = 52446.0480 EELEC = -485612.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 184736.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318174.3643 EKtot = 77797.5658 EPtot = -395971.9302 BOND = 1386.3812 ANGLE = 3737.6381 DIHED = 5330.4787 1-4 NB = 1778.0313 1-4 EEL = 24313.7878 VDWAALS = 51983.4344 EELEC = -484501.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 184737.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318175.5457 EKtot = 77986.1713 EPtot = -396161.7170 BOND = 1350.9217 ANGLE = 3699.3920 DIHED = 5372.3020 1-4 NB = 1777.2010 1-4 EEL = 24352.2515 VDWAALS = 52504.6162 EELEC = -485218.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 184738.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.2430 EKtot = 78052.8332 EPtot = -396227.0762 BOND = 1364.9525 ANGLE = 3763.8509 DIHED = 5379.2548 1-4 NB = 1808.0051 1-4 EEL = 24414.4987 VDWAALS = 52162.2227 EELEC = -485119.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 184739.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318174.8405 EKtot = 78146.6081 EPtot = -396321.4486 BOND = 1427.2074 ANGLE = 3672.0993 DIHED = 5391.0757 1-4 NB = 1772.0580 1-4 EEL = 24318.1576 VDWAALS = 52501.7590 EELEC = -485403.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 184740.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318173.7362 EKtot = 77879.0822 EPtot = -396052.8184 BOND = 1419.4161 ANGLE = 3685.7492 DIHED = 5413.4162 1-4 NB = 1770.5597 1-4 EEL = 24329.3330 VDWAALS = 52043.4481 EELEC = -484714.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 184741.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318175.1623 EKtot = 78027.2075 EPtot = -396202.3698 BOND = 1384.4976 ANGLE = 3683.9182 DIHED = 5417.1763 1-4 NB = 1765.4181 1-4 EEL = 24289.5730 VDWAALS = 51763.4790 EELEC = -484506.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 184742.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318175.7867 EKtot = 78113.0049 EPtot = -396288.7916 BOND = 1410.7814 ANGLE = 3716.2841 DIHED = 5384.0819 1-4 NB = 1784.6609 1-4 EEL = 24376.2073 VDWAALS = 52324.2968 EELEC = -485285.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 184743.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318176.2090 EKtot = 78133.6935 EPtot = -396309.9025 BOND = 1369.2666 ANGLE = 3699.0970 DIHED = 5370.2393 1-4 NB = 1809.1793 1-4 EEL = 24328.1196 VDWAALS = 52488.5005 EELEC = -485374.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 184744.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318174.9578 EKtot = 77938.3873 EPtot = -396113.3451 BOND = 1339.4933 ANGLE = 3629.6045 DIHED = 5342.8537 1-4 NB = 1816.3959 1-4 EEL = 24320.5937 VDWAALS = 52559.0685 EELEC = -485121.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 184745.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318174.2615 EKtot = 78428.2084 EPtot = -396602.4699 BOND = 1382.8490 ANGLE = 3770.5699 DIHED = 5359.4641 1-4 NB = 1763.2795 1-4 EEL = 24257.4009 VDWAALS = 52712.2401 EELEC = -485848.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 184746.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318175.7285 EKtot = 78155.1866 EPtot = -396330.9151 BOND = 1384.2448 ANGLE = 3744.2640 DIHED = 5387.7729 1-4 NB = 1778.4531 1-4 EEL = 24346.1574 VDWAALS = 52710.9136 EELEC = -485682.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 184747.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318174.9029 EKtot = 78305.7239 EPtot = -396480.6268 BOND = 1366.9886 ANGLE = 3712.9240 DIHED = 5385.9993 1-4 NB = 1804.4546 1-4 EEL = 24333.8029 VDWAALS = 52638.4150 EELEC = -485723.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 184748.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318174.4489 EKtot = 78064.8803 EPtot = -396239.3292 BOND = 1380.7436 ANGLE = 3661.1393 DIHED = 5390.0291 1-4 NB = 1783.8970 1-4 EEL = 24346.7827 VDWAALS = 52045.0248 EELEC = -484846.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 184749.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318174.6755 EKtot = 78169.0350 EPtot = -396343.7104 BOND = 1363.7983 ANGLE = 3726.8543 DIHED = 5359.5050 1-4 NB = 1766.8836 1-4 EEL = 24332.0701 VDWAALS = 52427.6188 EELEC = -485320.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 184750.