------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 07/09/2008 at 11:34:40 [-O]verwriting output File Assignments: | MDIN: nve01.in | MDOUT: 1R9O-FLO-M1W_nve01.so | INPCRD: ../1R9O-FLO-M1W_eq12.rst | PARM: ../1R9O-FLO-M1W.top | RESTRT: 1R9O-FLO-M1W_nve01.rst | REFC: ../1R9O-FLO-M1W_eq12.rst | MDVEL: 1R9O-FLO-M1W_nve01.vnc | MDEN: 1R9O-FLO-M1W_nve01.en | MDCRD: 1R9O-FLO-M1W_nve01.cnc | MDINFO: mdinfo Here is the input file: # NVE production run &cntrl imin=0, ntx=5, irest=1, ntrx=1, ntxo=1, ioutfm=1, ntave=100000, iwrap=0, ntpr=250, ntwx=1000, ntwv=25000, ntwe=25000, ntf=1, ntb=2, dielc=1.0, scnb=2.0, scee=1.2, cut=10.0, nsnb=100, igb=0, ntr=0, nstlim=1000000, t=0.0, dt=0.001, ntt=3, gamma_ln=0.0, tempi=300.0, temp0=300.0, vlimit=15, ntp=1, taup=9999999, pres0=1.0, comp=44.6, ntc=2, tol=0.00000001, / | INFO: The nsnb ctrl option does not affect nonbonded list update frequency. | It does affect steepest descent minimization freq if ntmin == 0 | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 38.424 | New format PARM file being parsed. | Version = 1.000 Date = 05/23/06 Time = 17:25:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 64277 NTYPES = 21 NBONH = 60469 MBONA = 3905 NTHETH = 8746 MTHETA = 5300 NPHIH = 16319 MPHIA = 11396 NHPARM = 0 NPARM = 0 NNB = 117951 NRES = 19352 NBONA = 3905 NTHETA = 5300 NPHIA = 11396 NUMBND = 75 NUMANG = 154 NPTRA = 57 NATYP = 52 NPHB = 1 IFBOX = 2 NMXRS = 83 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 15 15 15 | Direct force subcell size = 6.2746 6.2746 6.2746 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 = 250, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1000, ntwv = 25000, ntwe = 25000 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 2, igb = 0, nsnb = 100 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 = 15.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 0.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup =********** SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 94.120 Box Y = 94.120 Box Z = 94.120 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 96 NFFT2 = 96 NFFT3 = 96 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 390.000 ps Number of triangulated 3-point waters found: 18880 Sum of charges from parm topology file = -0.00000043 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 2023905 | Integers 1990967 | Nonbonded Pairs Initial Allocation:19377908 -------------------------------------------------------------------------------- 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 = 0.8350E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | 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. 2.80 |--------------------------------------------------- NSTEP = 250 TIME(PS) = 390.250 TEMP(K) = 299.45 PRESS = -17.4 Etot = -150794.8270 EKtot = 39381.6019 EPtot = -190176.4289 BOND = 1398.3108 ANGLE = 3942.5022 DIHED = 5153.8797 1-4 NB = 1762.9872 1-4 EEL = 20895.2219 VDWAALS = 21889.3155 EELEC = -245218.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16857.4327 VIRIAL = 17098.0812 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 390.500 TEMP(K) = 299.98 PRESS = -115.9 Etot = -150795.4664 EKtot = 39450.5255 EPtot = -190245.9918 BOND = 1398.0299 ANGLE = 3823.8890 DIHED = 5204.4201 1-4 NB = 1764.0499 1-4 EEL = 20974.1079 VDWAALS = 22105.7019 EELEC = -245516.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16885.5886 VIRIAL = 18491.3469 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 390.750 TEMP(K) = 301.12 PRESS = -107.1 Etot = -150795.6226 EKtot = 39600.6152 EPtot = -190396.2378 BOND = 1407.6217 ANGLE = 3902.7882 DIHED = 5113.3787 1-4 NB = 1762.4011 1-4 EEL = 20955.0029 VDWAALS = 22059.8494 EELEC = -245597.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16827.3974 VIRIAL = 18311.8011 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.6017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001544 0.00(Removed) NSTEP = 1000 TIME(PS) = 391.000 TEMP(K) = 300.85 PRESS = -172.7 Etot = -150796.7279 EKtot = 39565.1098 EPtot = -190361.8377 BOND = 1392.4230 ANGLE = 3856.8671 DIHED = 5206.7362 1-4 NB = 1776.3181 1-4 EEL = 20955.4329 VDWAALS = 21757.5236 EELEC = -245307.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16903.8435 VIRIAL = 19296.9095 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.2484E-04 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 391.250 TEMP(K) = 301.38 PRESS = 176.4 Etot = -150797.0639 EKtot = 39635.4608 EPtot = -190432.5247 BOND = 1460.3577 ANGLE = 3867.7069 DIHED = 5194.6260 1-4 NB = 1758.7422 1-4 EEL = 20914.9205 VDWAALS = 22438.3976 EELEC = -246067.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16890.6448 VIRIAL = 14445.5462 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.6298E-04 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 391.500 TEMP(K) = 298.60 PRESS = -202.8 Etot = -150794.0231 EKtot = 39269.1590 EPtot = -190063.1821 BOND = 1410.6920 ANGLE = 3863.1635 DIHED = 5169.5714 1-4 NB = 1773.0333 1-4 EEL = 20930.2610 VDWAALS = 21946.8770 EELEC = -245156.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16602.4407 VIRIAL = 19413.0358 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.9109E-04 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 391.750 TEMP(K) = 298.04 PRESS = -1.5 Etot = -150797.1974 EKtot = 39195.9246 EPtot = -189993.1220 BOND = 1411.7838 ANGLE = 3864.9654 DIHED = 5194.4246 1-4 NB = 1784.1450 1-4 EEL = 20900.1170 VDWAALS = 21954.2297 EELEC = -245102.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16641.9575 VIRIAL = 16663.1905 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.7816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 392.000 TEMP(K) = 300.21 PRESS = 165.2 Etot = -150798.2106 EKtot = 39480.8717 EPtot = -190279.0823 BOND = 1369.2396 ANGLE = 3816.2427 DIHED = 5176.4870 1-4 NB = 1806.5549 1-4 EEL = 21003.8342 VDWAALS = 22208.2862 EELEC = -245659.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16879.8899 VIRIAL = 14590.8471 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.7953E-05 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 392.250 TEMP(K) = 301.00 PRESS = -2.7 Etot = -150796.4523 EKtot = 39584.7098 EPtot = -190381.1621 BOND = 1372.0730 ANGLE = 3902.8687 DIHED = 5123.8549 1-4 NB = 1767.9634 1-4 EEL = 20925.8233 VDWAALS = 22317.8739 EELEC = -245791.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16996.7947 VIRIAL = 17034.3448 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.5918E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 392.500 TEMP(K) = 300.00 PRESS = -47.5 Etot = -150796.2927 EKtot = 39453.4762 EPtot = -190249.7689 BOND = 1428.7828 ANGLE = 3899.5117 DIHED = 5169.1432 1-4 NB = 1740.2657 1-4 EEL = 20901.1111 VDWAALS = 21997.3399 EELEC = -245385.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16855.5679 VIRIAL = 17514.2722 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 392.750 TEMP(K) = 299.06 PRESS = -221.5 Etot = -150795.6295 EKtot = 39329.8717 EPtot = -190125.5012 BOND = 1431.2018 ANGLE = 3856.8224 DIHED = 5148.4595 1-4 NB = 1751.4765 1-4 EEL = 20930.3381 VDWAALS = 21668.0583 EELEC = -244911.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16898.4698 VIRIAL = 19968.2754 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 393.000 TEMP(K) = 298.86 PRESS = 28.8 Etot = -150795.0250 EKtot = 39303.2781 EPtot = -190098.3032 BOND = 1414.3518 ANGLE = 3820.8203 DIHED = 5159.7886 1-4 NB = 1794.3525 1-4 EEL = 20994.1849 VDWAALS = 21961.1917 EELEC = -245242.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16912.4448 VIRIAL = 16513.1683 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1286E-03 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 393.250 TEMP(K) = 300.24 PRESS = 94.2 Etot = -150795.9236 EKtot = 39484.8007 EPtot = -190280.7244 BOND = 1392.7354 ANGLE = 3737.2853 DIHED = 5199.5897 1-4 NB = 1790.3085 1-4 EEL = 21011.7867 VDWAALS = 22298.5646 EELEC = -245710.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16906.0623 VIRIAL = 15600.9058 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1165E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 393.500 TEMP(K) = 299.38 PRESS = 114.3 Etot = -150797.4058 EKtot = 39372.3867 EPtot = -190169.7925 BOND = 1396.7658 ANGLE = 3842.2976 DIHED = 5162.0153 1-4 NB = 1776.3270 1-4 EEL = 20974.1446 VDWAALS = 21990.0609 EELEC = -245311.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17039.9009 VIRIAL = 15455.7006 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.7767E-04 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 393.750 TEMP(K) = 299.82 PRESS = 167.3 Etot = -150794.3706 EKtot = 39429.2290 EPtot = -190223.5996 BOND = 1384.9510 ANGLE = 3890.3624 DIHED = 5166.4013 1-4 NB = 1742.1963 1-4 EEL = 20972.6628 VDWAALS = 22212.6247 EELEC = -245592.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16898.4667 VIRIAL = 14579.4540 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.6674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 394.000 TEMP(K) = 300.56 PRESS = 3.2 Etot = -150796.0473 EKtot = 39527.1705 EPtot = -190323.2179 BOND = 1367.5149 ANGLE = 3862.9086 DIHED = 5155.6942 1-4 NB = 1786.1652 1-4 EEL = 20959.6930 VDWAALS = 22013.8850 EELEC = -245469.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16950.8554 VIRIAL = 16906.6367 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3626E-04 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 394.250 TEMP(K) = 301.27 PRESS = -31.7 Etot = -150794.7041 EKtot = 39620.7156 EPtot = -190415.4197 BOND = 1428.9892 ANGLE = 3859.3257 DIHED = 5126.3901 1-4 NB = 1767.7854 1-4 EEL = 20872.7444 VDWAALS = 22144.0316 EELEC = -245614.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16967.5514 VIRIAL = 17407.1865 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1084E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 394.500 TEMP(K) = 300.35 PRESS = 7.6 Etot = -150795.0280 EKtot = 39499.3912 EPtot = -190294.4192 BOND = 1405.5309 ANGLE = 3880.4216 DIHED = 5133.8723 1-4 NB = 1813.3655 1-4 EEL = 20980.5320 VDWAALS = 22163.8117 EELEC = -245671.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17073.3750 VIRIAL = 16968.2344 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.7135E-04 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 394.750 TEMP(K) = 300.34 PRESS = 30.6 Etot = -150794.0821 EKtot = 39497.8993 EPtot = -190291.9815 BOND = 1420.8995 ANGLE = 3840.9667 DIHED = 5152.9768 1-4 NB = 1771.7411 1-4 EEL = 20933.9936 VDWAALS = 22251.4313 EELEC = -245663.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17003.6835 VIRIAL = 16580.3003 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 395.000 TEMP(K) = 299.17 PRESS = -187.6 Etot = -150794.4264 EKtot = 39343.7169 EPtot = -190138.1433 BOND = 1412.5761 ANGLE = 3842.9444 DIHED = 5135.0479 1-4 NB = 1766.4767 1-4 EEL = 20984.6133 VDWAALS = 21951.4117 EELEC = -245231.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16878.7918 VIRIAL = 19478.2269 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3334E-04 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 395.250 TEMP(K) = 299.74 PRESS = 142.3 Etot = -150795.6907 EKtot = 39419.6601 EPtot = -190215.3508 BOND = 1362.7255 ANGLE = 3905.5817 DIHED = 5101.4357 1-4 NB = 1779.4610 1-4 EEL = 20918.3096 VDWAALS = 22292.2533 EELEC = -245575.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16928.0023 VIRIAL = 14955.7171 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.8276E-05 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 395.500 TEMP(K) = 300.18 PRESS = -70.4 Etot = -150795.2141 EKtot = 39477.5354 EPtot = -190272.7494 BOND = 1419.4325 ANGLE = 3886.8653 DIHED = 5152.7645 1-4 NB = 1747.4275 1-4 EEL = 20871.2048 VDWAALS = 22188.1396 EELEC = -245538.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16915.3915 VIRIAL = 17891.4329 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.5942E-04 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 395.750 TEMP(K) = 300.15 PRESS = -8.7 Etot = -150795.6701 EKtot = 39473.6777 EPtot = -190269.3478 BOND = 1432.9884 ANGLE = 3885.2642 DIHED = 5125.3888 1-4 NB = 1781.9171 1-4 EEL = 20907.5727 VDWAALS = 22380.1763 EELEC = -245782.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16927.0457 VIRIAL = 17047.7457 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 396.000 TEMP(K) = 299.13 PRESS = 38.6 Etot = -150794.6623 EKtot = 39339.1026 EPtot = -190133.7648 BOND = 1449.1683 ANGLE = 3868.9019 DIHED = 5130.0827 1-4 NB = 1779.3904 1-4 EEL = 20974.6010 VDWAALS = 22154.7759 EELEC = -245490.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16801.6220 VIRIAL = 16266.2856 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.9516E-04 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 396.250 TEMP(K) = 300.45 PRESS = 74.3 Etot = -150797.7345 EKtot = 39512.4228 EPtot = -190310.1573 BOND = 1419.2363 ANGLE = 3822.5030 DIHED = 5124.1721 1-4 NB = 1783.4382 1-4 EEL = 20991.4982 VDWAALS = 22032.3834 EELEC = -245483.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16913.6038 VIRIAL = 15884.1301 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.8806E-05 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 396.500 TEMP(K) = 299.66 PRESS = -146.6 Etot = -150795.3366 EKtot = 39409.0600 EPtot = -190204.3966 BOND = 1421.9231 ANGLE = 3874.8708 DIHED = 5127.8688 1-4 NB = 1768.6411 1-4 EEL = 20922.8034 VDWAALS = 22217.7115 EELEC = -245538.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16900.2811 VIRIAL = 18932.4155 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 396.750 TEMP(K) = 300.69 PRESS = 82.6 Etot = -150796.5345 EKtot = 39544.5418 EPtot = -190341.0763 BOND = 1375.8257 ANGLE = 3891.9937 DIHED = 5114.5074 1-4 NB = 1785.4435 1-4 EEL = 20883.5957 VDWAALS = 22186.6812 EELEC = -245579.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17169.1441 VIRIAL = 16024.0686 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 397.000 TEMP(K) = 300.28 PRESS = -166.9 Etot = -150795.7617 EKtot = 39490.0414 EPtot = -190285.8031 BOND = 1385.2777 ANGLE = 3918.8714 DIHED = 5135.2321 1-4 NB = 1755.9112 1-4 EEL = 20913.6739 VDWAALS = 22054.1936 EELEC = -245448.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16955.8985 VIRIAL = 19268.9572 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1131E-03 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 397.250 TEMP(K) = 300.20 PRESS = -15.5 Etot = -150797.5785 EKtot = 39480.3135 EPtot = -190277.8920 BOND = 1389.6915 ANGLE = 3844.5968 DIHED = 5129.1023 1-4 NB = 1775.1262 1-4 EEL = 20964.5704 VDWAALS = 22119.1229 EELEC = -245500.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16850.3940 VIRIAL = 17065.8171 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1301E-05 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 397.500 TEMP(K) = 299.01 PRESS = -80.1 Etot = -150796.4496 EKtot = 39323.4202 EPtot = -190119.8698 BOND = 1355.2975 ANGLE = 3809.1202 DIHED = 5146.8106 1-4 NB = 1827.0150 1-4 EEL = 20995.1051 VDWAALS = 21929.1290 EELEC = -245182.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16880.9832 VIRIAL = 17990.8739 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 397.750 TEMP(K) = 300.13 PRESS = -69.3 Etot = -150795.5305 EKtot = 39469.9699 EPtot = -190265.5005 BOND = 1404.2887 ANGLE = 3796.1757 DIHED = 5118.6779 1-4 NB = 1782.4200 1-4 EEL = 20929.7255 VDWAALS = 22246.2241 EELEC = -245543.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16804.4817 VIRIAL = 17764.4762 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 398.000 TEMP(K) = 300.03 PRESS = -19.7 Etot = -150794.9650 EKtot = 39457.9584 EPtot = -190252.9234 BOND = 1383.0221 ANGLE = 3809.2046 DIHED = 5152.1656 1-4 NB = 1775.8523 1-4 EEL = 20965.1354 VDWAALS = 22169.0528 EELEC = -245507.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16838.8791 VIRIAL = 17111.4953 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.5603E-04 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 398.250 TEMP(K) = 301.21 PRESS = -40.4 Etot = -150795.7102 EKtot = 39612.7243 EPtot = -190408.4345 BOND = 1353.4068 ANGLE = 3837.9355 DIHED = 5148.2197 1-4 NB = 1778.0440 1-4 EEL = 20902.8627 VDWAALS = 21906.7914 EELEC = -245335.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17041.4204 VIRIAL = 17600.8548 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.3550E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 398.500 TEMP(K) = 300.55 PRESS = -343.6 Etot = -150792.6288 EKtot = 39525.1370 EPtot = -190317.7657 BOND = 1377.3714 ANGLE = 3883.4817 DIHED = 5175.9926 1-4 NB = 1761.3225 1-4 EEL = 20934.3408 VDWAALS = 21598.5624 EELEC = -245048.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17094.2445 VIRIAL = 21856.1005 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.9367E-04 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 398.750 TEMP(K) = 298.69 PRESS = -143.4 Etot = -150792.0557 EKtot = 39280.5946 EPtot = -190072.6503 BOND = 1390.1045 ANGLE = 3856.4269 DIHED = 5158.2605 1-4 NB = 1785.2850 1-4 EEL = 20916.5400 VDWAALS = 22024.5947 EELEC = -245203.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16954.9013 VIRIAL = 18941.9184 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.1083E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 399.000 TEMP(K) = 299.87 PRESS = -91.7 Etot = -150796.8765 EKtot = 39436.5154 EPtot = -190233.3920 BOND = 1372.9455 ANGLE = 3758.7050 DIHED = 5164.7097 1-4 NB = 1754.9187 1-4 EEL = 20930.4010 VDWAALS = 22023.1133 EELEC = -245238.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16966.4606 VIRIAL = 18237.5286 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4862E-05 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 399.250 TEMP(K) = 299.41 PRESS = 6.1 Etot = -150796.1613 EKtot = 39375.4778 EPtot = -190171.6392 BOND = 1347.8897 ANGLE = 3840.0345 DIHED = 5177.5370 1-4 NB = 1776.9358 1-4 EEL = 20898.3228 VDWAALS = 22105.3576 EELEC = -245317.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16883.2960 VIRIAL = 16798.9513 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 399.500 TEMP(K) = 299.49 PRESS = -124.5 Etot = -150794.8050 EKtot = 39385.7131 EPtot = -190180.5182 BOND = 1413.0142 ANGLE = 3749.4137 DIHED = 5168.9261 1-4 NB = 1765.1760 1-4 EEL = 20940.4365 VDWAALS = 21779.8101 EELEC = -244997.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16900.4760 VIRIAL = 18625.9074 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.9472E-04 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 399.750 TEMP(K) = 301.87 PRESS = 9.0 Etot = -150795.5622 EKtot = 39699.1065 EPtot = -190494.6687 BOND = 1390.8747 ANGLE = 3762.9996 DIHED = 5138.6425 1-4 NB = 1764.5320 1-4 EEL = 20929.1769 VDWAALS = 21968.6533 EELEC = -245449.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17111.5672 VIRIAL = 16987.0702 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 400.000 TEMP(K) = 299.12 PRESS = -192.2 Etot = -150793.8626 EKtot = 39337.6042 EPtot = -190131.4668 BOND = 1396.2015 ANGLE = 3899.4547 DIHED = 5165.3947 1-4 NB = 1773.6231 1-4 EEL = 20927.2611 VDWAALS = 21984.1947 EELEC = -245277.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16925.6789 VIRIAL = 19589.0436 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.6737E-04 ------------------------------------------------------------------------------ NSTEP = 10250 TIME(PS) = 400.250 TEMP(K) = 298.22 PRESS = -94.4 Etot = -150794.5436 EKtot = 39219.8500 EPtot = -190014.3935 BOND = 1443.0684 ANGLE = 3850.8700 DIHED = 5140.5869 1-4 NB = 1766.2989 1-4 EEL = 20896.4938 VDWAALS = 21555.4613 EELEC = -244667.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16932.2577 VIRIAL = 18241.0141 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.9940E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 400.500 TEMP(K) = 299.98 PRESS = -130.6 Etot = -150795.6004 EKtot = 39450.9535 EPtot = -190246.5539 BOND = 1391.1905 ANGLE = 3853.3138 DIHED = 5127.0706 1-4 NB = 1774.6544 1-4 EEL = 20960.3111 VDWAALS = 22034.9362 EELEC = -245388.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16979.1934 VIRIAL = 18788.6815 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.4131E-04 ------------------------------------------------------------------------------ NSTEP = 10750 TIME(PS) = 400.750 TEMP(K) = 300.18 PRESS = -32.3 Etot = -150797.0081 EKtot = 39477.0277 EPtot = -190274.0358 BOND = 1401.4248 ANGLE = 3893.6095 DIHED = 5128.3630 1-4 NB = 1754.6844 1-4 EEL = 20874.5435 VDWAALS = 22194.5299 EELEC = -245521.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16948.8714 VIRIAL = 17395.8290 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 401.000 TEMP(K) = 298.70 PRESS = -23.9 Etot = -150796.6538 EKtot = 39282.4351 EPtot = -190079.0889 BOND = 1383.1768 ANGLE = 3829.8819 DIHED = 5157.1048 1-4 NB = 1767.8818 1-4 EEL = 20897.4069 VDWAALS = 22261.1618 EELEC = -245375.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16980.3123 VIRIAL = 17311.6562 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ NSTEP = 11250 TIME(PS) = 401.250 TEMP(K) = 299.95 PRESS = 174.0 Etot = -150795.8426 EKtot = 39446.4143 EPtot = -190242.2569 BOND = 1382.5035 ANGLE = 3843.4921 DIHED = 5147.6170 1-4 NB = 1797.3870 1-4 EEL = 20945.3656 VDWAALS = 22588.3605 EELEC = -245946.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16862.4602 VIRIAL = 14451.0665 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 401.500 TEMP(K) = 300.17 PRESS = -130.0 Etot = -150796.5659 EKtot = 39475.9587 EPtot = -190272.5245 BOND = 1359.5327 ANGLE = 3872.2522 DIHED = 5149.3355 1-4 NB = 1795.5147 1-4 EEL = 20869.7265 VDWAALS = 22200.6570 EELEC = -245519.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16974.0600 VIRIAL = 18775.7135 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ NSTEP = 11750 TIME(PS) = 401.750 TEMP(K) = 299.42 PRESS = -63.1 Etot = -150796.1231 EKtot = 39377.4033 EPtot = -190173.5264 BOND = 1440.7271 ANGLE = 3801.3659 DIHED = 5159.8991 1-4 NB = 1756.8834 1-4 EEL = 20943.4866 VDWAALS = 21947.3622 EELEC = -245223.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16855.4466 VIRIAL = 17729.9839 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 402.000 TEMP(K) = 299.81 PRESS = -141.8 Etot = -150795.7696 EKtot = 39428.2017 EPtot = -190223.9713 BOND = 1397.9787 ANGLE = 3802.8908 DIHED = 5162.3487 1-4 NB = 1767.7753 1-4 EEL = 20933.6233 VDWAALS = 21882.9956 EELEC = -245171.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16944.5759 VIRIAL = 18909.9657 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ NSTEP = 12250 TIME(PS) = 402.250 TEMP(K) = 300.43 PRESS = 161.1 Etot = -150796.1703 EKtot = 39510.2154 EPtot = -190306.3857 BOND = 1331.5989 ANGLE = 3856.6988 DIHED = 5143.8277 1-4 NB = 1782.5377 1-4 EEL = 20950.1688 VDWAALS = 22283.2804 EELEC = -245654.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16889.9350 VIRIAL = 14657.5449 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 402.500 TEMP(K) = 303.45 PRESS = 84.1 Etot = -150797.2103 EKtot = 39907.4677 EPtot = -190704.6780 BOND = 1344.0815 ANGLE = 3805.8108 DIHED = 5136.9687 1-4 NB = 1820.0373 1-4 EEL = 20956.4399 VDWAALS = 22346.8791 EELEC = -246114.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17103.6227 VIRIAL = 15938.2608 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.3173E-04 ------------------------------------------------------------------------------ NSTEP = 12750 TIME(PS) = 402.750 TEMP(K) = 299.27 PRESS = -35.7 Etot = -150795.5781 EKtot = 39357.0134 EPtot = -190152.5915 BOND = 1438.1790 ANGLE = 3790.5786 DIHED = 5136.6459 1-4 NB = 1762.6062 1-4 EEL = 20920.7216 VDWAALS = 22172.1868 EELEC = -245373.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16884.5689 VIRIAL = 17379.7521 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.4381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 403.000 TEMP(K) = 301.78 PRESS = 232.4 Etot = -150794.5671 EKtot = 39687.7549 EPtot = -190482.3219 BOND = 1408.8223 ANGLE = 3810.1070 DIHED = 5156.3272 1-4 NB = 1778.8751 1-4 EEL = 20906.5765 VDWAALS = 22580.4910 EELEC = -246123.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17067.8206 VIRIAL = 13847.8665 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ NSTEP = 13250 TIME(PS) = 403.250 TEMP(K) = 299.29 PRESS = 46.2 Etot = -150794.2524 EKtot = 39359.6541 EPtot = -190153.9065 BOND = 1327.9355 ANGLE = 3827.8579 DIHED = 5130.6892 1-4 NB = 1817.1361 1-4 EEL = 20970.3311 VDWAALS = 22509.4109 EELEC = -245737.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16849.8694 VIRIAL = 16209.4980 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.5248E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 403.500 TEMP(K) = 301.88 PRESS = -178.5 Etot = -150797.3220 EKtot = 39700.5866 EPtot = -190497.9087 BOND = 1434.7106 ANGLE = 3830.5247 DIHED = 5128.3822 1-4 NB = 1754.1735 1-4 EEL = 20851.7108 VDWAALS = 22198.6123 EELEC = -245696.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17032.9696 VIRIAL = 19505.9193 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.5969E-04 ------------------------------------------------------------------------------ NSTEP = 13750 TIME(PS) = 403.750 TEMP(K) = 299.56 PRESS = 30.8 Etot = -150793.4035 EKtot = 39395.7594 EPtot = -190189.1629 BOND = 1443.6736 ANGLE = 3829.7893 DIHED = 5158.5167 1-4 NB = 1765.6536 1-4 EEL = 20983.2746 VDWAALS = 22146.3322 EELEC = -245516.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16872.0318 VIRIAL = 16445.4764 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.9383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 404.000 TEMP(K) = 300.42 PRESS = -123.7 Etot = -150796.2123 EKtot = 39509.0508 EPtot = -190305.2631 BOND = 1437.8035 ANGLE = 3799.7884 DIHED = 5135.7123 1-4 NB = 1718.5187 1-4 EEL = 20922.2465 VDWAALS = 22226.0467 EELEC = -245545.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17117.1216 VIRIAL = 18830.9068 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.7931E-05 ------------------------------------------------------------------------------ NSTEP = 14250 TIME(PS) = 404.250 TEMP(K) = 300.21 PRESS = 143.9 Etot = -150796.4700 EKtot = 39480.8662 EPtot = -190277.3361 BOND = 1400.6949 ANGLE = 3760.4657 DIHED = 5136.6894 1-4 NB = 1773.2578 1-4 EEL = 21017.3319 VDWAALS = 22446.2455 EELEC = -245812.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16954.1278 VIRIAL = 14959.3928 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 404.500 TEMP(K) = 299.34 PRESS = -3.9 Etot = -150795.9729 EKtot = 39366.8456 EPtot = -190162.8185 BOND = 1345.4639 ANGLE = 3827.7185 DIHED = 5183.0031 1-4 NB = 1790.4526 1-4 EEL = 20965.2418 VDWAALS = 22180.4342 EELEC = -245455.1326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.6403 VIRIAL = 17018.1090 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4040E-04 ------------------------------------------------------------------------------ NSTEP = 14750 TIME(PS) = 404.750 TEMP(K) = 300.52 PRESS = 2.6 Etot = -150796.6524 EKtot = 39521.3873 EPtot = -190318.0398 BOND = 1360.2690 ANGLE = 3812.2975 DIHED = 5158.5798 1-4 NB = 1762.0622 1-4 EEL = 20958.5308 VDWAALS = 21994.9278 EELEC = -245364.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17034.2991 VIRIAL = 16998.1919 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 405.000 TEMP(K) = 299.97 PRESS = 49.1 Etot = -150795.4522 EKtot = 39449.1272 EPtot = -190244.5794 BOND = 1428.1706 ANGLE = 3794.9621 DIHED = 5138.7821 1-4 NB = 1768.7703 1-4 EEL = 20996.3578 VDWAALS = 22204.7340 EELEC = -245576.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17010.1963 VIRIAL = 16330.4340 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.3605E-04 ------------------------------------------------------------------------------ NSTEP = 15250 TIME(PS) = 405.250 TEMP(K) = 301.22 PRESS = -237.7 Etot = -150796.7637 EKtot = 39613.9668 EPtot = -190410.7304 BOND = 1374.9202 ANGLE = 3833.6276 DIHED = 5121.4941 1-4 NB = 1801.0759 1-4 EEL = 20952.2728 VDWAALS = 22045.5270 EELEC = -245539.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17057.1584 VIRIAL = 20350.4998 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.3923E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 405.500 TEMP(K) = 299.94 PRESS = -189.3 Etot = -150797.5581 EKtot = 39445.2280 EPtot = -190242.7861 BOND = 1389.5597 ANGLE = 3846.6220 DIHED = 5159.8070 1-4 NB = 1787.3184 1-4 EEL = 20994.5919 VDWAALS = 22254.8002 EELEC = -245675.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16974.5017 VIRIAL = 19597.4493 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ NSTEP = 15750 TIME(PS) = 405.750 TEMP(K) = 299.57 PRESS = 145.0 Etot = -150793.0813 EKtot = 39396.9827 EPtot = -190190.0640 BOND = 1417.6542 ANGLE = 3947.2617 DIHED = 5167.1008 1-4 NB = 1774.1964 1-4 EEL = 20941.3154 VDWAALS = 22135.9845 EELEC = -245573.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16987.0830 VIRIAL = 14978.3065 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.5438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 406.000 TEMP(K) = 299.57 PRESS = -15.9 Etot = -150793.5706 EKtot = 39397.3627 EPtot = -190190.9333 BOND = 1389.0861 ANGLE = 3883.5189 DIHED = 5168.6143 1-4 NB = 1778.0026 1-4 EEL = 20976.0392 VDWAALS = 22162.7390 EELEC = -245548.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16826.8793 VIRIAL = 17046.6297 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.1355E-03 ------------------------------------------------------------------------------ NSTEP = 16250 TIME(PS) = 406.250 TEMP(K) = 300.54 PRESS = -254.0 Etot = -150796.0847 EKtot = 39524.5106 EPtot = -190320.5952 BOND = 1383.8673 ANGLE = 3903.4988 DIHED = 5169.7938 1-4 NB = 1768.1699 1-4 EEL = 20986.5154 VDWAALS = 21954.3267 EELEC = -245486.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16988.4244 VIRIAL = 20508.4140 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.3527E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 406.500 TEMP(K) = 300.11 PRESS = -80.2 Etot = -150796.0277 EKtot = 39467.4830 EPtot = -190263.5107 BOND = 1428.5719 ANGLE = 3817.2007 DIHED = 5152.6893 1-4 NB = 1766.8635 1-4 EEL = 20963.0195 VDWAALS = 22278.7776 EELEC = -245670.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16871.1127 VIRIAL = 17982.8144 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ NSTEP = 16750 TIME(PS) = 406.750 TEMP(K) = 300.84 PRESS = 30.1 Etot = -150797.2144 EKtot = 39563.8825 EPtot = -190361.0969 BOND = 1385.2457 ANGLE = 3860.2040 DIHED = 5184.7231 1-4 NB = 1735.7969 1-4 EEL = 20948.9130 VDWAALS = 22171.4017 EELEC = -245647.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16877.5716 VIRIAL = 16460.5101 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 407.000 TEMP(K) = 301.64 PRESS = -26.8 Etot = -150797.5376 EKtot = 39668.7527 EPtot = -190466.2902 BOND = 1432.9275 ANGLE = 3816.8800 DIHED = 5153.8574 1-4 NB = 1782.4461 1-4 EEL = 20979.2280 VDWAALS = 22101.7848 EELEC = -245733.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17095.4991 VIRIAL = 17467.4938 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.7913E-04 ------------------------------------------------------------------------------ NSTEP = 17250 TIME(PS) = 407.250 TEMP(K) = 300.47 PRESS = 128.9 Etot = -150797.3657 EKtot = 39515.2725 EPtot = -190312.6381 BOND = 1420.1885 ANGLE = 3784.9997 DIHED = 5170.7661 1-4 NB = 1782.6192 1-4 EEL = 21011.4740 VDWAALS = 22258.7996 EELEC = -245741.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16954.3347 VIRIAL = 15167.9857 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.4186E-05 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 407.500 TEMP(K) = 300.33 PRESS = 78.5 Etot = -150797.2919 EKtot = 39496.2174 EPtot = -190293.5093 BOND = 1337.1137 ANGLE = 3844.0155 DIHED = 5181.6471 1-4 NB = 1759.3150 1-4 EEL = 21032.3736 VDWAALS = 22053.7403 EELEC = -245501.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17014.1510 VIRIAL = 15925.8976 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ NSTEP = 17750 TIME(PS) = 407.750 TEMP(K) = 301.72 PRESS = -133.3 Etot = -150795.9002 EKtot = 39679.1125 EPtot = -190475.0127 BOND = 1357.8021 ANGLE = 3918.3085 DIHED = 5158.7360 1-4 NB = 1748.4209 1-4 EEL = 20913.5021 VDWAALS = 22444.6633 EELEC = -246016.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17037.0037 VIRIAL = 18883.6865 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.1004E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 408.000 TEMP(K) = 299.86 PRESS = 37.5 Etot = -150797.8946 EKtot = 39435.0357 EPtot = -190232.9303 BOND = 1423.3318 ANGLE = 3825.9654 DIHED = 5133.2556 1-4 NB = 1772.0996 1-4 EEL = 20921.0691 VDWAALS = 22274.5516 EELEC = -245583.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16982.4484 VIRIAL = 16462.8792 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.2026E-05 ------------------------------------------------------------------------------ NSTEP = 18250 TIME(PS) = 408.250 TEMP(K) = 299.78 PRESS = 55.7 Etot = -150795.6009 EKtot = 39425.0378 EPtot = -190220.6387 BOND = 1391.1935 ANGLE = 3867.7095 DIHED = 5137.4724 1-4 NB = 1810.5424 1-4 EEL = 20957.4096 VDWAALS = 22140.7487 EELEC = -245525.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16892.5477 VIRIAL = 16121.3442 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.5356E-04 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 408.500 TEMP(K) = 299.67 PRESS = 62.6 Etot = -150795.7926 EKtot = 39409.4418 EPtot = -190205.2344 BOND = 1389.9059 ANGLE = 3855.6289 DIHED = 5120.1420 1-4 NB = 1749.1621 1-4 EEL = 20919.6744 VDWAALS = 22484.1934 EELEC = -245723.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16935.6532 VIRIAL = 16068.1334 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ NSTEP = 18750 TIME(PS) = 408.750 TEMP(K) = 299.82 PRESS = -38.5 Etot = -150794.5588 EKtot = 39429.8067 EPtot = -190224.3655 BOND = 1392.9215 ANGLE = 3865.8866 DIHED = 5167.4193 1-4 NB = 1773.7221 1-4 EEL = 20908.3744 VDWAALS = 22362.9004 EELEC = -245695.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16900.5575 VIRIAL = 17434.6205 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 409.000 TEMP(K) = 300.19 PRESS = 234.8 Etot = -150795.4400 EKtot = 39478.3396 EPtot = -190273.7796 BOND = 1356.7202 ANGLE = 3823.4984 DIHED = 5154.9346 1-4 NB = 1790.8547 1-4 EEL = 20998.2118 VDWAALS = 22367.0564 EELEC = -245765.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16817.2235 VIRIAL = 13563.9521 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.3262E-04 ------------------------------------------------------------------------------ NSTEP = 19250 TIME(PS) = 409.250 TEMP(K) = 300.48 PRESS = -106.7 Etot = -150795.5810 EKtot = 39516.4279 EPtot = -190312.0089 BOND = 1411.0789 ANGLE = 3797.5041 DIHED = 5172.1252 1-4 NB = 1774.7507 1-4 EEL = 20992.3362 VDWAALS = 22200.5078 EELEC = -245660.