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.4488 EKtot = 78139.2324 EPtot = -396313.6813 BOND = 1377.0411 ANGLE = 3713.3058 DIHED = 5384.4028 1-4 NB = 1765.9701 1-4 EEL = 24284.4327 VDWAALS = 52427.8913 EELEC = -485266.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 184751.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318175.1348 EKtot = 78145.6269 EPtot = -396320.7617 BOND = 1380.1517 ANGLE = 3767.9692 DIHED = 5436.9882 1-4 NB = 1817.5896 1-4 EEL = 24347.2295 VDWAALS = 52964.5070 EELEC = -486035.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 184752.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318174.9090 EKtot = 78328.8715 EPtot = -396503.7805 BOND = 1384.2463 ANGLE = 3772.4740 DIHED = 5392.6307 1-4 NB = 1780.1959 1-4 EEL = 24255.5378 VDWAALS = 52471.3064 EELEC = -485560.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 184753.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318175.4078 EKtot = 78177.1294 EPtot = -396352.5372 BOND = 1400.2744 ANGLE = 3652.3831 DIHED = 5333.5505 1-4 NB = 1808.8608 1-4 EEL = 24391.9178 VDWAALS = 52720.4589 EELEC = -485659.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 184754.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.8591 EKtot = 77982.4257 EPtot = -396156.2848 BOND = 1386.4306 ANGLE = 3746.8065 DIHED = 5387.2219 1-4 NB = 1786.2785 1-4 EEL = 24270.5030 VDWAALS = 52650.8331 EELEC = -485384.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 184755.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318174.4174 EKtot = 78327.8188 EPtot = -396502.2362 BOND = 1394.5783 ANGLE = 3691.1548 DIHED = 5393.0696 1-4 NB = 1772.5799 1-4 EEL = 24282.1943 VDWAALS = 52533.5409 EELEC = -485569.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 184756.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318176.0606 EKtot = 78425.2356 EPtot = -396601.2962 BOND = 1411.7110 ANGLE = 3625.0955 DIHED = 5356.1052 1-4 NB = 1788.3426 1-4 EEL = 24337.6279 VDWAALS = 52530.5456 EELEC = -485650.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 184757.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318175.2782 EKtot = 78098.0902 EPtot = -396273.3684 BOND = 1456.1171 ANGLE = 3615.4028 DIHED = 5369.5754 1-4 NB = 1775.3645 1-4 EEL = 24355.9877 VDWAALS = 52765.6702 EELEC = -485611.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 184758.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318175.7518 EKtot = 77971.7547 EPtot = -396147.5065 BOND = 1373.8362 ANGLE = 3670.3049 DIHED = 5405.2836 1-4 NB = 1785.1252 1-4 EEL = 24259.6590 VDWAALS = 52475.1189 EELEC = -485116.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 184759.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318175.0419 EKtot = 78107.8824 EPtot = -396282.9243 BOND = 1337.9583 ANGLE = 3703.9042 DIHED = 5396.3861 1-4 NB = 1781.6447 1-4 EEL = 24319.6150 VDWAALS = 52584.8997 EELEC = -485407.3323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 184760.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318174.9649 EKtot = 78331.7088 EPtot = -396506.6737 BOND = 1373.1802 ANGLE = 3667.3538 DIHED = 5354.2402 1-4 NB = 1781.9155 1-4 EEL = 24329.1991 VDWAALS = 52656.0537 EELEC = -485668.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 184761.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318174.0092 EKtot = 77818.9490 EPtot = -395992.9582 BOND = 1380.3772 ANGLE = 3679.8349 DIHED = 5397.9412 1-4 NB = 1788.0271 1-4 EEL = 24322.9314 VDWAALS = 52523.9182 EELEC = -485085.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 184762.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318174.8541 EKtot = 77964.2842 EPtot = -396139.1383 BOND = 1363.7647 ANGLE = 3677.8049 DIHED = 5400.2717 1-4 NB = 1779.2943 1-4 EEL = 24357.9063 VDWAALS = 52392.0445 EELEC = -485110.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 184763.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318174.5208 EKtot = 77755.4674 EPtot = -395929.9882 BOND = 1408.4619 ANGLE = 3666.9507 DIHED = 5371.2379 1-4 NB = 1831.0850 1-4 EEL = 24374.6811 VDWAALS = 52556.7648 EELEC = -485139.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 184764.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318175.1724 EKtot = 78072.8110 EPtot = -396247.9834 BOND = 1397.4666 ANGLE = 3757.0251 DIHED = 5375.4604 1-4 NB = 1801.4768 1-4 EEL = 24353.2278 VDWAALS = 52374.7479 EELEC = -485307.