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16937.1709 VIRIAL = 18415.4021 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 409.500 TEMP(K) = 301.56 PRESS = 136.0 Etot = -150794.5529 EKtot = 39659.1144 EPtot = -190453.6673 BOND = 1392.5979 ANGLE = 3821.3558 DIHED = 5144.4585 1-4 NB = 1805.2993 1-4 EEL = 20951.6160 VDWAALS = 22389.0472 EELEC = -245958.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17147.9834 VIRIAL = 15263.2000 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ NSTEP = 19750 TIME(PS) = 409.750 TEMP(K) = 300.47 PRESS = 391.7 Etot = -150794.8588 EKtot = 39515.6111 EPtot = -190310.4699 BOND = 1378.3242 ANGLE = 3919.1958 DIHED = 5181.8395 1-4 NB = 1760.3453 1-4 EEL = 20950.1556 VDWAALS = 23038.8413 EELEC = -246539.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17056.4817 VIRIAL = 11628.8133 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 410.000 TEMP(K) = 300.97 PRESS = 176.7 Etot = -150793.4031 EKtot = 39581.0086 EPtot = -190374.4117 BOND = 1429.7217 ANGLE = 3816.2814 DIHED = 5137.7344 1-4 NB = 1764.4177 1-4 EEL = 20985.4004 VDWAALS = 22355.3578 EELEC = -245863.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17047.7867 VIRIAL = 14599.6835 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1193E-03 ------------------------------------------------------------------------------ NSTEP = 20250 TIME(PS) = 410.250 TEMP(K) = 299.93 PRESS = -138.6 Etot = -150795.8352 EKtot = 39444.4764 EPtot = -190240.3116 BOND = 1347.2044 ANGLE = 3832.1463 DIHED = 5163.5624 1-4 NB = 1771.7569 1-4 EEL = 20906.9953 VDWAALS = 22178.0919 EELEC = -245440.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16825.5811 VIRIAL = 18746.3897 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 410.500 TEMP(K) = 299.71 PRESS = 206.9 Etot = -150796.2975 EKtot = 39415.8882 EPtot = -190212.1857 BOND = 1392.9150 ANGLE = 3791.3358 DIHED = 5209.1350 1-4 NB = 1758.3290 1-4 EEL = 20978.6820 VDWAALS = 22331.0984 EELEC = -245673.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16955.9405 VIRIAL = 14089.1007 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ NSTEP = 20750 TIME(PS) = 410.750 TEMP(K) = 300.86 PRESS = 7.4 Etot = -150794.0724 EKtot = 39566.5224 EPtot = -190360.5948 BOND = 1379.0415 ANGLE = 3841.3273 DIHED = 5156.6718 1-4 NB = 1788.2860 1-4 EEL = 21018.4762 VDWAALS = 22232.6712 EELEC = -245777.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16990.5741 VIRIAL = 16888.3535 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.1297E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 411.000 TEMP(K) = 301.05 PRESS = 46.9 Etot = -150795.1689 EKtot = 39590.9575 EPtot = -190386.1265 BOND = 1404.1787 ANGLE = 3814.6483 DIHED = 5134.1444 1-4 NB = 1790.6803 1-4 EEL = 20983.4405 VDWAALS = 22291.8297 EELEC = -245805.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16964.7113 VIRIAL = 16314.9185 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ NSTEP = 21250 TIME(PS) = 411.250 TEMP(K) = 300.29 PRESS = 104.4 Etot = -150796.2137 EKtot = 39490.9356 EPtot = -190287.1493 BOND = 1429.1912 ANGLE = 3788.0415 DIHED = 5164.6123 1-4 NB = 1777.5967 1-4 EEL = 20952.0022 VDWAALS = 22498.1460 EELEC = -245896.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17021.9380 VIRIAL = 15575.8450 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.2522E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 411.500 TEMP(K) = 300.54 PRESS = -122.9 Etot = -150795.4214 EKtot = 39524.0310 EPtot = -190319.4524 BOND = 1355.1780 ANGLE = 3889.5525 DIHED = 5144.4661 1-4 NB = 1771.3737 1-4 EEL = 20926.6085 VDWAALS = 22143.4828 EELEC = -245550.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16986.9302 VIRIAL = 18689.5942 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ NSTEP = 21750 TIME(PS) = 411.750 TEMP(K) = 300.61 PRESS = 72.8 Etot = -150795.0899 EKtot = 39533.4160 EPtot = -190328.5059 BOND = 1427.8095 ANGLE = 3795.8401 DIHED = 5194.9306 1-4 NB = 1805.4123 1-4 EEL = 20941.7601 VDWAALS = 22573.7346 EELEC = -246067.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16944.0601 VIRIAL = 15935.8449 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 412.000 TEMP(K) = 300.34 PRESS = 20.9 Etot = -150796.0426 EKtot = 39497.9448 EPtot = -190293.9875 BOND = 1355.9179 ANGLE = 3822.2900 DIHED = 5159.8097 1-4 NB = 1807.1703 1-4 EEL = 20930.8135 VDWAALS = 22202.2125 EELEC = -245572.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16972.3965 VIRIAL = 16682.9839 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ NSTEP = 22250 TIME(PS) = 412.250 TEMP(K) = 298.51 PRESS = 174.7 Etot = -150798.2711 EKtot = 39257.6243 EPtot = -190055.8954 BOND = 1403.8049 ANGLE = 3868.6707 DIHED = 5160.7383 1-4 NB = 1793.3891 1-4 EEL = 20937.6253 VDWAALS = 22527.6100 EELEC = -245747.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16689.0852 VIRIAL = 14267.7926 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.1050E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 412.500 TEMP(K) = 299.19 PRESS = -13.3 Etot = -150796.2117 EKtot = 39347.1822 EPtot = -190143.3939 BOND = 1375.1241 ANGLE = 3840.7950 DIHED = 5137.6624 1-4 NB = 1765.8083 1-4 EEL = 20934.3667 VDWAALS = 22079.6160 EELEC = -245276.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16827.6801 VIRIAL = 17011.6760 VOLUME = 641826.0325 NSTEP = 22500 TIME(PS) = 412.500 TEMP(K) = 299.19 PRESS = -13.3 Etot = -150796.2117 EKtot = 39347.1822 EPtot = -190143.3939 BOND = 1375.1241 ANGLE = 3840.7950 DIHED = 5137.6624 1-4 NB = 1765.8083 1-4 EEL = 20934.3667 VDWAALS = 22079.6160 EELEC = -245276.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16827.6801 VIRIAL = 17011.6760 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1149E-03 ------------------------------------------------------------------------------ NSTEP = 22750 TIME(PS) = 412.750 TEMP(K) = 300.41 PRESS = 37.5 Etot = -150795.4542 EKtot = 39507.8994 EPtot = -190303.3536 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 413.000 TEMP(K) = 300.05 PRESS = 61.0 Etot = -150796.7689 EKtot = 39459.8200 EPtot = -190256.5889 BOND = 1429.9204 ANGLE = 3827.2052 DIHED = 5155.1118 1-4 NB = 1780.3231 1-4 EEL = 20927.9856 VDWAALS = 21954.5310 EELEC = -245331.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16954.4080 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 413.000 TEMP(K) = 300.05 PRESS = 61.0 Etot = -150796.7689 EKtot = 39459.8200 EPtot = -190256.5889 BOND = 1429.9204 ANGLE = 3827.2052 DIHED = 5155.1118 1-4 NB = 1780.3231 1-4 EEL = 20927.9856 VDWAALS = 21954.5310 EELEC = -245331.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16954.4080 VIRIAL = 16108.4160 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ NSTEP = 23250 TIME(PS) = 413.250 TEMP(K) = 301.32 PRESS = 352.2 Etot = -150796.3584 EKtot = 39626.6563 EPtot = -190423.0146 BOND = 1 NSTEP = 23500 TIME(PS) = 413.500 TEMP(K) = 300.87 PRESS = 192.2 Etot = -150796.3293 EKtot = 39568.2730 EPtot = -190364.6024 BOND = 1369.2903 ANGLE = 3791.1630 DIHED = 5138.4564 1-4 NB = 1763.2996 1-4 EEL = 20941.5331 VDWAALS = 22024.1563 EELEC = -245392.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16970.8904 VIRIAL = 14307.6178 VOLUME = 641826.0325 NSTEP = 23500 TIME(PS) = 413.500 TEMP(K) = 300.87 PRESS = 192.2 Etot = -150796.3293 EKtot = 39568.2730 EPtot = -190364.6024 BOND = 1369.2903 ANGLE = 3791.1630 DIHED = 5138.4564 1-4 NB = 1763.2996 1-4 EEL = 20941.5331 VDWAALS = 22024.1563 EELEC = -245392.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16970.8904 VIRIAL = 14307.6178 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1202E-03 ------------------------------------------------------------------------------ NSTEP = 23750 TIME(PS) = 413.750 TEMP(K) = 299.15 PRESS = -37.6 Etot = -150795.8770 EKtot = 39342.0627 EPtot = -190137.9397 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 414.000 TEMP(K) = 300.74 PRESS = 270.5 Etot = -150796.8006 EKtot = 39550.8878 EPtot = -190347.6884 BOND = 1435.9734 ANGLE = 3869.3794 DIHED = 5183.6398 1-4 NB = 1744.2978 1-4 EEL = 20959.3377 VDWAALS = 22273.4444 EELEC = -245813.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17005.1272 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 414.000 TEMP(K) = 300.74 PRESS = 270.5 Etot = -150796.8006 EKtot = 39550.8878 EPtot = -190347.6884 BOND = 1435.9734 ANGLE = 3869.3794 DIHED = 5183.6398 1-4 NB = 1744.2978 1-4 EEL = 20959.3377 VDWAALS = 22273.4444 EELEC = -245813.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17005.1272 VIRIAL = 13257.0680 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.8135E-05 ------------------------------------------------------------------------------ NSTEP = 24250 TIME(PS) = 414.250 TEMP(K) = 300.78 PRESS = -9.7 Etot = -150797.2518 EKtot = 39556.6062 EPtot = -190353.8580 BOND = 1 NSTEP = 24500 TIME(PS) = 414.500 TEMP(K) = 300.10 PRESS = -151.5 Etot = -150797.6383 EKtot = 39466.6557 EPtot = -190264.2940 BOND = 1373.3237 ANGLE = 3845.0982 DIHED = 5127.5411 1-4 NB = 1786.2575 1-4 EEL = 20950.6432 VDWAALS = 22191.7585 EELEC = -245538.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16781.1787 VIRIAL = 18880.4785 VOLUME = 641826.0326 NSTEP = 24500 TIME(PS) = 414.500 TEMP(K) = 300.10 PRESS = -151.5 Etot = -150797.6383 EKtot = 39466.6557 EPtot = -190264.2940 BOND = 1373.3237 ANGLE = 3845.0982 DIHED = 5127.5411 1-4 NB = 1786.2575 1-4 EEL = 20950.6432 VDWAALS = 22191.7585 EELEC = -245538.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16781.1787 VIRIAL = 18880.4785 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.3302E-04 ------------------------------------------------------------------------------ NSTEP = 24750 TIME(PS) = 414.750 TEMP(K) = 301.01 PRESS = 143.2 Etot = -150798.1602 EKtot = 39586.0478 EPtot = -190384.2079 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 415.000 TEMP(K) = 300.17 PRESS = 198.2 Etot = -150796.1414 EKtot = 39475.2679 EPtot = -190271.4093 BOND = 1358.4587 ANGLE = 3863.2925 DIHED = 5171.6454 1-4 NB = 1764.8709 1-4 EEL = 21043.9033 VDWAALS = 22466.7429 EELEC = -245940.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16940.0382 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 415.000 TEMP(K) = 300.17 PRESS = 198.2 Etot = -150796.1414 EKtot = 39475.2679 EPtot = -190271.4093 BOND = 1358.4587 ANGLE = 3863.2925 DIHED = 5171.6454 1-4 NB = 1764.8709 1-4 EEL = 21043.9033 VDWAALS = 22466.7429 EELEC = -245940.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16940.0382 VIRIAL = 14193.7750 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ NSTEP = 25250 TIME(PS) = 415.250 TEMP(K) = 301.43 PRESS = -142.7 Etot = -150797.6874 EKtot = 39641.7723 EPtot = -190439.4597 BOND = 1 NSTEP = 25500 TIME(PS) = 415.500 TEMP(K) = 300.18 PRESS = -174.5 Etot = -150797.3364 EKtot = 39477.4717 EPtot = -190274.8081 BOND = 1354.1899 ANGLE = 3841.4815 DIHED = 5178.5440 1-4 NB = 1776.2217 1-4 EEL = 20977.0567 VDWAALS = 21935.5553 EELEC = -245337.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16883.9242 VIRIAL = 19301.9408 VOLUME = 641826.0326 NSTEP = 25500 TIME(PS) = 415.500 TEMP(K) = 300.18 PRESS = -174.5 Etot = -150797.3364 EKtot = 39477.4717 EPtot = -190274.8081 BOND = 1354.1899 ANGLE = 3841.4815 DIHED = 5178.5440 1-4 NB = 1776.2217 1-4 EEL = 20977.0567 VDWAALS = 21935.5553 EELEC = -245337.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16883.9242 VIRIAL = 19301.9408 VOLUME = 641826.0326 Density = 1.0203 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ NSTEP = 25750 TIME(PS) = 415.750 TEMP(K) = 299.66 PRESS = -164.4 Etot = -150797.5305 EKtot = 39409.0699 EPtot = -190206.6004 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 416.000 TEMP(K) = 301.98 PRESS = 44.0 Etot = -150795.9010 EKtot = 39713.1774 EPtot = -190509.0784 BOND = 1375.1199 ANGLE = 3829.6920 DIHED = 5143.5561 1-4 NB = 1753.9913 1-4 EEL = 20956.9369 VDWAALS = 22365.7809 EELEC = -245934.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17106.1329 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 416.000 TEMP(K) = 301.98 PRESS = 44.0 Etot = -150795.9010 EKtot = 39713.1774 EPtot = -190509.0784 BOND = 1375.1199 ANGLE = 3829.6920 DIHED = 5143.5561 1-4 NB = 1753.9913 1-4 EEL = 20956.9369 VDWAALS = 22365.7809 EELEC = -245934.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17106.1329 VIRIAL = 16497.0523 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ NSTEP = 26250 TIME(PS) = 416.250 TEMP(K) = 298.91 PRESS = 117.8 Etot = -150796.0578 EKtot = 39309.8311 EPtot = -190105.8889 BOND = 1 NSTEP = 26500 TIME(PS) = 416.500 TEMP(K) = 299.22 PRESS = -49.7 Etot = -150795.6923 EKtot = 39351.0807 EPtot = -190146.7730 BOND = 1370.1253 ANGLE = 3861.3020 DIHED = 5181.1765 1-4 NB = 1758.9556 1-4 EEL = 20918.7102 VDWAALS = 22268.4347 EELEC = -245505.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16940.0852 VIRIAL = 17629.3133 VOLUME = 641826.0325 NSTEP = 26500 TIME(PS) = 416.500 TEMP(K) = 299.22 PRESS = -49.7 Etot = -150795.6923 EKtot = 39351.0807 EPtot = -190146.7730 BOND = 1370.1253 ANGLE = 3861.3020 DIHED = 5181.1765 1-4 NB = 1758.9556 1-4 EEL = 20918.7102 VDWAALS = 22268.4347 EELEC = -245505.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16940.0852 VIRIAL = 17629.3133 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.1517E-04 ------------------------------------------------------------------------------ NSTEP = 26750 TIME(PS) = 416.750 TEMP(K) = 298.97 PRESS = -122.6 Etot = -150794.7029 EKtot = 39318.4242 EPtot = -190113.1271 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 417.000 TEMP(K) = 300.29 PRESS = 66.4 Etot = -150794.7611 EKtot = 39491.5332 EPtot = -190286.2942 BOND = 1417.4020 ANGLE = 3827.1308 DIHED = 5156.8724 1-4 NB = 1783.4227 1-4 EEL = 21010.1476 VDWAALS = 22071.3632 EELEC = -245552.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16919.2287 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 417.000 TEMP(K) = 300.29 PRESS = 66.4 Etot = -150794.7611 EKtot = 39491.5332 EPtot = -190286.2942 BOND = 1417.4020 ANGLE = 3827.1308 DIHED = 5156.8724 1-4 NB = 1783.4227 1-4 EEL = 21010.1476 VDWAALS = 22071.3632 EELEC = -245552.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16919.2287 VIRIAL = 15998.4524 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.4110E-04 ------------------------------------------------------------------------------ NSTEP = 27250 TIME(PS) = 417.250 TEMP(K) = 299.13 PRESS = -32.0 Etot = -150794.5837 EKtot = 39338.6315 EPtot = -190133.2151 BOND = 1 NSTEP = 27500 TIME(PS) = 417.500 TEMP(K) = 301.69 PRESS = -121.0 Etot = -150796.1537 EKtot = 39675.3886 EPtot = -190471.5424 BOND = 1412.7231 ANGLE = 3789.2737 DIHED = 5129.2751 1-4 NB = 1764.3868 1-4 EEL = 20928.4740 VDWAALS = 21883.3036 EELEC = -245378.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17048.9309 VIRIAL = 18726.0932 VOLUME = 641826.0324 NSTEP = 27500 TIME(PS) = 417.500 TEMP(K) = 301.69 PRESS = -121.0 Etot = -150796.1537 EKtot = 39675.3886 EPtot = -190471.5424 BOND = 1412.7231 ANGLE = 3789.2737 DIHED = 5129.2751 1-4 NB = 1764.3868 1-4 EEL = 20928.4740 VDWAALS = 21883.3036 EELEC = -245378.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17048.9309 VIRIAL = 18726.0932 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ NSTEP = 27750 TIME(PS) = 417.750 TEMP(K) = 297.37 PRESS = -0.9 Etot = -150794.8691 EKtot = 39107.6435 EPtot = -189902.5125 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 418.000 TEMP(K) = 298.39 PRESS = 79.9 Etot = -150795.4337 EKtot = 39242.2221 EPtot = -190037.6558 BOND = 1426.6960 ANGLE = 3817.6888 DIHED = 5171.8678 1-4 NB = 1747.6797 1-4 EEL = 20970.4146 VDWAALS = 22149.4125 EELEC = -245321.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16824.9785 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 418.000 TEMP(K) = 298.39 PRESS = 79.9 Etot = -150795.4337 EKtot = 39242.2221 EPtot = -190037.6558 BOND = 1426.6960 ANGLE = 3817.6888 DIHED = 5171.8678 1-4 NB = 1747.6797 1-4 EEL = 20970.4146 VDWAALS = 22149.4125 EELEC = -245321.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16824.9785 VIRIAL = 15718.2882 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ NSTEP = 28250 TIME(PS) = 418.250 TEMP(K) = 299.42 PRESS = 61.6 Etot = -150795.6603 EKtot = 39377.7333 EPtot = -190173.3936 BOND = 1 NSTEP = 28500 TIME(PS) = 418.500 TEMP(K) = 301.22 PRESS = 40.8 Etot = -150796.7534 EKtot = 39614.4424 EPtot = -190411.1958 BOND = 1464.8219 ANGLE = 3836.6989 DIHED = 5125.8602 1-4 NB = 1781.4280 1-4 EEL = 20950.9600 VDWAALS = 22060.0152 EELEC = -245630.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16928.8377 VIRIAL = 16363.3257 VOLUME = 641826.0324 NSTEP = 28500 TIME(PS) = 418.500 TEMP(K) = 301.22 PRESS = 40.8 Etot = -150796.7534 EKtot = 39614.4424 EPtot = -190411.1958 BOND = 1464.8219 ANGLE = 3836.6989 DIHED = 5125.8602 1-4 NB = 1781.4280 1-4 EEL = 20950.9600 VDWAALS = 22060.0152 EELEC = -245630.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16928.8377 VIRIAL = 16363.3257 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3013E-05 ------------------------------------------------------------------------------ NSTEP = 28750 TIME(PS) = 418.750 TEMP(K) = 301.13 PRESS = 211.8 Etot = -150796.2998 EKtot = 39602.5967 EPtot = -190398.8964 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 419.000 TEMP(K) = 302.11 PRESS = -126.9 Etot = -150796.9436 EKtot = 39730.7634 EPtot = -190527.7070 BOND = 1407.8884 ANGLE = 3834.9682 DIHED = 5112.8795 1-4 NB = 1784.3608 1-4 EEL = 20938.3371 VDWAALS = 21952.5141 EELEC = -245558.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17100.6756 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 419.000 TEMP(K) = 302.11 PRESS = -126.9 Etot = -150796.9436 EKtot = 39730.7634 EPtot = -190527.7070 BOND = 1407.8884 ANGLE = 3834.9682 DIHED = 5112.8795 1-4 NB = 1784.3608 1-4 EEL = 20938.3371 VDWAALS = 21952.5141 EELEC = -245558.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17100.6756 VIRIAL = 18859.7281 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.6841E-04 ------------------------------------------------------------------------------ NSTEP = 29250 TIME(PS) = 419.250 TEMP(K) = 301.74 PRESS = -142.4 Etot = -150795.2952 EKtot = 39681.7134 EPtot = -190477.0085 BOND = 1 NSTEP = 29500 TIME(PS) = 419.500 TEMP(K) = 300.30 PRESS = 17.2 Etot = -150795.5089 EKtot = 39492.7942 EPtot = -190288.3031 BOND = 1352.7226 ANGLE = 3855.2020 DIHED = 5120.0247 1-4 NB = 1785.6197 1-4 EEL = 20930.1167 VDWAALS = 22074.8067 EELEC = -245406.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16994.0927 VIRIAL = 16756.0064 VOLUME = 641826.0325 NSTEP = 29500 TIME(PS) = 419.500 TEMP(K) = 300.30 PRESS = 17.2 Etot = -150795.5089 EKtot = 39492.7942 EPtot = -190288.3031 BOND = 1352.7226 ANGLE = 3855.2020 DIHED = 5120.0247 1-4 NB = 1785.6197 1-4 EEL = 20930.1167 VDWAALS = 22074.8067 EELEC = -245406.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16994.0927 VIRIAL = 16756.0064 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.9051E-04 ------------------------------------------------------------------------------ NSTEP = 29750 TIME(PS) = 419.750 TEMP(K) = 300.52 PRESS = -37.4 Etot = -150797.7666 EKtot = 39521.8780 EPtot = -190319.6446 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 420.000 TEMP(K) = 299.91 PRESS = -109.4 Etot = -150798.0816 EKtot = 39441.4020 EPtot = -190239.4836 BOND = 1390.8577 ANGLE = 3846.0485 DIHED = 5133.1749 1-4 NB = 1763.1088 1-4 EEL = 20995.4222 VDWAALS = 22091.3571 EELEC = -245459.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16947.0076 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 420.000 TEMP(K) = 299.91 PRESS = -109.4 Etot = -150798.0816 EKtot = 39441.4020 EPtot = -190239.4836 BOND = 1390.8577 ANGLE = 3846.0485 DIHED = 5133.1749 1-4 NB = 1763.1088 1-4 EEL = 20995.4222 VDWAALS = 22091.3571 EELEC = -245459.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16947.0076 VIRIAL = 18463.3442 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.3344E-04 ------------------------------------------------------------------------------ NSTEP = 30250 TIME(PS) = 420.250 TEMP(K) = 301.00 PRESS = 68.6 Etot = -150795.6810 EKtot = 39584.2835 EPtot = -190379.9645 BOND = 1 NSTEP = 30500 TIME(PS) = 420.500 TEMP(K) = 300.99 PRESS = -70.6 Etot = -150796.3999 EKtot = 39583.1539 EPtot = -190379.5538 BOND = 1347.6505 ANGLE = 3802.6572 DIHED = 5135.1882 1-4 NB = 1791.8933 1-4 EEL = 20970.4874 VDWAALS = 21965.7094 EELEC = -245393.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17046.8333 VIRIAL = 18024.6266 VOLUME = 641826.0325 NSTEP = 30500 TIME(PS) = 420.500 TEMP(K) = 300.99 PRESS = -70.6 Etot = -150796.3999 EKtot = 39583.1539 EPtot = -190379.5538 BOND = 1347.6505 ANGLE = 3802.6572 DIHED = 5135.1882 1-4 NB = 1791.8933 1-4 EEL = 20970.4874 VDWAALS = 21965.7094 EELEC = -245393.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17046.8333 VIRIAL = 18024.6266 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ NSTEP = 30750 TIME(PS) = 420.750 TEMP(K) = 299.58 PRESS = 67.8 Etot = -150796.3778 EKtot = 39398.6570 EPtot = -190195.0348 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 421.000 TEMP(K) = 298.81 PRESS = -69.9 Etot = -150795.7737 EKtot = 39297.5466 EPtot = -190093.3202 BOND = 1386.3643 ANGLE = 3921.3485 DIHED = 5148.2654 1-4 NB = 1751.7042 1-4 EEL = 20906.0779 VDWAALS = 22332.3240 EELEC = -245539.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16784.0953 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 421.000 TEMP(K) = 298.81 PRESS = -69.9 Etot = -150795.7737 EKtot = 39297.5466 EPtot = -190093.3202 BOND = 1386.3643 ANGLE = 3921.3485 DIHED = 5148.2654 1-4 NB = 1751.7042 1-4 EEL = 20906.0779 VDWAALS = 22332.3240 EELEC = -245539.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16784.0953 VIRIAL = 17752.7099 VOLUME = 641826.0325 Density = 1.0203 Ewald error estimate: 0.6389E-04 ------------------------------------------------------------------------------ NSTEP = 31250 TIME(PS) = 421.250 TEMP(K) = 299.29 PRESS = -96.6 Etot = -150795.3533 EKtot = 39360.5504 EPtot = -190155.9037 BOND = 1 NSTEP = 31500 TIME(PS) = 421.500 TEMP(K) = 301.18 PRESS = -118.7 Etot = -150796.8348 EKtot = 39608.3250 EPtot = -190405.1598 BOND = 1366.2742 ANGLE = 3852.7217 DIHED = 5174.7905 1-4 NB = 1772.4064 1-4 EEL = 21022.4937 VDWAALS = 21976.3408 EELEC = -245570.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16983.1683 VIRIAL = 18628.4812 VOLUME = 641826.0324 NSTEP = 31500 TIME(PS) = 421.500 TEMP(K) = 301.18 PRESS = -118.7 Etot = -150796.8348 EKtot = 39608.3250 EPtot = -190405.1598 BOND = 1366.2742 ANGLE = 3852.7217 DIHED = 5174.7905 1-4 NB = 1772.4064 1-4 EEL = 21022.4937 VDWAALS = 21976.3408 EELEC = -245570.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16983.1683 VIRIAL = 18628.4812 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3698E-04 ------------------------------------------------------------------------------ NSTEP = 31750 TIME(PS) = 421.750 TEMP(K) = 301.24 PRESS = -107.6 Etot = -150796.5660 EKtot = 39616.1348 EPtot = -190412.7008 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 422.000 TEMP(K) = 300.11 PRESS = 112.2 Etot = -150797.7963 EKtot = 39468.1003 EPtot = -190265.8966 BOND = 1360.4122 ANGLE = 3832.2703 DIHED = 5118.5106 1-4 NB = 1795.6833 1-4 EEL = 21022.2411 VDWAALS = 21992.7187 EELEC = -245387.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.3407 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 422.000 TEMP(K) = 300.11 PRESS = 112.2 Etot = -150797.7963 EKtot = 39468.1003 EPtot = -190265.8966 BOND = 1360.4122 ANGLE = 3832.2703 DIHED = 5118.5106 1-4 NB = 1795.6833 1-4 EEL = 21022.2411 VDWAALS = 21992.7187 EELEC = -245387.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.3407 VIRIAL = 15387.6012 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.2537E-04 ------------------------------------------------------------------------------ NSTEP = 32250 TIME(PS) = 422.250 TEMP(K) = 301.88 PRESS = -209.4 Etot = -150796.2713 EKtot = 39701.1974 EPtot = -190497.4687 BOND = 1 NSTEP = 32500 TIME(PS) = 422.500 TEMP(K) = 299.08 PRESS = 150.3 Etot = -150796.0860 EKtot = 39331.7871 EPtot = -190127.8731 BOND = 1349.0189 ANGLE = 3881.6938 DIHED = 5189.4442 1-4 NB = 1784.6401 1-4 EEL = 20961.5857 VDWAALS = 21982.2444 EELEC = -245276.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16943.9777 VIRIAL = 14861.7512 VOLUME = 641826.0324 NSTEP = 32500 TIME(PS) = 422.500 TEMP(K) = 299.08 PRESS = 150.3 Etot = -150796.0860 EKtot = 39331.7871 EPtot = -190127.8731 BOND = 1349.0189 ANGLE = 3881.6938 DIHED = 5189.4442 1-4 NB = 1784.6401 1-4 EEL = 20961.5857 VDWAALS = 21982.2444 EELEC = -245276.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16943.9777 VIRIAL = 14861.7512 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.9792E-05 ------------------------------------------------------------------------------ NSTEP = 32750 TIME(PS) = 422.750 TEMP(K) = 299.80 PRESS = 62.9 Etot = -150796.6054 EKtot = 39426.7585 EPtot = -190223.3639 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 423.000 TEMP(K) = 300.22 PRESS = -20.9 Etot = -150794.4738 EKtot = 39482.3466 EPtot = -190276.8204 BOND = 1385.3757 ANGLE = 3881.0885 DIHED = 5183.0710 1-4 NB = 1775.6750 1-4 EEL = 20956.2530 VDWAALS = 22157.9764 EELEC = -245616.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16913.1421 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 423.000 TEMP(K) = 300.22 PRESS = -20.9 Etot = -150794.4738 EKtot = 39482.3466 EPtot = -190276.8204 BOND = 1385.3757 ANGLE = 3881.0885 DIHED = 5183.0710 1-4 NB = 1775.6750 1-4 EEL = 20956.2530 VDWAALS = 22157.9764 EELEC = -245616.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16913.1421 VIRIAL = 17202.3215 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.1248E-03 ------------------------------------------------------------------------------ NSTEP = 33250 TIME(PS) = 423.250 TEMP(K) = 301.69 PRESS = 132.8 Etot = -150796.5727 EKtot = 39675.5968 EPtot = -190472.1696 BOND = 1 NSTEP = 33500 TIME(PS) = 423.500 TEMP(K) = 301.24 PRESS = 15.4 Etot = -150799.1971 EKtot = 39615.8312 EPtot = -190415.0283 BOND = 1401.0089 ANGLE = 3845.4104 DIHED = 5148.7926 1-4 NB = 1781.7190 1-4 EEL = 20926.3613 VDWAALS = 22077.8532 EELEC = -245596.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16994.9099 VIRIAL = 16781.7114 VOLUME = 641826.0323 NSTEP = 33500 TIME(PS) = 423.500 TEMP(K) = 301.24 PRESS = 15.4 Etot = -150799.1971 EKtot = 39615.8312 EPtot = -190415.0283 BOND = 1401.0089 ANGLE = 3845.4104 DIHED = 5148.7926 1-4 NB = 1781.7190 1-4 EEL = 20926.3613 VDWAALS = 22077.8532 EELEC = -245596.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16994.9099 VIRIAL = 16781.7114 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.7910E-04 ------------------------------------------------------------------------------ NSTEP = 33750 TIME(PS) = 423.750 TEMP(K) = 300.46 PRESS = 8.7 Etot = -150798.8686 EKtot = 39513.6319 EPtot = -190312.5005 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 424.000 TEMP(K) = 301.59 PRESS = 30.9 Etot = -150798.3527 EKtot = 39662.3243 EPtot = -190460.6771 BOND = 1394.7268 ANGLE = 3795.2613 DIHED = 5139.9332 1-4 NB = 1759.1716 1-4 EEL = 20999.5483 VDWAALS = 22193.3745 EELEC = -245742.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17031.1616 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 424.000 TEMP(K) = 301.59 PRESS = 30.9 Etot = -150798.3527 EKtot = 39662.3243 EPtot = -190460.6771 BOND = 1394.7268 ANGLE = 3795.2613 DIHED = 5139.9332 1-4 NB = 1759.1716 1-4 EEL = 20999.5483 VDWAALS = 22193.3745 EELEC = -245742.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17031.1616 VIRIAL = 16602.3465 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ NSTEP = 34250 TIME(PS) = 424.250 TEMP(K) = 300.36 PRESS = -43.5 Etot = -150795.6332 EKtot = 39500.9664 EPtot = -190296.5996 BOND = 1 NSTEP = 34500 TIME(PS) = 424.500 TEMP(K) = 299.04 PRESS = -41.2 Etot = -150795.9178 EKtot = 39327.1463 EPtot = -190123.0641 BOND = 1413.3338 ANGLE = 3823.0423 DIHED = 5141.1113 1-4 NB = 1783.7442 1-4 EEL = 21016.1595 VDWAALS = 21851.2286 EELEC = -245151.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16885.5700 VIRIAL = 17456.3708 VOLUME = 641826.0322 NSTEP = 34500 TIME(PS) = 424.500 TEMP(K) = 299.04 PRESS = -41.2 Etot = -150795.9178 EKtot = 39327.1463 EPtot = -190123.0641 BOND = 1413.3338 ANGLE = 3823.0423 DIHED = 5141.1113 1-4 NB = 1783.7442 1-4 EEL = 21016.1595 VDWAALS = 21851.2286 EELEC = -245151.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16885.5700 VIRIAL = 17456.3708 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.5675E-04 ------------------------------------------------------------------------------ NSTEP = 34750 TIME(PS) = 424.750 TEMP(K) = 300.67 PRESS = -119.9 Etot = -150799.0113 EKtot = 39542.0045 EPtot = -190341.0158 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 425.000 TEMP(K) = 300.64 PRESS = -102.2 Etot = -150796.3709 EKtot = 39537.2428 EPtot = -190333.6138 BOND = 1419.9224 ANGLE = 3849.8947 DIHED = 5155.2499 1-4 NB = 1783.8924 1-4 EEL = 20942.2356 VDWAALS = 21772.8725 EELEC = -245257.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16874.6451 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 425.000 TEMP(K) = 300.64 PRESS = -102.2 Etot = -150796.3709 EKtot = 39537.2428 EPtot = -190333.6138 BOND = 1419.9224 ANGLE = 3849.8947 DIHED = 5155.2499 1-4 NB = 1783.8924 1-4 EEL = 20942.2356 VDWAALS = 21772.8725 EELEC = -245257.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16874.6451 VIRIAL = 18291.4206 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.3934E-04 ------------------------------------------------------------------------------ NSTEP = 35250 TIME(PS) = 425.250 TEMP(K) = 299.41 PRESS = 100.5 Etot = -150796.1131 EKtot = 39375.5064 EPtot = -190171.6195 BOND = 1 NSTEP = 35500 TIME(PS) = 425.500 TEMP(K) = 300.50 PRESS = 78.3 Etot = -150795.8085 EKtot = 39519.4119 EPtot = -190315.2205 BOND = 1417.4823 ANGLE = 3883.6169 DIHED = 5168.9309 1-4 NB = 1766.5605 1-4 EEL = 20894.6740 VDWAALS = 22313.4842 EELEC = -245759.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16986.6506 VIRIAL = 15901.8520 VOLUME = 641826.0320 NSTEP = 35500 TIME(PS) = 425.500 TEMP(K) = 300.50 PRESS = 78.3 Etot = -150795.8085 EKtot = 39519.4119 EPtot = -190315.2205 BOND = 1417.4823 ANGLE = 3883.6169 DIHED = 5168.9309 1-4 NB = 1766.5605 1-4 EEL = 20894.6740 VDWAALS = 22313.4842 EELEC = -245759.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16986.6506 VIRIAL = 15901.8520 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.8812E-04 ------------------------------------------------------------------------------ NSTEP = 35750 TIME(PS) = 425.750 TEMP(K) = 300.99 PRESS = -113.2 Etot = -150797.8788 EKtot = 39583.2302 EPtot = -190381.1091 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 426.000 TEMP(K) = 300.63 PRESS = -89.7 Etot = -150796.0595 EKtot = 39535.9641 EPtot = -190332.0236 BOND = 1420.7596 ANGLE = 3862.9399 DIHED = 5130.1003 1-4 NB = 1782.7803 1-4 EEL = 20959.7394 VDWAALS = 22234.5875 EELEC = -245722.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17076.5649 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 426.000 TEMP(K) = 300.63 PRESS = -89.7 Etot = -150796.0595 EKtot = 39535.9641 EPtot = -190332.0236 BOND = 1420.7596 ANGLE = 3862.9399 DIHED = 5130.1003 1-4 NB = 1782.7803 1-4 EEL = 20959.7394 VDWAALS = 22234.5875 EELEC = -245722.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17076.5649 VIRIAL = 18320.2951 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.3208E-04 ------------------------------------------------------------------------------ NSTEP = 36250 TIME(PS) = 426.250 TEMP(K) = 300.20 PRESS = -102.8 Etot = -150797.0679 EKtot = 39479.5535 EPtot = -190276.6213 BOND = 1 NSTEP = 36500 TIME(PS) = 426.500 TEMP(K) = 300.56 PRESS = -124.1 Etot = -150795.8209 EKtot = 39527.1828 EPtot = -190323.0037 BOND = 1362.6891 ANGLE = 3789.6988 DIHED = 5148.7428 1-4 NB = 1789.2736 1-4 EEL = 20994.0327 VDWAALS = 21875.7639 EELEC = -245283.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16914.2083 VIRIAL = 18633.3225 VOLUME = 641826.0319 NSTEP = 36500 TIME(PS) = 426.500 TEMP(K) = 300.56 PRESS = -124.1 Etot = -150795.8209 EKtot = 39527.1828 EPtot = -190323.0037 BOND = 1362.6891 ANGLE = 3789.6988 DIHED = 5148.7428 1-4 NB = 1789.2736 1-4 EEL = 20994.0327 VDWAALS = 21875.7639 EELEC = -245283.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16914.2083 VIRIAL = 18633.3225 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ NSTEP = 36750 TIME(PS) = 426.750 TEMP(K) = 301.57 PRESS = 185.2 Etot = -150797.1977 EKtot = 39659.4302 EPtot = -190456.6279 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 427.000 TEMP(K) = 301.14 PRESS = 180.0 Etot = -150795.8155 EKtot = 39603.9023 EPtot = -190399.7178 BOND = 1345.8790 ANGLE = 3849.4603 DIHED = 5146.7402 1-4 NB = 1774.3843 1-4 EEL = 21015.1416 VDWAALS = 22442.4530 EELEC = -245973.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16998.6640 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 427.000 TEMP(K) = 301.14 PRESS = 180.0 Etot = -150795.8155 EKtot = 39603.9023 EPtot = -190399.7178 BOND = 1345.8790 ANGLE = 3849.4603 DIHED = 5146.7402 1-4 NB = 1774.3843 1-4 EEL = 21015.1416 VDWAALS = 22442.4530 EELEC = -245973.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16998.6640 VIRIAL = 14504.1584 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ NSTEP = 37250 TIME(PS) = 427.250 TEMP(K) = 299.61 PRESS = 6.2 Etot = -150796.2385 EKtot = 39401.8689 EPtot = -190198.1074 BOND = 1 NSTEP = 37500 TIME(PS) = 427.500 TEMP(K) = 300.11 PRESS = 4.5 Etot = -150795.4757 EKtot = 39468.4110 EPtot = -190263.8868 BOND = 1491.5795 ANGLE = 3853.1633 DIHED = 5122.5341 1-4 NB = 1730.3112 1-4 EEL = 20959.3675 VDWAALS = 22201.5487 EELEC = -245622.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17065.3355 VIRIAL = 17002.3289 VOLUME = 641826.0320 NSTEP = 37500 TIME(PS) = 427.500 TEMP(K) = 300.11 PRESS = 4.5 Etot = -150795.4757 EKtot = 39468.4110 EPtot = -190263.8868 BOND = 1491.5795 ANGLE = 3853.1633 DIHED = 5122.5341 1-4 NB = 1730.3112 1-4 EEL = 20959.3675 VDWAALS = 22201.5487 EELEC = -245622.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17065.3355 VIRIAL = 17002.3289 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ NSTEP = 37750 TIME(PS) = 427.750 TEMP(K) = 299.96 PRESS = -20.7 Etot = -150796.2289 EKtot = 39448.3092 EPtot = -190244.5381 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 428.000 TEMP(K) = 301.02 PRESS = 102.7 Etot = -150795.4526 EKtot = 39587.4118 EPtot = -190382.8644 BOND = 1372.1336 ANGLE = 3766.3691 DIHED = 5151.0272 1-4 NB = 1792.3661 1-4 EEL = 20990.8158 VDWAALS = 22439.2004 EELEC = -245894.