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 184765.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318175.0894 EKtot = 78184.0272 EPtot = -396359.1167 BOND = 1383.1136 ANGLE = 3662.5896 DIHED = 5380.5328 1-4 NB = 1784.8648 1-4 EEL = 24343.1718 VDWAALS = 52287.2675 EELEC = -485200.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 184766.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318176.4590 EKtot = 78479.4400 EPtot = -396655.8990 BOND = 1370.5786 ANGLE = 3723.1554 DIHED = 5371.3371 1-4 NB = 1796.6740 1-4 EEL = 24394.1661 VDWAALS = 52807.6526 EELEC = -486119.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 184767.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318176.4161 EKtot = 78076.4498 EPtot = -396252.8659 BOND = 1427.7457 ANGLE = 3695.1929 DIHED = 5351.4838 1-4 NB = 1794.0973 1-4 EEL = 24316.1079 VDWAALS = 52637.7961 EELEC = -485475.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5213E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 184768.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318175.2983 EKtot = 77920.7950 EPtot = -396096.0933 BOND = 1416.3961 ANGLE = 3785.7955 DIHED = 5352.6525 1-4 NB = 1779.9664 1-4 EEL = 24306.6391 VDWAALS = 52818.2255 EELEC = -485555.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 184769.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318176.5097 EKtot = 78237.2321 EPtot = -396413.7417 BOND = 1405.4775 ANGLE = 3678.9713 DIHED = 5410.3780 1-4 NB = 1789.1424 1-4 EEL = 24342.3283 VDWAALS = 52769.9131 EELEC = -485809.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4335E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 184770.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318176.8952 EKtot = 78397.3562 EPtot = -396574.2514 BOND = 1428.4245 ANGLE = 3646.4022 DIHED = 5411.9313 1-4 NB = 1797.0277 1-4 EEL = 24421.5481 VDWAALS = 52847.7565 EELEC = -486127.3418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 184771.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318175.3749 EKtot = 77852.3574 EPtot = -396027.7323 BOND = 1417.1501 ANGLE = 3705.4947 DIHED = 5398.8250 1-4 NB = 1811.7832 1-4 EEL = 24360.6067 VDWAALS = 52718.4114 EELEC = -485440.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 184772.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318174.8862 EKtot = 77742.6302 EPtot = -395917.5165 BOND = 1422.6019 ANGLE = 3762.6261 DIHED = 5371.3015 1-4 NB = 1816.8869 1-4 EEL = 24392.0637 VDWAALS = 52133.0982 EELEC = -484816.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 184773.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318174.5868 EKtot = 78002.7039 EPtot = -396177.2907 BOND = 1421.9364 ANGLE = 3780.4374 DIHED = 5450.0021 1-4 NB = 1762.3518 1-4 EEL = 24335.2033 VDWAALS = 52463.6790 EELEC = -485390.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 184774.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318176.6447 EKtot = 78272.0777 EPtot = -396448.7225 BOND = 1453.5310 ANGLE = 3739.7841 DIHED = 5367.8500 1-4 NB = 1777.4199 1-4 EEL = 24353.6796 VDWAALS = 51989.3827 EELEC = -485130.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 184775.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318176.5165 EKtot = 78060.0762 EPtot = -396236.5927 BOND = 1377.1721 ANGLE = 3707.2563 DIHED = 5397.7991 1-4 NB = 1813.1186 1-4 EEL = 24373.8942 VDWAALS = 53023.5624 EELEC = -485929.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 184776.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318177.3733 EKtot = 78136.8138 EPtot = -396314.1871 BOND = 1442.8277 ANGLE = 3678.6371 DIHED = 5438.2582 1-4 NB = 1763.3509 1-4 EEL = 24328.3417 VDWAALS = 52221.6380 EELEC = -485187.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 184777.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318174.9981 EKtot = 78083.1866 EPtot = -396258.1847 BOND = 1440.5131 ANGLE = 3692.4472 DIHED = 5425.5782 1-4 NB = 1773.1005 1-4 EEL = 24322.7109 VDWAALS = 52439.5873 EELEC = -485352.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 184778.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318174.3825 EKtot = 78102.3557 EPtot = -396276.7382 BOND = 1460.9097 ANGLE = 3750.7099 DIHED = 5402.2504 1-4 NB = 1771.2438 1-4 EEL = 24309.7576 VDWAALS = 52849.5863 EELEC = -485821.