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16971.0844 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 428.000 TEMP(K) = 301.02 PRESS = 102.7 Etot = -150795.4526 EKtot = 39587.4118 EPtot = -190382.8644 BOND = 1372.1336 ANGLE = 3766.3691 DIHED = 5151.0272 1-4 NB = 1792.3661 1-4 EEL = 20990.8158 VDWAALS = 22439.2004 EELEC = -245894.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16971.0844 VIRIAL = 15547.8186 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.6148E-04 ------------------------------------------------------------------------------ NSTEP = 38250 TIME(PS) = 428.250 TEMP(K) = 300.42 PRESS = 71.9 Etot = -150794.3278 EKtot = 39508.9730 EPtot = -190303.3008 BOND = 1 NSTEP = 38500 TIME(PS) = 428.500 TEMP(K) = 300.28 PRESS = 153.8 Etot = -150795.5529 EKtot = 39490.2877 EPtot = -190285.8407 BOND = 1438.6328 ANGLE = 3824.7713 DIHED = 5175.3174 1-4 NB = 1777.2967 1-4 EEL = 21007.3913 VDWAALS = 22252.1354 EELEC = -245761.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.0569 VIRIAL = 14810.5682 VOLUME = 641826.0321 NSTEP = 38500 TIME(PS) = 428.500 TEMP(K) = 300.28 PRESS = 153.8 Etot = -150795.5529 EKtot = 39490.2877 EPtot = -190285.8407 BOND = 1438.6328 ANGLE = 3824.7713 DIHED = 5175.3174 1-4 NB = 1777.2967 1-4 EEL = 21007.3913 VDWAALS = 22252.1354 EELEC = -245761.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.0569 VIRIAL = 14810.5682 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.7075E-04 ------------------------------------------------------------------------------ NSTEP = 38750 TIME(PS) = 428.750 TEMP(K) = 301.03 PRESS = 15.6 Etot = -150796.0397 EKtot = 39589.3922 EPtot = -190385.4319 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 429.000 TEMP(K) = 299.06 PRESS = 27.5 Etot = -150795.5476 EKtot = 39329.7415 EPtot = -190125.2891 BOND = 1378.6222 ANGLE = 3917.6146 DIHED = 5126.1187 1-4 NB = 1770.3029 1-4 EEL = 20970.9689 VDWAALS = 22280.2189 EELEC = -245569.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16911.4738 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 429.000 TEMP(K) = 299.06 PRESS = 27.5 Etot = -150795.5476 EKtot = 39329.7415 EPtot = -190125.2891 BOND = 1378.6222 ANGLE = 3917.6146 DIHED = 5126.1187 1-4 NB = 1770.3029 1-4 EEL = 20970.9689 VDWAALS = 22280.2189 EELEC = -245569.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16911.4738 VIRIAL = 16531.0488 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.5252E-04 ------------------------------------------------------------------------------ NSTEP = 39250 TIME(PS) = 429.250 TEMP(K) = 298.66 PRESS = -36.4 Etot = -150796.5155 EKtot = 39277.6609 EPtot = -190074.1764 BOND = 1 NSTEP = 39500 TIME(PS) = 429.500 TEMP(K) = 300.17 PRESS = 118.6 Etot = -150797.3934 EKtot = 39475.1229 EPtot = -190272.5163 BOND = 1407.4024 ANGLE = 3794.5256 DIHED = 5180.1650 1-4 NB = 1776.0049 1-4 EEL = 20947.3992 VDWAALS = 22213.7974 EELEC = -245591.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16743.0909 VIRIAL = 15099.1904 VOLUME = 641826.0323 NSTEP = 39500 TIME(PS) = 429.500 TEMP(K) = 300.17 PRESS = 118.6 Etot = -150797.3934 EKtot = 39475.1229 EPtot = -190272.5163 BOND = 1407.4024 ANGLE = 3794.5256 DIHED = 5180.1650 1-4 NB = 1776.0049 1-4 EEL = 20947.3992 VDWAALS = 22213.7974 EELEC = -245591.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16743.0909 VIRIAL = 15099.1904 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ NSTEP = 39750 TIME(PS) = 429.750 TEMP(K) = 299.30 PRESS = -4.7 Etot = -150798.4710 EKtot = 39361.0371 EPtot = -190159.5082 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 430.000 TEMP(K) = 300.11 PRESS = 159.7 Etot = -150795.9059 EKtot = 39468.2264 EPtot = -190264.1324 BOND = 1349.8604 ANGLE = 3885.2729 DIHED = 5171.3878 1-4 NB = 1758.6330 1-4 EEL = 21008.2581 VDWAALS = 22198.2869 EELEC = -245635.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17046.2933 VIRIAL = 14832.8754 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3477E-04 ------------------------------------------------------------------------------ NSTEP = 40250 TIME(PS) = 430.250 TEMP(K) = 302.06 PRESS = 21.8 Etot = -150798.6012 EKtot = 39724.8791 EPtot = -190523.4803 BOND = 1288.1370 ANGLE = 3830.8563 DIHED = 5162.8272 1-4 NB = 1775.7672 1-4 EEL = 20989.8549 VDWAALS = 22095.1060 EELEC = -245666.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17166.5262 VIRIAL ---------------------------------------------------------------- NSTEP = 40250 TIME(PS) = 430.250 TEMP(K) = 302.06 PRESS = 21.8 Etot = -150798.6012 EKtot = 39724.8791 EPtot = -190523.4803 BOND = 1 NSTEP = 40500 TIME(PS) = 430.500 TEMP(K) = 300.03 PRESS = -89.4 Etot = -150794.3025 EKtot = 39457.2440 EPtot = -190251.5465 BOND = 1357.3883 ANGLE = 3883.9406 DIHED = 5119.5293 1-4 NB = 1730.3126 1-4 EEL = 21003.4056 VDWAALS = 21877.9481 EELEC = -245224.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17001.2069 VIRIAL = 18240.5215 VOLUME = 641826.0324 NSTEP = 40500 TIME(PS) = 430.500 TEMP(K) = 300.03 PRESS = -89.4 Etot = -150794.3025 EKtot = 39457.2440 EPtot = -190251.5465 BOND = 1357.3883 ANGLE = 3883.9406 DIHED = 5119.5293 1-4 NB = 1730.3126 1-4 EEL = 21003.4056 VDWAALS = 21877.9481 EELEC = -245224.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17001.2069 VIRIAL = 18240.5215 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.6801E-04 ------------------------------------------------------------------------------ NSTEP = 40750 TIME(PS) = 430.750 TEMP(K) = 298.33 PRESS = 148.0 Etot = -150794.4217 EKtot = 39234.3518 EPtot = -190028.7734 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 431.000 TEMP(K) = 299.36 PRESS = -14.1 Etot = -150796.1879 EKtot = 39369.7710 EPtot = -190165.9589 BOND = 1363.5037 ANGLE = 3877.2733 DIHED = 5168.0568 1-4 NB = 1750.6355 1-4 EEL = 20963.0744 VDWAALS = 21912.5448 EELEC = -245201.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16971.2242 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 431.000 TEMP(K) = 299.36 PRESS = -14.1 Etot = -150796.1879 EKtot = 39369.7710 EPtot = -190165.9589 BOND = 1363.5037 ANGLE = 3877.2733 DIHED = 5168.0568 1-4 NB = 1750.6355 1-4 EEL = 20963.0744 VDWAALS = 21912.5448 EELEC = -245201.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16971.2242 VIRIAL = 17167.1231 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ NSTEP = 41250 TIME(PS) = 431.250 TEMP(K) = 300.21 PRESS = -39.2 Etot = -150797.1978 EKtot = 39480.8491 EPtot = -190278.0469 BOND = 1 NSTEP = 41500 TIME(PS) = 431.500 TEMP(K) = 301.75 PRESS = 188.6 Etot = -150795.0692 EKtot = 39683.5617 EPtot = -190478.6310 BOND = 1404.8384 ANGLE = 3898.3124 DIHED = 5097.2414 1-4 NB = 1765.2443 1-4 EEL = 20973.4133 VDWAALS = 22462.0292 EELEC = -246079.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17024.8716 VIRIAL = 14411.3931 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.9409E-04 ------------------------------------------------------------------------------ NSTEP = 41750 TIME(PS) = 431.750 TEMP(K) = 300.31 PRESS = -157.1 Etot = -150795.1350 EKtot = 39494.2386 EPtot = -190289.3736 BOND = 1400.5480 ANGLE = 3875.7833 DIHED = 5139.8837 1-4 NB = 1772.3211 1-4 EEL = 21044.1935 VDWAALS = 21907.2240 EELEC = -245429.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ete: 0.9409E-04 ------------------------------------------------------------------------------ NSTEP = 41750 TIME(PS) = 431.750 TEMP(K) = 300.31 PRESS = -157.1 Etot = -150795.1350 EKtot = 39494.2386 EPtot = -190289.3736 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 432.000 TEMP(K) = 299.95 PRESS = -9.1 Etot = -150796.8193 EKtot = 39447.0326 EPtot = -190243.8519 BOND = 1369.1837 ANGLE = 3784.6195 DIHED = 5188.4367 1-4 NB = 1785.2126 1-4 EEL = 20983.7520 VDWAALS = 22296.2383 EELEC = -245651.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16921.5316 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 432.000 TEMP(K) = 299.95 PRESS = -9.1 Etot = -150796.8193 EKtot = 39447.0326 EPtot = -190243.8519 BOND = 1369.1837 ANGLE = 3784.6195 DIHED = 5188.4367 1-4 NB = 1785.2126 1-4 EEL = 20983.7520 VDWAALS = 22296.2383 EELEC = -245651.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16921.5316 VIRIAL = 17047.5888 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.3163E-04 ------------------------------------------------------------------------------ NSTEP = 42250 TIME(PS) = 432.250 TEMP(K) = 301.92 PRESS = 161.3 Etot = -150798.0872 EKtot = 39706.1942 EPtot = -190504.2814 BOND = 1 NSTEP = 42500 TIME(PS) = 432.500 TEMP(K) = 299.23 PRESS = 231.4 Etot = -150797.7226 EKtot = 39352.4223 EPtot = -190150.1449 BOND = 1378.7073 ANGLE = 3811.0883 DIHED = 5173.7515 1-4 NB = 1791.2598 1-4 EEL = 21015.5525 VDWAALS = 22201.0931 EELEC = -245521.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16755.7365 VIRIAL = 13548.3590 VOLUME = 641826.0324 NSTEP = 42500 TIME(PS) = 432.500 TEMP(K) = 299.23 PRESS = 231.4 Etot = -150797.7226 EKtot = 39352.4223 EPtot = -190150.1449 BOND = 1378.7073 ANGLE = 3811.0883 DIHED = 5173.7515 1-4 NB = 1791.2598 1-4 EEL = 21015.5525 VDWAALS = 22201.0931 EELEC = -245521.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16755.7365 VIRIAL = 13548.3590 VOLUME = 641826.0324 Density = 1.0203 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ NSTEP = 42750 TIME(PS) = 432.750 TEMP(K) = 299.24 PRESS = -88.4 Etot = -150797.7505 EKtot = 39353.8643 EPtot = -190151.6148 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 433.000 TEMP(K) = 298.91 PRESS = -153.7 Etot = -150796.3643 EKtot = 39310.1508 EPtot = -190106.5151 BOND = 1377.2981 ANGLE = 3864.0946 DIHED = 5158.3104 1-4 NB = 1784.6999 1-4 EEL = 20946.6370 VDWAALS = 22098.9848 EELEC = -245336.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16839.9693 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 433.000 TEMP(K) = 298.91 PRESS = -153.7 Etot = -150796.3643 EKtot = 39310.1508 EPtot = -190106.5151 BOND = 1377.2981 ANGLE = 3864.0946 DIHED = 5158.3104 1-4 NB = 1784.6999 1-4 EEL = 20946.6370 VDWAALS = 22098.9848 EELEC = -245336.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16839.9693 VIRIAL = 18969.4854 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ NSTEP = 43250 TIME(PS) = 433.250 TEMP(K) = 300.73 PRESS = -103.3 Etot = -150796.9314 EKtot = 39549.8581 EPtot = -190346.7895 BOND = 1 NSTEP = 43500 TIME(PS) = 433.500 TEMP(K) = 300.48 PRESS = -345.7 Etot = -150796.9464 EKtot = 39516.7357 EPtot = -190313.6821 BOND = 1427.1939 ANGLE = 3788.2657 DIHED = 5143.8574 1-4 NB = 1796.2620 1-4 EEL = 21025.1298 VDWAALS = 21580.7610 EELEC = -245075.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17017.6753 VIRIAL = 21807.8598 VOLUME = 641826.0323 NSTEP = 43500 TIME(PS) = 433.500 TEMP(K) = 300.48 PRESS = -345.7 Etot = -150796.9464 EKtot = 39516.7357 EPtot = -190313.6821 BOND = 1427.1939 ANGLE = 3788.2657 DIHED = 5143.8574 1-4 NB = 1796.2620 1-4 EEL = 21025.1298 VDWAALS = 21580.7610 EELEC = -245075.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17017.6753 VIRIAL = 21807.8598 VOLUME = 641826.0323 Density = 1.0203 Ewald error estimate: 0.4194E-05 ------------------------------------------------------------------------------ NSTEP = 43750 TIME(PS) = 433.750 TEMP(K) = 299.25 PRESS = -161.8 Etot = -150795.2259 EKtot = 39354.1562 EPtot = -190149.3821 BOND = 1check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 434.000 TEMP(K) = 300.68 PRESS = -164.7 Etot = -150796.0298 EKtot = 39542.4206 EPtot = -190338.4504 BOND = 1400.9212 ANGLE = 3841.7358 DIHED = 5182.9077 1-4 NB = 1764.1208 1-4 EEL = 20920.6896 VDWAALS = 21992.8778 EELEC = -245441.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16986.0652 VIRIAL = check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 434.000 TEMP(K) = 300.68 PRESS = -164.7 Etot = -150796.0298 EKtot = 39542.4206 EPtot = -190338.4504 BOND = 1400.9212 ANGLE = 3841.7358 DIHED = 5182.9077 1-4 NB = 1764.1208 1-4 EEL = 20920.6896 VDWAALS = 21992.8778 EELEC = -245441.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16986.0652 VIRIAL = 19268.9981 VOLUME = 641826.0322 Density = 1.0203 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ NSTEP = 44250 TIME(PS) = 434.250 TEMP(K) = 301.20 PRESS = -155.1 Etot = -150796.7551 EKtot = 39610.8958 EPtot = -190407.6509 BOND = 1 NSTEP = 44500 TIME(PS) = 434.500 TEMP(K) = 300.37 PRESS = -196.5 Etot = -150797.7537 EKtot = 39502.2520 EPtot = -190300.0057 BOND = 1364.2509 ANGLE = 3863.1367 DIHED = 5167.1424 1-4 NB = 1791.0813 1-4 EEL = 21007.6866 VDWAALS = 21913.6355 EELEC = -245406.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16908.5397 VIRIAL = 19631.9186 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ NSTEP = 44750 TIME(PS) = 434.750 TEMP(K) = 300.17 PRESS = -84.8 Etot = -150796.1185 EKtot = 39475.6882 EPtot = -190271.8067 BOND = 1421.8013 ANGLE = 3885.2991 DIHED = 5131.2268 1-4 NB = 1749.0101 1-4 EEL = 20997.8322 VDWAALS = 22069.7089 EELEC = -245526.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.5045 VIRIAL = 18138.4173 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 435.000 TEMP(K) = 300.05 PRESS = 240.7 Etot = -150797.2779 EKtot = 39459.5133 EPtot = -190256.7912 BOND = 1336.1067 ANGLE = 3899.6452 DIHED = 5128.7459 1-4 NB = 1795.0476 1-4 EEL = 21027.9929 VDWAALS = 22254.5657 EELEC = -245698.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16822.9640 VIRIAL = 13487.2231 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.7667E-04 ------------------------------------------------------------------------------ NSTEP = 45250 TIME(PS) = 435.250 TEMP(K) = 299.41 PRESS = -275.8 Etot = -150797.2074 EKtot = 39375.8699 EPtot = -190173.0773 BOND = 1358.8145 ANGLE = 3878.7252 DIHED = 5147.5559 1-4 NB = 1780.2226 1-4 EEL = 20980.3881 VDWAALS = 21892.2822 EELEC = -245211.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16947.5775 VIRIAL = 20768.8908 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 435.500 TEMP(K) = 298.93 PRESS = -105.2 Etot = -150796.5269 EKtot = 39312.6254 EPtot = -190109.1522 BOND = 1365.8378 ANGLE = 3929.9350 DIHED = 5159.1619 1-4 NB = 1785.7714 1-4 EEL = 20908.9409 VDWAALS = 21994.0274 EELEC = -245252.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16948.6308 VIRIAL = 18405.8201 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.7765E-05 ------------------------------------------------------------------------------ NSTEP = 45750 TIME(PS) = 435.750 TEMP(K) = 298.28 PRESS = 215.7 Etot = -150795.3492 EKtot = 39227.2934 EPtot = -190022.6426 BOND = 1422.9585 ANGLE = 3903.2767 DIHED = 5183.4732 1-4 NB = 1766.1033 1-4 EEL = 20954.3243 VDWAALS = 22179.8677 EELEC = -245432.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16964.2747 VIRIAL = 13975.7593 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.3916E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 436.000 TEMP(K) = 300.19 PRESS = 135.4 Etot = -150796.2020 EKtot = 39479.0409 EPtot = -190275.2429 BOND = 1379.2155 ANGLE = 3843.9133 DIHED = 5168.3966 1-4 NB = 1776.9570 1-4 EEL = 20956.7883 VDWAALS = 22170.1250 EELEC = -245570.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16936.2683 VIRIAL = 15060.0250 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.7300E-04 ------------------------------------------------------------------------------ NSTEP = 46250 TIME(PS) = 436.250 TEMP(K) = 299.33 PRESS = 141.3 Etot = -150793.6899 EKtot = 39365.8715 EPtot = -190159.5614 BOND = 1369.8614 ANGLE = 3856.1747 DIHED = 5129.3447 1-4 NB = 1753.2214 1-4 EEL = 20947.0856 VDWAALS = 22267.2522 EELEC = -245482.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17023.5497 VIRIAL = 15065.0974 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.1050E-03 --------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46500 TIME(PS) = 436.500 TEMP(K) = 299.88 PRESS = -97.5 Etot = -150795.5432 EKtot = 39438.2097 EPtot = -190233.7528 BOND = 1408.4299 ANGLE = 3749.8379 DIHED = 5150.4178 1-4 NB = 1788.3968 1-4 EEL = 21015.5014 VDWAALS = 22051.4025 EELEC = -245397.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16849.2414 VIRIAL = 18200.8225 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.1021E-03 ------------------------------------------------------------------------------ NSTEP = 46750 TIME(PS) = 436.750 TEMP(K) = 298.38 PRESS = -30.6 Etot = -150795.3130 EKtot = 39240.0046 EPtot = -190035.3175 BOND = 1387.4399 ANGLE = 3852.6653 DIHED = 5218.2349 1-4 NB = 1755.4540 1-4 EEL = 20892.9743 VDWAALS = 22044.8143 EELEC = -245186.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16787.3990 VIRIAL = 17210.8720 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.4422E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 437.000 TEMP(K) = 297.85 PRESS = -9.3 Etot = -150795.4076 EKtot = 39170.2918 EPtot = -189965.6994 BOND = 1379.9033 ANGLE = 3914.6074 DIHED = 5169.8992 1-4 NB = 1763.3741 1-4 EEL = 20938.0467 VDWAALS = 22005.7681 EELEC = -245137.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16773.0132 VIRIAL = 16902.5824 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ NSTEP = 47250 TIME(PS) = 437.250 TEMP(K) = 299.52 PRESS = 29.1 Etot = -150796.4145 EKtot = 39390.3021 EPtot = -190186.7166 BOND = 1330.1193 ANGLE = 3877.2715 DIHED = 5135.1341 1-4 NB = 1767.1169 1-4 EEL = 21040.4713 VDWAALS = 22003.0533 EELEC = -245339.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16893.9684 VIRIAL = 16491.1845 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.3907E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47500 TIME(PS) = 437.500 TEMP(K) = 300.19 PRESS = -43.4 Etot = -150796.9700 EKtot = 39478.4313 EPtot = -190275.4014 BOND = 1403.1903 ANGLE = 3797.3147 DIHED = 5178.4011 1-4 NB = 1801.5280 1-4 EEL = 21017.0271 VDWAALS = 22237.5055 EELEC = -245710.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17034.5154 VIRIAL = 17636.1776 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ NSTEP = 47750 TIME(PS) = 437.750 TEMP(K) = 299.78 PRESS = 65.5 Etot = -150796.5420 EKtot = 39424.2109 EPtot = -190220.7528 BOND = 1373.5773 ANGLE = 3917.2427 DIHED = 5122.6039 1-4 NB = 1776.7723 1-4 EEL = 20954.7116 VDWAALS = 22028.0483 EELEC = -245393.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16883.1908 VIRIAL = 15975.4429 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.4709E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 438.000 TEMP(K) = 300.55 PRESS = -169.8 Etot = -150796.6023 EKtot = 39525.4053 EPtot = -190322.0075 BOND = 1371.1518 ANGLE = 3875.6192 DIHED = 5161.5600 1-4 NB = 1763.3219 1-4 EEL = 21004.4619 VDWAALS = 22071.2515 EELEC = -245569.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16785.9026 VIRIAL = 19139.5523 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.3634E-04 ------------------------------------------------------------------------------ NSTEP = 48250 TIME(PS) = 438.250 TEMP(K) = 301.95 PRESS = -4.7 Etot = -150798.0493 EKtot = 39709.7591 EPtot = -190507.8085 BOND = 1364.1808 ANGLE = 3836.4632 DIHED = 5119.1007 1-4 NB = 1753.2708 1-4 EEL = 20921.2202 VDWAALS = 21711.7434 EELEC = -245213.7876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16931.5598 VIRIAL = 16996.1192 VOLUME = 641826.0321 Density = 1.0203 Ewald error estimate: 0.6835E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48500 TIME(PS) = 438.500 TEMP(K) = 299.76 PRESS = -163.9 Etot = -150794.5690 EKtot = 39421.8921 EPtot = -190216.4611 BOND = 1391.1836 ANGLE = 3859.4759 DIHED = 5158.5735 1-4 NB = 1753.1362 1-4 EEL = 21022.1160 VDWAALS = 21789.3741 EELEC = -245190.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16906.8130 VIRIAL = 19178.4412 VOLUME = 641826.0320 Density = 1.0203 Ewald error estimate: 0.6386E-04 ------------------------------------------------------------------------------ NSTEP = 48750 TIME(PS) = 438.750 TEMP(K) = 300.22 PRESS = -125.3 Etot = -150795.1033 EKtot = 39482.7555 EPtot = -190277.8588 BOND = 1383.3741 ANGLE = 3820.2233 DIHED = 5164.3748 1-4 NB = 1788.7018 1-4 EEL = 20964.8764 VDWAALS = 21934.5517 EELEC = -245333.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16830.9807 VIRIAL = 18567.5713 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.8102E-05 --------------------check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 439.000 TEMP(K) = 298.55 PRESS = -89.0 Etot = -150793.7758 EKtot = 39262.8527 EPtot = -190056.6285 BOND = 1405.6937 ANGLE = 3826.9681 DIHED = 5138.6241 1-4 NB = 1764.4994 1-4 EEL = 21011.6149 VDWAALS = 22001.4348 EELEC = -245205.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16748.2295 VIRIAL = 17981.4286 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.9900E-04 ------------------------------------------------------------------------------ NSTEP = 49250 TIME(PS) = 439.250 TEMP(K) = 299.09 PRESS = 128.6 Etot = -150794.6591 EKtot = 39334.0617 EPtot = -190128.7208 BOND = 1373.9714 ANGLE = 3852.0120 DIHED = 5186.0399 1-4 NB = 1734.9199 1-4 EEL = 20911.6439 VDWAALS = 22326.1492 EELEC = -245513.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16839.4050 VIRIAL = 15056.8787 VOLUME = 641826.0319 Density = 1.0203 Ewald error estimate: 0.3955E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49500 TIME(PS) = 439.500 TEMP(K) = 300.70 PRESS = -86.9 Etot = -150795.0706 EKtot = 39545.2293 EPtot = -190340.2999 BOND = 1392.2922 ANGLE = 3800.0111 DIHED = 5153.6225 1-4 NB = 1761.7020 1-4 EEL = 20973.7915 VDWAALS = 22288.4504 EELEC = -245710.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16924.3342 VIRIAL = 18128.1482 VOLUME = 641826.0318 Density = 1.0203 Ewald error estimate: 0.1876E-04 ------------------------------------------------------------------------------ NSTEP = 49750 TIME(PS) = 439.750 TEMP(K) = 300.27 PRESS = -114.8 Etot = -150794.8533 EKtot = 39489.3659 EPtot = -190284.2192 BOND = 1411.6640 ANGLE = 3826.0402 DIHED = 5161.0879 1-4 NB = 1761.9961 1-4 EEL = 20947.8079 VDWAALS = 21978.2426 EELEC = -245371.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16900.5141 VIRIAL = 18491.9364 VOLUME = 641826.0318 Density = 1.0203 Ewald error estimate: 0.3688E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 440.000 TEMP(K) = 300.45 PRESS = -47.8 Etot = -150793.6859 EKtot = 39512.2228 EPtot = -190305.9087 BOND = 1384.5718 ANGLE = 3821.0595 DIHED = 5174.2168 1-4 NB = 1764.6177 1-4 EEL = 20962.8524 VDWAALS = 22160.3913 EELEC = -245573.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16949.1224 VIRIAL = 17611.5234 VOLUME = 641826.0318 Density = 1.0203 Ewald error estimate: 0.1103E-03 ------------------------------------------------------------------------------ NSTEP = 50250 TIME(PS) = 440.250 TEMP(K) = 298.94 PRESS = -165.6 Etot = -150795.3790 EKtot = 39314.0260 EPtot = -190109.4050 BOND = 1451.2939 ANGLE = 3853.7624 DIHED = 5169.7605 1-4 NB = 1768.1467 1-4 EEL = 20962.5038 VDWAALS = 21922.3355 EELEC = -245237.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16818.0492 VIRIAL = 19112.3383 VOLUME = 641826.0317 Density = 1.0203 Ewald error estimate: 0.1286E-04 -------------------- NSTEP = 50500 TIME(PS) = 440.500 TEMP(K) = 301 NSTEP = 50500 TIME(PS) = 440.500 TEMP(K) = 301.19 PRESS = 79.2 Etot = -150795.7880 EKtot = 39609.9539 EPtot = -190405.7419 BOND = 1374.6573 ANGLE = 3834.0385 DIHED = 5144.2488 1-4 NB = 1744.8936 1-4 EEL = 20973.3807 VDWAALS = 22170.1607 EELEC = -245647.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16931.7271 VIRIAL = 15834.7470 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.6315E-04 ------------------------------------------------------------------------------ NSTEP = 50750 TIME(PS) = 440.750 TEMP(K) = 298.56 PRESS = 13.2 Etot = -150796.0158 EKtot = 39264.4323 EPtot = -190060.4481 BOND = 1377.1809 ANGLE = 3841.3297 DIHED = 5136.4623 1-4 NB = 1750.2331 1-4 EEL = 21050.2894 VDWAALS = 21978.0046 EELEC = -245193.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16782.2252 VIRIAL = 16599.9933 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.3933E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 441.000 TEMP(K) = 298.83 PRESS = -166.7 Etot = -150796.6435 EKtot = 39299.7424 EPtot = -190096.3859 BOND = 1358.4421 ANGLE = 3879.7046 DIHED = 5183.8378 1-4 NB = 1767.4299 1-4 EEL = 20964.6052 VDWAALS = 21407.3367 EELEC = -244657.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16799.1803 VIRIAL = 19109.4356 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ NSTEP = 51250 TIME(PS) = 441.250 TEMP(K) = 301.20 PRESS = -8.3 Etot = -150796.3246 EKtot = 39611.3063 EPtot = -190407.6310 BOND = 1350.8310 ANGLE = 3790.8142 DIHED = 5176.7927 1-4 NB = 1815.1431 1-4 EEL = 20986.5409 VDWAALS = 22164.4886 EELEC = -245692.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17006.3190 VIRIAL = 17121.4407 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.5378E-04 --------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51500 TIME(PS) = 441.500 TEMP(K) = 301.26 PRESS = -53.2 Etot = -150796.7868 EKtot = 39619.1110 EPtot = -190415.8977 BOND = 1361.4588 ANGLE = 3823.9924 DIHED = 5173.4054 1-4 NB = 1797.8794 1-4 EEL = 20996.6772 VDWAALS = 22012.6702 EELEC = -245581.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17134.7143 VIRIAL = 17872.4879 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.6319E-04 ------------------------------------------------------------------------------ NSTEP = 51750 TIME(PS) = 441.750 TEMP(K) = 300.36 PRESS = 74.3 Etot = -150797.2529 EKtot = 39501.0759 EPtot = -190298.3288 BOND = 1364.2670 ANGLE = 3817.8540 DIHED = 5158.8869 1-4 NB = 1745.7882 1-4 EEL = 20964.8793 VDWAALS = 22135.8013 EELEC = -245485.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16926.5698 VIRIAL = 15896.6579 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 442.000 TEMP(K) = 299.90 PRESS = 12.8 Etot = -150795.6228 EKtot = 39440.1745 EPtot = -190235.7972 BOND = 1377.9013 ANGLE = 3817.8846 DIHED = 5123.5211 1-4 NB = 1790.7833 1-4 EEL = 20999.5723 VDWAALS = 21981.5490 EELEC = -245327.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16973.4605 VIRIAL = 16795.8136 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 442.000 TEMP(K) = 299.90 PRESS = 12.8 Etot = -150795.6228 EKtot = 39440.1745 EPtot = -190235.7972 BOND = 1377.9013 ANGLE = 3817.8846 DIHED = 5123.5211 1-4 NB = 1790.7833 1-4 EEL = 20999.5723 VDWAALS = 21981.5490 EELEC = -245327.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16973.4605 VIRIAL = 16795.8136 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.6121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52500 TIME(PS) = 442.500 TEMP(K) = 299.07 PRESS = 20.4 Etot = -150793.5339 EKtot = 39330.4821 EPtot = -190124.0159 BOND = 1395.9580 ANGLE = 3902.8419 DIHED = 5186.1565 1-4 NB = 1758.6121 1-4 EEL = 21005.9168 VDWAALS = 22397.2432 EELEC = -245770.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17015.8259 VIRIAL = 16732.5818 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1043E-03 ------------------- NSTEP = 52500 TIME(PS) = 442.500 TEMP(K) = 299.07 PRESS = 20.4 Etot = -150793.5339 EKtot = 39330.4821 EPtot = -190124.0159 BOND = 1395.9580 ANGLE = 3902.8419 DIHED = 5186.1565 1-4 NB = 1758.6121 1-4 EEL = 21005.9168 VDWAALS = 22397.2432 EELEC = -245770.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17015.8259 VIRIAL = 16732.5818 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1043E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 443.000 TEMP(K) = 300.25 PRESS = 186.6 Etot = -150796.1662 EKtot = 39486.0292 EPtot = -190282.1954 BOND = 1385.9939 ANGLE = 3910.8826 DIHED = 5115.6225 1-4 NB = 1769.1797 1-4 EEL = 20924.0330 VDWAALS = 22088.5775 EELEC = -245476.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16800.1091 VIRIAL = 14214.5811 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 443.000 TEMP(K) = 300.25 PRESS = 186.6 Etot = -150796.1662 EKtot = 39486.0292 EPtot = -190282.1954 BOND = 1385.9939 ANGLE = 3910.8826 DIHED = 5115.6225 1-4 NB = 1769.1797 1-4 EEL = 20924.0330 VDWAALS = 22088.5775 EELEC = -245476.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16800.1091 VIRIAL = 14214.5811 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53500 TIME(PS) = 443.500 TEMP(K) = 299.37 PRESS = 180.6 Etot = -150796.5124 EKtot = 39370.4411 EPtot = -190166.9534 BOND = 1403.1250 ANGLE = 3910.6931 DIHED = 5151.7335 1-4 NB = 1788.9406 1-4 EEL = 20972.9303 VDWAALS = 22470.5888 EELEC = -245864.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16797.9972 VIRIAL = 14295.4571 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.1083E-04 ------------------- NSTEP = 53500 TIME(PS) = 443.500 TEMP(K) = 299.37 PRESS = 180.6 Etot = -150796.5124 EKtot = 39370.4411 EPtot = -190166.9534 BOND = 1403.1250 ANGLE = 3910.6931 DIHED = 5151.7335 1-4 NB = 1788.9406 1-4 EEL = 20972.9303 VDWAALS = 22470.5888 EELEC = -245864.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16797.9972 VIRIAL = 14295.4571 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 444.000 TEMP(K) = 299.96 PRESS = -116.1 Etot = -150794.0290 EKtot = 39448.5130 EPtot = -190242.5420 BOND = 1429.9670 ANGLE = 3882.8475 DIHED = 5147.3720 1-4 NB = 1785.1911 1-4 EEL = 20999.1570 VDWAALS = 22190.5202 EELEC = -245677.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16931.9386 VIRIAL = 18541.3212 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 444.000 TEMP(K) = 299.96 PRESS = -116.1 Etot = -150794.0290 EKtot = 39448.5130 EPtot = -190242.5420 BOND = 1429.9670 ANGLE = 3882.8475 DIHED = 5147.3720 1-4 NB = 1785.1911 1-4 EEL = 20999.1570 VDWAALS = 22190.5202 EELEC = -245677.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16931.9386 VIRIAL = 18541.3212 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1578E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54500 TIME(PS) = 444.500 TEMP(K) = 298.74 PRESS = 78.7 Etot = -150796.5659 EKtot = 39287.7068 EPtot = -190084.2727 BOND = 1395.1303 ANGLE = 3954.5355 DIHED = 5156.7192 1-4 NB = 1755.4914 1-4 EEL = 21016.0594 VDWAALS = 22257.0319 EELEC = -245619.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16855.0897 VIRIAL = 15763.9499 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.1315E-04 ------------------- NSTEP = 54500 TIME(PS) = 444.500 TEMP(K) = 298.74 PRESS = 78.7 Etot = -150796.5659 EKtot = 39287.7068 EPtot = -190084.2727 BOND = 1395.1303 ANGLE = 3954.5355 DIHED = 5156.7192 1-4 NB = 1755.4914 1-4 EEL = 21016.0594 VDWAALS = 22257.0319 EELEC = -245619.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16855.0897 VIRIAL = 15763.9499 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ NSTEP = 54750 TIME(PS) = 444.750 TEMP(K) = 301.check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 445.000 TEMP(K) = 300.91 PRESS = 133.6 Etot = -150797.7433 EKtot = 39573.1475 EPtot = -190370.8908 BOND = 1418.1208 ANGLE = 3780.8633 DIHED = 5205.0507 1-4 NB = 1774.0657 1-4 EEL = 21038.1105 VDWAALS = 22500.7390 EELEC = -246087.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16835.6711 VIRIAL = 14984.1852 VOLUME = 641826.0317 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 445.000 TEMP(K) = 300.91 PRESS = 133.6 Etot = -150797.7433 EKtot = 39573.1475 EPtot = -190370.8908 BOND = 1418.1208 ANGLE = 3780.8633 DIHED = 5205.0507 1-4 NB = 1774.0657 1-4 EEL = 21038.1105 VDWAALS = 22500.7390 EELEC = -246087.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16835.6711 VIRIAL = 14984.1852 VOLUME = 641826.0317 Density = 1.0203 Ewald error estimate: 0.3223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55500 TIME(PS) = 445.500 TEMP(K) = 299.49 PRESS = 81.7 Etot = -150794.5350 EKtot = 39386.1088 EPtot = -190180.6438 BOND = 1348.0563 ANGLE = 3859.0074 DIHED = 5184.8071 1-4 NB = 1800.9716 1-4 EEL = 21007.2340 VDWAALS = 22224.2478 EELEC = -245604.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16839.9684 VIRIAL = 15708.0971 VOLUME = 641826.0317 Density = 1.0203 Ewald error estimate: 0.1299E-03 ------------------- NSTEP = 55500 TIME(PS) = 445.500 TEMP(K) = 299.49 PRESS = 81.7 Etot = -150794.5350 EKtot = 39386.1088 EPtot = -190180.6438 BOND = 1348.0563 ANGLE = 3859.0074 DIHED = 5184.8071 1-4 NB = 1800.9716 1-4 EEL = 21007.2340 VDWAALS = 22224.2478 EELEC = -245604.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16839.9684 VIRIAL = 15708.0971 VOLUME = 641826.0317 Density = 1.0203 Ewald error estimate: 0.1299E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 446.000 TEMP(K) = 300.68 PRESS = 60.2 Etot = -150795.9774 EKtot = 39542.8134 EPtot = -190338.7908 BOND = 1400.6309 ANGLE = 3917.7914 DIHED = 5157.7323 1-4 NB = 1772.2251 1-4 EEL = 20933.5117 VDWAALS = 22121.2264 EELEC = -245641.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16983.9691 VIRIAL = 16149.1940 VOLUME = 641826.0317 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 446.000 TEMP(K) = 300.68 PRESS = 60.2 Etot = -150795.9774 EKtot = 39542.8134 EPtot = -190338.7908 BOND = 1400.6309 ANGLE = 3917.7914 DIHED = 5157.7323 1-4 NB = 1772.2251 1-4 EEL = 20933.5117 VDWAALS = 22121.2264 EELEC = -245641.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16983.9691 VIRIAL = 16149.1940 VOLUME = 641826.0317 Density = 1.0203 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56500 TIME(PS) = 446.500 TEMP(K) = 300.31 PRESS = -126.8 Etot = -150797.0177 EKtot = 39494.2040 EPtot = -190291.2218 BOND = 1386.8911 ANGLE = 3839.9754 DIHED = 5171.9696 1-4 NB = 1786.4349 1-4 EEL = 21002.0484 VDWAALS = 21978.3884 EELEC = -245456.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16959.2999 VIRIAL = 18716.4418 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.2307E-04 ------------------- NSTEP = 56500 TIME(PS) = 446.500 TEMP(K) = 300.31 PRESS = -126.8 Etot = -150797.0177 EKtot = 39494.2040 EPtot = -190291.2218 BOND = 1386.8911 ANGLE = 3839.9754 DIHED = 5171.9696 1-4 NB = 1786.4349 1-4 EEL = 21002.0484 VDWAALS = 21978.3884 EELEC = -245456.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16959.2999 VIRIAL = 18716.4418 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 447.000 TEMP(K) = 301.90 PRESS = -61.8 Etot = -150795.9410 EKtot = 39702.9131 EPtot = -190498.8542 BOND = 1354.5882 ANGLE = 3872.2076 DIHED = 5162.4704 1-4 NB = 1805.6412 1-4 EEL = 20998.7292 VDWAALS = 22343.7661 EELEC = -246036.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17007.1879 VIRIAL = 17864.2868 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 447.000 TEMP(K) = 301.90 PRESS = -61.8 Etot = -150795.9410 EKtot = 39702.9131 EPtot = -190498.8542 BOND = 1354.5882 ANGLE = 3872.2076 DIHED = 5162.4704 1-4 NB = 1805.6412 1-4 EEL = 20998.7292 VDWAALS = 22343.7661 EELEC = -246036.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17007.1879 VIRIAL = 17864.2868 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1570E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57500 TIME(PS) = 447.500 TEMP(K) = 300.63 PRESS = 22.0 Etot = -150797.0015 EKtot = 39535.8997 EPtot = -190332.9012 BOND = 1397.3130 ANGLE = 3891.1933 DIHED = 5158.8689 1-4 NB = 1769.5745 1-4 EEL = 20999.0444 VDWAALS = 21976.2671 EELEC = -245525.