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 184779.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318174.4316 EKtot = 78166.0662 EPtot = -396340.4978 BOND = 1376.7319 ANGLE = 3736.0901 DIHED = 5397.3333 1-4 NB = 1801.3843 1-4 EEL = 24381.9942 VDWAALS = 52407.9990 EELEC = -485442.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 184780.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318175.8813 EKtot = 78164.8929 EPtot = -396340.7742 BOND = 1434.0852 ANGLE = 3775.4747 DIHED = 5415.9127 1-4 NB = 1794.4268 1-4 EEL = 24319.9537 VDWAALS = 52104.8541 EELEC = -485185.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4149E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 184781.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318176.0829 EKtot = 78247.9715 EPtot = -396424.0544 BOND = 1388.5861 ANGLE = 3746.2066 DIHED = 5391.0982 1-4 NB = 1797.1822 1-4 EEL = 24295.1650 VDWAALS = 52688.8233 EELEC = -485731.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 184782.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318174.1413 EKtot = 78063.9759 EPtot = -396238.1172 BOND = 1416.4915 ANGLE = 3692.9337 DIHED = 5407.8622 1-4 NB = 1779.6975 1-4 EEL = 24334.1847 VDWAALS = 52338.7403 EELEC = -485208.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 184783.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.5434 EKtot = 77932.6740 EPtot = -396106.2174 BOND = 1407.1670 ANGLE = 3707.3875 DIHED = 5343.9932 1-4 NB = 1815.6177 1-4 EEL = 24396.2168 VDWAALS = 52189.7339 EELEC = -484966.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 184784.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318174.9406 EKtot = 78225.4478 EPtot = -396400.3884 BOND = 1383.3343 ANGLE = 3765.6550 DIHED = 5381.2973 1-4 NB = 1784.4133 1-4 EEL = 24338.1847 VDWAALS = 52625.1602 EELEC = -485678.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 184785.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318175.5151 EKtot = 78188.8036 EPtot = -396364.3187 BOND = 1401.7585 ANGLE = 3719.2002 DIHED = 5388.8631 1-4 NB = 1793.0566 1-4 EEL = 24351.1909 VDWAALS = 52763.8008 EELEC = -485782.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 184786.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318174.3584 EKtot = 78115.8619 EPtot = -396290.2203 BOND = 1388.4569 ANGLE = 3774.8703 DIHED = 5355.6578 1-4 NB = 1791.3416 1-4 EEL = 24394.4265 VDWAALS = 52438.8247 EELEC = -485433.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 184787.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318176.1413 EKtot = 78441.6440 EPtot = -396617.7854 BOND = 1361.9980 ANGLE = 3767.9581 DIHED = 5391.6378 1-4 NB = 1775.0936 1-4 EEL = 24385.4016 VDWAALS = 52638.4028 EELEC = -485938.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 184788.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.7573 EKtot = 78026.6215 EPtot = -396201.3787 BOND = 1391.9940 ANGLE = 3749.6030 DIHED = 5406.7203 1-4 NB = 1781.8716 1-4 EEL = 24355.9470 VDWAALS = 52448.8154 EELEC = -485336.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 184789.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318173.4575 EKtot = 78184.7311 EPtot = -396358.1886 BOND = 1396.4640 ANGLE = 3731.9569 DIHED = 5414.8235 1-4 NB = 1774.3669 1-4 EEL = 24314.6035 VDWAALS = 53087.2085 EELEC = -486077.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 184790.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318174.0795 EKtot = 77908.5437 EPtot = -396082.6232 BOND = 1436.2133 ANGLE = 3675.5254 DIHED = 5432.3074 1-4 NB = 1784.9958 1-4 EEL = 24371.4421 VDWAALS = 52123.3155 EELEC = -484906.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 184791.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318173.9840 EKtot = 78468.1112 EPtot = -396642.0953 BOND = 1365.9757 ANGLE = 3764.3321 DIHED = 5416.6435 1-4 NB = 1773.1425 1-4 EEL = 24339.0017 VDWAALS = 52604.7660 EELEC = -485905.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9441E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 184792.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318174.8003 EKtot = 77963.4312 EPtot = -396138.2316 BOND = 1402.1982 ANGLE = 3696.3489 DIHED = 5377.9793 1-4 NB = 1782.3750 1-4 EEL = 24412.3561 VDWAALS = 52485.8384 EELEC = -485295.