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17091.5905 VIRIAL = 16786.2232 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.4115E-05 ------------------- NSTEP = 57500 TIME(PS) = 447.500 TEMP(K) = 300.63 PRESS = 22.0 Etot = -150797.0015 EKtot = 39535.8997 EPtot = -190332.9012 BOND = 1397.3130 ANGLE = 3891.1933 DIHED = 5158.8689 1-4 NB = 1769.5745 1-4 EEL = 20999.0444 VDWAALS = 21976.2671 EELEC = -245525.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17091.5905 VIRIAL = 16786.2232 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.4115E-05 ------------------------------------------------------------------------------ NSTEP = 57750 TIME(PS) = 447.750 TEMP(K) = 298.check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 448.000 TEMP(K) = 299.78 PRESS = -72.4 Etot = -150797.8870 EKtot = 39425.1288 EPtot = -190223.0157 BOND = 1392.7282 ANGLE = 3892.9572 DIHED = 5197.9442 1-4 NB = 1769.2601 1-4 EEL = 21047.4626 VDWAALS = 22086.4242 EELEC = -245609.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.4413 VIRIAL = 17966.4593 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 448.000 TEMP(K) = 299.78 PRESS = -72.4 Etot = -150797.8870 EKtot = 39425.1288 EPtot = -190223.0157 BOND = 1392.7282 ANGLE = 3892.9572 DIHED = 5197.9442 1-4 NB = 1769.2601 1-4 EEL = 21047.4626 VDWAALS = 22086.4242 EELEC = -245609.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.4413 VIRIAL = 17966.4593 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58500 TIME(PS) = 448.500 TEMP(K) = 298.35 PRESS = 146.3 Etot = -150794.8709 EKtot = 39235.8977 EPtot = -190030.7686 BOND = 1342.2082 ANGLE = 3885.1313 DIHED = 5153.1091 1-4 NB = 1767.0142 1-4 EEL = 20997.0347 VDWAALS = 22306.9673 EELEC = -245482.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16841.9503 VIRIAL = 14814.1513 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1609E-03 ------------------- NSTEP = 58500 TIME(PS) = 448.500 TEMP(K) = 298.35 PRESS = 146.3 Etot = -150794.8709 EKtot = 39235.8977 EPtot = -190030.7686 BOND = 1342.2082 ANGLE = 3885.1313 DIHED = 5153.1091 1-4 NB = 1767.0142 1-4 EEL = 20997.0347 VDWAALS = 22306.9673 EELEC = -245482.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16841.9503 VIRIAL = 14814.1513 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1609E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 449.000 TEMP(K) = 300.68 PRESS = -104.0 Etot = -150799.1622 EKtot = 39543.3427 EPtot = -190342.5050 BOND = 1363.4016 ANGLE = 3853.3962 DIHED = 5194.8915 1-4 NB = 1811.4880 1-4 EEL = 21031.5748 VDWAALS = 21841.5961 EELEC = -245438.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17076.0300 VIRIAL = 18517.8227 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 449.000 TEMP(K) = 300.68 PRESS = -104.0 Etot = -150799.1622 EKtot = 39543.3427 EPtot = -190342.5050 BOND = 1363.4016 ANGLE = 3853.3962 DIHED = 5194.8915 1-4 NB = 1811.4880 1-4 EEL = 21031.5748 VDWAALS = 21841.5961 EELEC = -245438.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17076.0300 VIRIAL = 18517.8227 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.9487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59500 TIME(PS) = 449.500 TEMP(K) = 300.74 PRESS = 100.7 Etot = -150795.7173 EKtot = 39551.0842 EPtot = -190346.8015 BOND = 1389.7015 ANGLE = 3821.1777 DIHED = 5148.4597 1-4 NB = 1759.3027 1-4 EEL = 20984.1662 VDWAALS = 22359.0118 EELEC = -245808.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16882.6223 VIRIAL = 15487.0628 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.1397E-03 ------------------- NSTEP = 59500 TIME(PS) = 449.500 TEMP(K) = 300.74 PRESS = 100.7 Etot = -150795.7173 EKtot = 39551.0842 EPtot = -190346.8015 BOND = 1389.7015 ANGLE = 3821.1777 DIHED = 5148.4597 1-4 NB = 1759.3027 1-4 EEL = 20984.1662 VDWAALS = 22359.0118 EELEC = -245808.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16882.6223 VIRIAL = 15487.0628 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.1397E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 450.000 TEMP(K) = 301.51 PRESS = 50.0 Etot = -150795.0700 EKtot = 39651.6193 EPtot = -190446.6893 BOND = 1357.4031 ANGLE = 3866.0684 DIHED = 5117.9443 1-4 NB = 1771.8012 1-4 EEL = 21015.9544 VDWAALS = 22194.4452 EELEC = -245770.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16964.1790 VIRIAL = 16271.6976 VOLUME = 641826.0314 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 450.000 TEMP(K) = 301.51 PRESS = 50.0 Etot = -150795.0700 EKtot = 39651.6193 EPtot = -190446.6893 BOND = 1357.4031 ANGLE = 3866.0684 DIHED = 5117.9443 1-4 NB = 1771.8012 1-4 EEL = 21015.9544 VDWAALS = 22194.4452 EELEC = -245770.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16964.1790 VIRIAL = 16271.6976 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.7600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60500 TIME(PS) = 450.500 TEMP(K) = 301.07 PRESS = 124.5 Etot = -150795.4222 EKtot = 39594.3643 EPtot = -190389.7864 BOND = 1361.6106 ANGLE = 3877.8989 DIHED = 5189.3695 1-4 NB = 1751.4756 1-4 EEL = 20996.8000 VDWAALS = 22424.7266 EELEC = -245991.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17048.3975 VIRIAL = 15323.7036 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.6033E-04 ------------------- NSTEP = 60500 TIME(PS) = 450.500 TEMP(K) = 301.07 PRESS = 124.5 Etot = -150795.4222 EKtot = 39594.3643 EPtot = -190389.7864 BOND = 1361.6106 ANGLE = 3877.8989 DIHED = 5189.3695 1-4 NB = 1751.4756 1-4 EEL = 20996.8000 VDWAALS = 22424.7266 EELEC = -245991.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17048.3975 VIRIAL = 15323.7036 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.6033E-04 ------------------------------------------------------------------------------ NSTEP = 60750 TIME(PS) = 450.750 TEMP(K) = 298.check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 451.000 TEMP(K) = 301.50 PRESS = 32.5 Etot = -150796.7328 EKtot = 39650.2503 EPtot = -190446.9831 BOND = 1407.8372 ANGLE = 3830.7251 DIHED = 5189.9207 1-4 NB = 1739.8614 1-4 EEL = 20960.5117 VDWAALS = 22159.2843 EELEC = -245735.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17009.1070 VIRIAL = 16559.3661 VOLUME = 641826.0314 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 451.000 TEMP(K) = 301.50 PRESS = 32.5 Etot = -150796.7328 EKtot = 39650.2503 EPtot = -190446.9831 BOND = 1407.8372 ANGLE = 3830.7251 DIHED = 5189.9207 1-4 NB = 1739.8614 1-4 EEL = 20960.5117 VDWAALS = 22159.2843 EELEC = -245735.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17009.1070 VIRIAL = 16559.3661 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.9751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61500 TIME(PS) = 451.500 TEMP(K) = 300.53 PRESS = -107.1 Etot = -150797.2339 EKtot = 39523.6038 EPtot = -190320.8378 BOND = 1364.4185 ANGLE = 3845.3424 DIHED = 5175.3232 1-4 NB = 1794.3636 1-4 EEL = 21000.1213 VDWAALS = 22160.5902 EELEC = -245660.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16944.1783 VIRIAL = 18428.3211 VOLUME = 641826.0313 Density = 1.0203 Ewald error estimate: 0.3576E-04 ------------------- NSTEP = 61500 TIME(PS) = 451.500 TEMP(K) = 300.53 PRESS = -107.1 Etot = -150797.2339 EKtot = 39523.6038 EPtot = -190320.8378 BOND = 1364.4185 ANGLE = 3845.3424 DIHED = 5175.3232 1-4 NB = 1794.3636 1-4 EEL = 21000.1213 VDWAALS = 22160.5902 EELEC = -245660.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16944.1783 VIRIAL = 18428.3211 VOLUME = 641826.0313 Density = 1.0203 Ewald error estimate: 0.3576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 452.000 TEMP(K) = 300.86 PRESS = -60.7 Etot = -150795.1899 EKtot = 39566.2070 EPtot = -190361.3969 BOND = 1342.3392 ANGLE = 3854.8404 DIHED = 5192.3037 1-4 NB = 1805.1969 1-4 EEL = 21048.7390 VDWAALS = 22050.0471 EELEC = -245654.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16936.2395 VIRIAL = 17776.7979 VOLUME = 641826.0314 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 452.000 TEMP(K) = 300.86 PRESS = -60.7 Etot = -150795.1899 EKtot = 39566.2070 EPtot = -190361.3969 BOND = 1342.3392 ANGLE = 3854.8404 DIHED = 5192.3037 1-4 NB = 1805.1969 1-4 EEL = 21048.7390 VDWAALS = 22050.0471 EELEC = -245654.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16936.2395 VIRIAL = 17776.7979 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.6883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62500 TIME(PS) = 452.500 TEMP(K) = 302.09 PRESS = 49.1 Etot = -150797.3965 EKtot = 39728.8461 EPtot = -190526.2426 BOND = 1357.0413 ANGLE = 3867.1203 DIHED = 5198.0956 1-4 NB = 1776.8085 1-4 EEL = 21021.7857 VDWAALS = 22211.0463 EELEC = -245958.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17125.9210 VIRIAL = 16445.2173 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1718E-04 ------------------- NSTEP = 62500 TIME(PS) = 452.500 TEMP(K) = 302.09 PRESS = 49.1 Etot = -150797.3965 EKtot = 39728.8461 EPtot = -190526.2426 BOND = 1357.0413 ANGLE = 3867.1203 DIHED = 5198.0956 1-4 NB = 1776.8085 1-4 EEL = 21021.7857 VDWAALS = 22211.0463 EELEC = -245958.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17125.9210 VIRIAL = 16445.2173 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 453.000 TEMP(K) = 301.57 PRESS = 119.2 Etot = -150795.9945 EKtot = 39660.0313 EPtot = -190456.0258 BOND = 1409.7180 ANGLE = 3821.5200 DIHED = 5174.3171 1-4 NB = 1796.9969 1-4 EEL = 20990.6714 VDWAALS = 22451.9886 EELEC = -246101.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17028.1373 VIRIAL = 15376.6277 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 453.000 TEMP(K) = 301.57 PRESS = 119.2 Etot = -150795.9945 EKtot = 39660.0313 EPtot = -190456.0258 BOND = 1409.7180 ANGLE = 3821.5200 DIHED = 5174.3171 1-4 NB = 1796.9969 1-4 EEL = 20990.6714 VDWAALS = 22451.9886 EELEC = -246101.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17028.1373 VIRIAL = 15376.6277 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.6110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63500 TIME(PS) = 453.500 TEMP(K) = 299.90 PRESS = -184.6 Etot = -150797.3532 EKtot = 39440.7025 EPtot = -190238.0556 BOND = 1392.1894 ANGLE = 3877.3021 DIHED = 5143.2849 1-4 NB = 1775.6610 1-4 EEL = 20906.7489 VDWAALS = 22076.1310 EELEC = -245409.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16930.8562 VIRIAL = 19489.6908 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.8620E-04 ------------------- NSTEP = 63500 TIME(PS) = 453.500 TEMP(K) = 299.90 PRESS = -184.6 Etot = -150797.3532 EKtot = 39440.7025 EPtot = -190238.0556 BOND = 1392.1894 ANGLE = 3877.3021 DIHED = 5143.2849 1-4 NB = 1775.6610 1-4 EEL = 20906.7489 VDWAALS = 22076.1310 EELEC = -245409.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16930.8562 VIRIAL = 19489.6908 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ NSTEP = 63750 TIME(PS) = 453.750 TEMP(K) = 299.check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 454.000 TEMP(K) = 300.63 PRESS = 190.4 Etot = -150796.0835 EKtot = 39536.1694 EPtot = -190332.2529 BOND = 1473.4355 ANGLE = 3804.1242 DIHED = 5105.8472 1-4 NB = 1757.2099 1-4 EEL = 21006.1150 VDWAALS = 22157.1812 EELEC = -245636.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.9240 VIRIAL = 14304.5626 VOLUME = 641826.0316 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 454.000 TEMP(K) = 300.63 PRESS = 190.4 Etot = -150796.0835 EKtot = 39536.1694 EPtot = -190332.2529 BOND = 1473.4355 ANGLE = 3804.1242 DIHED = 5105.8472 1-4 NB = 1757.2099 1-4 EEL = 21006.1150 VDWAALS = 22157.1812 EELEC = -245636.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16942.9240 VIRIAL = 14304.5626 VOLUME = 641826.0316 Density = 1.0203 Ewald error estimate: 0.6516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64500 TIME(PS) = 454.500 TEMP(K) = 299.70 PRESS = -251.7 Etot = -150796.6086 EKtot = 39414.3547 EPtot = -190210.9633 BOND = 1380.2188 ANGLE = 3776.6149 DIHED = 5184.8043 1-4 NB = 1815.3975 1-4 EEL = 20998.9955 VDWAALS = 21702.7260 EELEC = -245069.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16891.6447 VIRIAL = 20379.3820 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.3440E-04 ------------------- NSTEP = 64500 TIME(PS) = 454.500 TEMP(K) = 299.70 PRESS = -251.7 Etot = -150796.6086 EKtot = 39414.3547 EPtot = -190210.9633 BOND = 1380.2188 ANGLE = 3776.6149 DIHED = 5184.8043 1-4 NB = 1815.3975 1-4 EEL = 20998.9955 VDWAALS = 21702.7260 EELEC = -245069.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16891.6447 VIRIAL = 20379.3820 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.3440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 455.000 TEMP(K) = 300.92 PRESS = 287.9 Etot = -150795.0664 EKtot = 39574.0888 EPtot = -190369.1552 BOND = 1385.4449 ANGLE = 3866.8486 DIHED = 5177.0359 1-4 NB = 1783.4300 1-4 EEL = 21058.9496 VDWAALS = 22683.1467 EELEC = -246324.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17018.8760 VIRIAL = 13029.7520 VOLUME = 641826.0315 Density = 1.0check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 455.000 TEMP(K) = 300.92 PRESS = 287.9 Etot = -150795.0664 EKtot = 39574.0888 EPtot = -190369.1552 BOND = 1385.4449 ANGLE = 3866.8486 DIHED = 5177.0359 1-4 NB = 1783.4300 1-4 EEL = 21058.9496 VDWAALS = 22683.1467 EELEC = -246324.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17018.8760 VIRIAL = 13029.7520 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.5925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) NSTEP = 65500 TIME(PS) = 455.500 TEMP(K) = 300.38 PRESS = -179.1 Etot = -150795.8099 EKtot = 39503.9767 EPtot = -190299.7867 BOND = 1379.5958 ANGLE = 3834.1072 DIHED = 5154.7965 1-4 NB = 1787.7477 1-4 EEL = 21099.9047 VDWAALS = 22105.1785 EELEC = -245661.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16820.1941 VIRIAL = 19301.6075 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0. NSTEP = 65500 TIME(PS) = 455.500 TEMP(K) = 300.38 PRESS = -179.1 Etot = -150795.8099 EKtot = 39503.9767 EPtot = -190299.7867 BOND = 1379.5958 ANGLE = 3834.1072 DIHED = 5154.7965 1-4 NB = 1787.7477 1-4 EEL = 21099.9047 VDWAALS = 22105.1785 EELEC = -245661.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16820.1941 VIRIAL = 19301.6075 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.1412E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 456.000 TEMP(K) = 300.16 PRESS = -24.5 Etot = -150796.4385 EKtot = 39474.6125 EPtot = -190271.0510 BOND = 1432.0953 ANGLE = 3864.7055 DIHED = 5160.2604 1-4 NB = 1768.5470 1-4 EEL = 20966.1725 VDWAALS = 22353.0841 EELEC = -245815.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16938.9437 VIRIAL = 17277.7918 VOLUME = 641826.0314 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 456.000 TEMP(K) = 300.16 PRESS = -24.5 Etot = -150796.4385 EKtot = 39474.6125 EPtot = -190271.0510 BOND = 1432.0953 ANGLE = 3864.7055 DIHED = 5160.2604 1-4 NB = 1768.5470 1-4 EEL = 20966.1725 VDWAALS = 22353.0841 EELEC = -245815.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16938.9437 VIRIAL = 17277.7918 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) NSTEP = 66500 TIME(PS) = 456.500 TEMP(K) = 300.24 PRESS = -163.6 Etot = -150795.7348 EKtot = 39485.4043 EPtot = -190281.1392 BOND = 1429.1062 ANGLE = 3826.3651 DIHED = 5149.9078 1-4 NB = 1750.4591 1-4 EEL = 21010.2173 VDWAALS = 22054.2165 EELEC = -245501.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.2951 VIRIAL = 19230.4029 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0. NSTEP = 66500 TIME(PS) = 456.500 TEMP(K) = 300.24 PRESS = -163.6 Etot = -150795.7348 EKtot = 39485.4043 EPtot = -190281.1392 BOND = 1429.1062 ANGLE = 3826.3651 DIHED = 5149.9078 1-4 NB = 1750.4591 1-4 EEL = 21010.2173 VDWAALS = 22054.2165 EELEC = -245501.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16963.2951 VIRIAL = 19230.4029 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.3492E-04 ------------------------------------------------------------------------------ NSTEP = 66750 TIME(PS) = 456.750 TEMP(K) = 3d) NSTEP = 66500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 457.000 TEMP(K) = 298.27 PRESS = -93.0 Etot = -150796.5705 EKtot = 39225.9755 EPtot = -190022.5460 BOND = 1426.3449 ANGLE = 3893.6360 DIHED = 5171.3456 1-4 NB = 1735.1184 1-4 EEL = 20972.1989 VDWAALS = 22068.1655 EELEC = -245289.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16953.2395 VIRIAL = 18242.3110 VOLUME = 641826.0315 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 457.000 TEMP(K) = 298.27 PRESS = -93.0 Etot = -150796.5705 EKtot = 39225.9755 EPtot = -190022.5460 BOND = 1426.3449 ANGLE = 3893.6360 DIHED = 5171.3456 1-4 NB = 1735.1184 1-4 EEL = 20972.1989 VDWAALS = 22068.1655 EELEC = -245289.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16953.2395 VIRIAL = 18242.3110 VOLUME = 641826.0315 Density = 1.0203 Ewald error estimate: 0.6677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) NSTEP = 67500 TIME(PS) = 457.500 TEMP(K) = 299.31 PRESS = 87.1 Etot = -150795.9563 EKtot = 39362.4102 EPtot = -190158.3664 BOND = 1388.2961 ANGLE = 3897.1965 DIHED = 5193.2113 1-4 NB = 1787.3239 1-4 EEL = 21010.1932 VDWAALS = 22010.5786 EELEC = -245445.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16992.6669 VIRIAL = 15786.2077 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0. NSTEP = 67500 TIME(PS) = 457.500 TEMP(K) = 299.31 PRESS = 87.1 Etot = -150795.9563 EKtot = 39362.4102 EPtot = -190158.3664 BOND = 1388.2961 ANGLE = 3897.1965 DIHED = 5193.2113 1-4 NB = 1787.3239 1-4 EEL = 21010.1932 VDWAALS = 22010.5786 EELEC = -245445.