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 184793.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318174.0308 EKtot = 77953.5909 EPtot = -396127.6217 BOND = 1441.1142 ANGLE = 3780.4322 DIHED = 5396.4364 1-4 NB = 1765.1872 1-4 EEL = 24316.8081 VDWAALS = 52353.7659 EELEC = -485181.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 184794.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318175.1292 EKtot = 78096.5509 EPtot = -396271.6801 BOND = 1418.6374 ANGLE = 3649.6548 DIHED = 5365.0924 1-4 NB = 1792.2879 1-4 EEL = 24413.4197 VDWAALS = 53070.8652 EELEC = -485981.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 184795.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318174.9296 EKtot = 78207.0738 EPtot = -396382.0033 BOND = 1456.9183 ANGLE = 3729.8264 DIHED = 5343.0208 1-4 NB = 1780.1319 1-4 EEL = 24321.7210 VDWAALS = 52782.8062 EELEC = -485796.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 184796.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.8912 EKtot = 78052.0236 EPtot = -396224.9149 BOND = 1457.3961 ANGLE = 3726.5439 DIHED = 5449.3707 1-4 NB = 1795.7074 1-4 EEL = 24273.5333 VDWAALS = 52434.0134 EELEC = -485361.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 184797.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318174.4071 EKtot = 78273.5453 EPtot = -396447.9524 BOND = 1419.0078 ANGLE = 3755.4801 DIHED = 5397.8152 1-4 NB = 1765.1065 1-4 EEL = 24326.9742 VDWAALS = 52120.1205 EELEC = -485232.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 184798.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318175.5961 EKtot = 78333.9228 EPtot = -396509.5190 BOND = 1424.6976 ANGLE = 3677.8095 DIHED = 5404.5516 1-4 NB = 1801.1669 1-4 EEL = 24336.6107 VDWAALS = 52702.8819 EELEC = -485857.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 184799.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318176.9937 EKtot = 78105.1321 EPtot = -396282.1258 BOND = 1355.7084 ANGLE = 3741.7702 DIHED = 5405.4965 1-4 NB = 1791.6413 1-4 EEL = 24346.9445 VDWAALS = 52606.1577 EELEC = -485529.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 184800.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.7569 EKtot = 77891.6222 EPtot = -396064.3791 BOND = 1386.4167 ANGLE = 3824.2371 DIHED = 5403.4561 1-4 NB = 1793.9807 1-4 EEL = 24372.2884 VDWAALS = 52378.9108 EELEC = -485223.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 184800.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318175.3117 EKtot = 78087.5252 EPtot = -396262.8370 BOND = 1394.5778 ANGLE = 3717.9489 DIHED = 5378.4773 1-4 NB = 1789.9463 1-4 EEL = 24344.9285 VDWAALS = 52458.1627 EELEC = -485346.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7828E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 184800.000 TEMP(K) = 0.68 PRESS = 0.0 Etot = 1.0053 EKtot = 176.3561 EPtot = 176.6819 BOND = 31.0835 ANGLE = 47.1385 DIHED = 24.9587 1-4 NB = 18.0442 1-4 EEL = 42.4632 VDWAALS = 296.7429 EELEC = 377.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1655 Ewald error estimate: 0.4493E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9348.32 31.36 | Nonbond 19728.79 66.19 | Bond 3.98 0.01 | Angle 30.03 0.10 | Dihedral 116.92 0.39 | Shake 162.89 0.55 | RunMD 416.19 1.40 | Other 1.20 0.00 | ------------------------------ | Total 29808.31 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 894.22 3.00 | Build List 916.62 3.08 | --------------------------------- | Total 1810.84 6.07 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11363.22 38.12 | Exclude Masked 238.02 0.80 | Other 1216.63 4.08 | --------------------------------- | Total 12817.88 43.00 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 361.95 1.21 | Grid Charges 299.00 1.00 | Scalar Sum 1308.41 4.39 | Gradient Sum 460.98 1.55 | FFT 2612.74 8.77 | --------------------------------- | Total 5043.08 16.92 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.83 0.16 | Image Reassign 9.61 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.51 0.19 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 31274.95 seconds | Master Total CPU time: 31275.97 seconds 8.69 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31353 seconds | Master Total wall time: 31354 seconds 8.71 hours