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16992.6669 VIRIAL = 15786.2077 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.6201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 458.000 TEMP(K) = 299.46 PRESS = 89.8 Etot = -150795.9425 EKtot = 39382.7504 EPtot = -190178.6929 BOND = 1389.9030 ANGLE = 3795.9517 DIHED = 5127.7824 1-4 NB = 1801.8787 1-4 EEL = 20991.0387 VDWAALS = 22217.4973 EELEC = -245502.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16909.9632 VIRIAL = 15665.3186 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ NSTEP = 68250 TIME(PS) = 458.250 TEMP(K) = 299.75 PRESS = -154.0 Etot = -150797.3474 EKtot = 39420.0836 EPtot = -190217.4310 BOND = 1387.2437 ANGLE = 3812.6081 DIHED = 5144.0454 1-4 NB = 1787.6255 1-4 EEL = 20998.1697 VDWAALS = 21940.5173 EELEC = -245287.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16844.1097 VIRIAL = 18978.1422 VOLUME = 641826.0314 Density = -------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) NSTEP = 68500 TIME(PS) = 458.500 TEMP(K) = 298.99 PRESS = -27.0 Etot = -150796.5037 EKtot = 39320.2104 EPtot = -190116.7140 BOND = 1387.2233 ANGLE = 3855.0073 DIHED = 5154.3082 1-4 NB = 1766.6720 1-4 EEL = 21005.3269 VDWAALS = 22216.0527 EELEC = -245501.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16780.2950 VIRIAL = 17154.4896 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0. NSTEP = 68500 TIME(PS) = 458.500 TEMP(K) = 298.99 PRESS = -27.0 Etot = -150796.5037 EKtot = 39320.2104 EPtot = -190116.7140 BOND = 1387.2233 ANGLE = 3855.0073 DIHED = 5154.3082 1-4 NB = 1766.6720 1-4 EEL = 21005.3269 VDWAALS = 22216.0527 EELEC = -245501.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16780.2950 VIRIAL = 17154.4896 VOLUME = 641826.0314 Density = 1.0203 Ewald error estimate: 0.3232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 459.000 TEMP(K) = 300.11 PRESS = 6.5 Etot = -150795.9696 EKtot = 39468.1704 EPtot = -190264.1400 BOND = 1384.7309 ANGLE = 3863.3703 DIHED = 5168.1751 1-4 NB = 1760.5294 1-4 EEL = 20916.2204 VDWAALS = 21876.0594 EELEC = -245233.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17019.7630 VIRIAL = 16930.1904 VOLUME = 641826.0313 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 459.000 TEMP(K) = 300.11 PRESS = 6.5 Etot = -150795.9696 EKtot = 39468.1704 EPtot = -190264.1400 BOND = 1384.7309 ANGLE = 3863.3703 DIHED = 5168.1751 1-4 NB = 1760.5294 1-4 EEL = 20916.2204 VDWAALS = 21876.0594 EELEC = -245233.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17019.7630 VIRIAL = 16930.1904 VOLUME = 641826.0313 Density = 1.0203 Ewald error estimate: 0.4335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) NSTEP = 69500 TIME(PS) = 459.500 TEMP(K) = 298.71 PRESS = 105.3 Etot = -150792.4710 EKtot = 39283.9819 EPtot = -190076.4530 BOND = 1394.7881 ANGLE = 3885.5906 DIHED = 5166.7061 1-4 NB = 1775.2021 1-4 EEL = 20937.4491 VDWAALS = 22166.6051 EELEC = -245402.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16853.3795 VIRIAL = 15394.0373 VOLUME = 641826.0312 Density = 1.0203 Ewald error estimate: 0.1268E-03 ------------------------------------------------------------------------------ NSTEP = 69750 TIME(PS) = 459.750 TEMP(K) = 300.05 PRESS = -94.9 Etot = -150796.8984 EKtot = 39459.5498 EPtot = -190256.4482 BOND = 1352.7414 ANGLE = 3844.1362 DIHED = 5187.2633 1-4 NB = 1794.0443 1-4 EEL = 20981.2067 VDWAALS = 22017.6108 EELEC = -245433.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16953.2902 VIRIAL = 18268.7590 VOLUME = 641826.0312 ---------------------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 460.000 TEMP(K) = 299.14 PRESS = 228.5 Etot = -150795.2870 EKtot = 39339.9442 EPtot = -190135.2312 BOND = 1384.0584 ANGLE = 3840.6841 DIHED = 5180.4156 1-4 NB = 1757.6040 1-4 EEL = 20943.8218 VDWAALS = 22357.4368 EELEC = -245599.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16816.0811 VIRIAL = 13649.8946 VOLUME = 641826.0313 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 460.000 TEMP(K) = 299.14 PRESS = 228.5 Etot = -150795.2870 EKtot = 39339.9442 EPtot = -190135.2312 BOND = 1384.0584 ANGLE = 3840.6841 DIHED = 5180.4156 1-4 NB = 1757.6040 1-4 EEL = 20943.8218 VDWAALS = 22357.4368 EELEC = -245599.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16816.0811 VIRIAL = 13649.8946 VOLUME = 641826.0313 Density = 1.0203 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) NSTEP = 70500 TIME(PS) = 460.500 TEMP(K) = 299.93 PRESS = -8.1 Etot = -150796.8332 EKtot = 39444.4629 EPtot = -190241.2961 BOND = 1333.5492 ANGLE = 3882.7894 DIHED = 5161.2522 1-4 NB = 1793.0126 1-4 EEL = 20987.4522 VDWAALS = 22093.2639 EELEC = -245492.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16799.2423 VIRIAL = 16911.7750 VOLUME = 641826.0312 Density = 1.0203 Ewald error estimate: 0. NSTEP = 70500 TIME(PS) = 460.500 TEMP(K) = 299.93 PRESS = -8.1 Etot = -150796.8332 EKtot = 39444.4629 EPtot = -190241.2961 BOND = 1333.5492 ANGLE = 3882.7894 DIHED = 5161.2522 1-4 NB = 1793.0126 1-4 EEL = 20987.4522 VDWAALS = 22093.2639 EELEC = -245492.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16799.2423 VIRIAL = 16911.7750 VOLUME = 641826.0312 Density = 1.0203 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 461.000 TEMP(K) = 299.69 PRESS = -153.5 Etot = -150795.1011 EKtot = 39412.0578 EPtot = -190207.1589 BOND = 1401.6583 ANGLE = 3932.1400 DIHED = 5178.7499 1-4 NB = 1774.7495 1-4 EEL = 20965.4589 VDWAALS = 22063.2178 EELEC = -245523.1333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16972.6435 VIRIAL = 19099.3963 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.7256E-04 ------------------------------------------------------------------------------ NSTEP = 71250 TIME(PS) = 461.250 TEMP(K) = 299.13 PRESS = 96.9 Etot = -150795.0623 EKtot = 39338.5163 EPtot = -190133.5786 BOND = 1380.7551 ANGLE = 3889.3701 DIHED = 5131.1811 1-4 NB = 1776.3287 1-4 EEL = 21008.9728 VDWAALS = 22167.5065 EELEC = -245487.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16926.2796 VIR Density = 1.0203 Ewald error estimate: 0.7256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) NSTEP = 71500 TIME(PS) = 461.500 TEMP(K) = 300.30 PRESS = 119.3 Etot = -150796.1125 EKtot = 39492.3111 EPtot = -190288.4236 BOND = 1374.9084 ANGLE = 3813.6060 DIHED = 5132.4869 1-4 NB = 1776.5007 1-4 EEL = 20937.9547 VDWAALS = 22242.7931 EELEC = -245566.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16729.2575 VIRIAL = 15076.1278 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0. NSTEP = 71500 TIME(PS) = 461.500 TEMP(K) = 300.30 PRESS = 119.3 Etot = -150796.1125 EKtot = 39492.3111 EPtot = -190288.4236 BOND = 1374.9084 ANGLE = 3813.6060 DIHED = 5132.4869 1-4 NB = 1776.5007 1-4 EEL = 20937.9547 VDWAALS = 22242.7931 EELEC = -245566.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16729.2575 VIRIAL = 15076.1278 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.4112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71500 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 462.000 TEMP(K) = 300.21 PRESS = 115.2 Etot = -150794.5397 EKtot = 39481.2742 EPtot = -190275.8139 BOND = 1348.6563 ANGLE = 3793.4940 DIHED = 5189.1429 1-4 NB = 1779.4190 1-4 EEL = 20936.1318 VDWAALS = 22377.1416 EELEC = -245699.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17056.1369 VIRIAL = 15459.1700 VOLUME = 641826.0311 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 462.000 TEMP(K) = 300.21 PRESS = 115.2 Etot = -150794.5397 EKtot = 39481.2742 EPtot = -190275.8139 BOND = 1348.6563 ANGLE = 3793.4940 DIHED = 5189.1429 1-4 NB = 1779.4190 1-4 EEL = 20936.1318 VDWAALS = 22377.1416 EELEC = -245699.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17056.1369 VIRIAL = 15459.1700 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.5270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) NSTEP = 72500 TIME(PS) = 462.500 TEMP(K) = 299.57 PRESS = -218.1 Etot = -150795.4840 EKtot = 39396.9655 EPtot = -190192.4495 BOND = 1381.8866 ANGLE = 3843.6759 DIHED = 5141.9558 1-4 NB = 1744.7375 1-4 EEL = 20947.5553 VDWAALS = 21794.6600 EELEC = -245046.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16904.9036 VIRIAL = 19927.0241 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.3275E-04 ------------------------------------------------------------------------------ NSTEP = 72750 TIME(PS) = 462.750 TEMP(K) = 299.60 PRESS = -148.1 Etot = -150795.1897 EKtot = 39401.3319 EPtot = -190196.5216 BOND = 1373.4466 ANGLE = 3835.2143 DIHED = 5153.4159 1-4 NB = 1746.8915 1-4 EEL = 20950.7773 VDWAALS = 21975.5771 EELEC = -245231.8442 EHBOND = 0.0000 RESTRAINT = 0.00 Density = 1.0203 Ewald error estimate: 0.3275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72500 TIME(PS) = 462.500 TEMP(K) = 299.57 PRESS = -218.1 Etot = -150795.4840 EKtot = 39396.9655 EPtot = -190192.4495 BOND = 1381.8866 ANGLE = 3843.6759 DIHED = 5141.9558 1-4 NB = 1744.7375 1-4 EEL = 20947.5553 VDWAALS = 21794.6600 EELEC = -245046.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16904.9036 VIRIAL = 19927.0241 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.3275E-04 -------------------check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 463.000 TEMP(K) = 299.41 PRESS = 29.2 Etot = -150795.6450 EKtot = 39375.4346 EPtot = -190171.0797 BOND = 1315.7790 ANGLE = 3820.4262 DIHED = 5173.3885 1-4 NB = 1765.9397 1-4 EEL = 21052.8621 VDWAALS = 22117.1336 EELEC = -245416.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16851.8293 VIRIAL = 16446.6222 VOLUME = 641826.0311 Density = 1.0203 Ewald error estimate: 0.3044E-04 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 463.500 TEMP(K) = 297.20 PRESS = -55.1 Etot check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 463.000 TEMP(K) = 299.41 PRESS = 29.2 Etot = -150795.6450 EKtot = 39375.4346 EPtot = -190171.0797 BOND = 1315.7790 ANGLE = 3820.4262 DIHED = 5173.3885 1-4 NB = 1765.9397 1-4 EEL = 21052.8621 VDWAALS = 22117.1336 EELEC = -245416.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16851.8293 VIRIAL = 16446.6222 VOLUME = 641826.0311 NSTEP = 73500 TIME(PS) = 463.500 TEMP(K) = 297.20 PRESS = -55.1 Etot = -150796.0269 EKtot = 39085.4737 EPtot = -189881.5005 BOND = 1377.0514 ANGLE = 3843.6709 DIHED = 5126.3318 1-4 NB = 1768.6604 1-4 EEL = 21018.7863 VDWAALS = 21974.0735 EELEC = -244990.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16688.3111 VIRIAL = 17452.1259 VOLUME = 641826.0310 Density = 1.0203 Ewald error estimate: 0.7855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73500 TIME(PS) = 463.500 TEMP(K) = 297.20 PRESS = -55.1 Etot = -150796.0269 EKtot = 39085.4737 EPtot = -189881.5005 BOND = 1377.0514 ANGLE = 3843.6709 DIHED = 5126.3318 1-4 NB = 1768.6604 1-4 EEL = 21018.7863 VDWAALS = 21974.0735 EELEC = -244990.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16688.3111 VIRIAL = 17452.1259 VOLUME = 641826.0310 Density = 1.0203 Ewald error estimate: 0.7855E-04 ------------------------------------------------------------------------------ NSTEP = 73750 TIME(PS) = 463.750 TEMP(K) = 299.51 PRESS = -183.9 Etot = -150794.5911 EKtot = 39389.1329 EPtot = -190183.7239 BOND = 1355.0876 ANGLE = 3844.6070 DIHED = 5118.0900 1-4 NB = 1792.6155 1-4 EEL = 21056.7958 VDWAALS = 0000 EKCMT = 16759.0530 VIRIAL = 17642.5134 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.7025E-04 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 464.500 TEMP(K) = 300.96 PRESS = 51.5 Etot check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 464.000 TEMP(K) = 299.03 PRESS = -63.8 Etot = -150795.2794 EKtot = 39326.4586 EPtot = -190121.7380 BOND = 1389.2006 ANGLE = 3755.9889 DIHED = 5134.0872 1-4 NB = 1791.0751 1-4 EEL = 21033.2976 VDWAALS = 22136.5441 EELEC = -245361.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16759.0530 VIRIAL = 17642.5134 VOLUME = 641826.0309 NSTEP = 74500 TIME(PS) = 464.500 TEMP(K) = 300.96 PRESS = 51.5 Etot = -150795.5144 EKtot = 39579.8354 EPtot = -190375.3498 BOND = 1409.3580 ANGLE = 3754.1275 DIHED = 5171.5918 1-4 NB = 1797.2076 1-4 EEL = 21044.6321 VDWAALS = 22259.4177 EELEC = -245811.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17152.9466 VIRIAL = 16438.6043 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.6613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74500 TIME(PS) = 464.500 TEMP(K) = 300.96 PRESS = 51.5 Etot = -150795.5144 EKtot = 39579.8354 EPtot = -190375.3498 BOND = 1409.3580 ANGLE = 3754.1275 DIHED = 5171.5918 1-4 NB = 1797.2076 1-4 EEL = 21044.6321 VDWAALS = 22259.4177 EELEC = -245811.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17152.9466 VIRIAL = 16438.6043 VOLUME = 641826.0309 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 465.000 TEMP(K) = 299.07 PRESS = -78.8 Etot = -150794.5911 EKtot = 39330.6983 EPtot = -190125.2894 BOND = 1368.9667 ANGLE = 3856.9723 DIHED = 5139.5053 1-4 NB = 1813.4093 1-4 EEL = 21010.5506 VDWAALS = 21924.2931 EELEC = -245238.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17017.6353 VIRIAL = 18110.3010 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.5998E-05 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 465.500 TEMP(K) = 299.30 PRESS = 1.1 Etot check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 465.000 TEMP(K) = 299.07 PRESS = -78.8 Etot = -150794.5911 EKtot = 39330.6983 EPtot = -190125.2894 BOND = 1368.9667 ANGLE = 3856.9723 DIHED = 5139.5053 1-4 NB = 1813.4093 1-4 EEL = 21010.5506 VDWAALS = 21924.2931 EELEC = -245238.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17017.6353 VIRIAL = 18110.3010 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.5998E-05 ------------------------------------------------------------------------------ NSTEP = 75250 TIME(PS) = 465.250 TEMP(K) = 299.19 PRESS = -1.9 Etot = -150794.9304 EKtot = 39347.5140 EPtot = -190142.4445 BOND = 1377.1494 ANGLE = 3805.9241 D 0.0000 RESTRAINT = 0.0000 EKCMT = 17082.4613 VIRIAL = 17067.3364 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75500 TIME(PS) = 465.500 TEMP(K) = 299.30 PRESS = 1.1 Etot = -150794.9668 EKtot = 39361.6327 EPtot = -190156.5995 BOND = 1379.2311 ANGLE = 3809.7095 DIHED = 5128.2182 1-4 NB = 1746.7431 1-4 EEL = 20977.7546 VDWAALS = 21956.8996 EELEC = -245155.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17082.4613 VIRIAL = 17067.3364 VOLUME = 641826.0309 check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 466.000 TEMP(K) = 300.61 PRESS = 224.5 Etot = -150796.0064 EKtot = 39533.0030 EPtot = -190329.0093 BOND = 1371.8060 ANGLE = 3770.8877 DIHED = 5177.6372 1-4 NB = 1743.6153 1-4 EEL = 20967.2098 VDWAALS = 22212.5309 EELEC = -245572.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16982.9207 VIRIAL = 13871.4101 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 466.500 TEMP(K) = 299.88 PRESS = -41.7 Etot check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 466.000 TEMP(K) = 300.61 PRESS = 224.5 Etot = -150796.0064 EKtot = 39533.0030 EPtot = -190329.0093 BOND = 1371.8060 ANGLE = 3770.8877 DIHED = 5177.6372 1-4 NB = 1743.6153 1-4 EEL = 20967.2098 VDWAALS = 22212.5309 EELEC = -245572.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16982.9207 VIRIAL = 13871.4101 VOLUME = 641826.0309 NSTEP = 76500 TIME(PS) = 466.500 TEMP(K) = 299.88 PRESS = -41.7 Etot = -150796.8977 EKtot = 39437.1146 EPtot = -190234.0123 BOND = 1396.8009 ANGLE = 3816.6431 DIHED = 5158.6068 1-4 NB = 1773.9629 1-4 EEL = 21005.1340 VDWAALS = 22238.0522 EELEC = -245623.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17016.0212 VIRIAL = 17593.6075 VOLUME = 641826.0308 Density = 1.0203 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS)check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76500 TIME(PS) = 466.500 TEMP(K) = 299.88 PRESS = -41.7 Etot = -150796.8977 EKtot = 39437.1146 EPtot = -190234.0123 BOND = 1396.8009 ANGLE = 3816.6431 DIHED = 5158.6068 1-4 NB = 1773.9629 1-4 EEL = 21005.1340 VDWAALS = 22238.0522 EELEC = -245623.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17016.0212 VIRIAL = 17593.6075 VOLUME = 641826.0308 Density = 1.0203 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ NSTEP = 76750 TIME(PS) = 466.750 TEMP(K) = 299.43 PRESS = -120.0 Etot = -150794.9058 EKtot = 39378.6790 EPtot = -190173.5848 BOND = 1372.1EL = 20974.8682 VDWAALS = 22247.6023 EELEC = -245603.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16933.3937 VIRIAL = 16521.4501 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.3884E-04 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 467.500 TEMP(K) = 299.52 PRESS = -41.4 Etot = -150794.9597 EKtot = 39389.8856 EPtot = -190184.8453 BOND = 1376.1750 ANGLE = 3841.4031 DIHED = 5172.9999 1-4 NB = 1803.4695 1-4 EEL = 21003.8398 VDWAALS = 22361.5083 EELEC = -245744.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 17010.6550 VIRIAL = 17584.8291 VOLUME = 641826.0309 Density = 1.0203 Ewald error estimate: 0.6466E-04 ------------------------------------------------------------------------------ NSTEP = 77750 TIME(PS) = 467.750 TEMP(K) = 299.46 PRESS = -19.9 Etot = -150793.9815 EKtot = 39383.0451 EPtot = -190177.0266 BOND = 1387.8466 ANGLE = 3771.8892 DIHED = 5179.3685 1-4 NB = 1772.4318 1-4 EEL = 20980.3366 VDWAALS = 22095.8986 EELEC = -245364.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 16943.7610 VIRIAL = 17220.2078 VOLUME = 641826.0310 Density = 1.0203 Ewald error estimate: 0.9497E-04 ------------------------------------------------------------------------------