------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 06/27/2006 at 18:42:25 [-O]verwriting output File Assignments: | MDIN: 1cgh-equilib-md.in | MDOUT: 1cgh-equilib-md.out |INPCRD: 1cgh-md-restr.rst | PARM: 1cgh-water-box.top |RESTRT: 1cgh-equilib-md.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 1cgh-equilib-md.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 1cgh: 100ps MD &cntrl imin = 0, irest = 1, ntx = 7, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 50000, dt = 0.002, ntpr = 100, ntwx = 500, ntwr = 1000 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 31.092 | New format PARM file being parsed. | Version = 1.000 Date = 06/27/06 Time = 12:16:52 NATOM = 29776 NTYPES = 18 NBONH = 27929 MBONA = 1859 NTHETH = 4126 MTHETA = 2513 NPHIH = 7341 MPHIA = 3511 NHPARM = 0 NPARM = 0 NNB = 54902 NRES = 8953 NBONA = 1859 NTHETA = 2513 NPHIA = 3511 NUMBND = 46 NUMANG = 100 NPTRA = 38 NATYP = 31 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 2034974 | Hollerith 187611 | Integer 1948727 | Max Pairs 17150976 | Max Rstack 1929334 | Max Istack 148880 | Total 106893 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 50000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 76.158 Box Y = 76.158 Box Z = 76.158 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 80 NFFT2 = 80 NFFT3 = 80 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 = 10.000 ps Number of triangulated 3-point waters found: 8698 Sum of charges from parm topology file = -0.00000025 Forcing neutrality... -------------------------------------------------------------------------------- 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 = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 9489942 | TOTAL SIZE OF NONBOND LIST = 9489942 NSTEP = 100 TIME(PS) = 10.200 TEMP(K) = 297.23 PRESS = -1257.4 Etot = -73238.8859 EKtot = 18131.6434 EPtot = -91370.5294 BOND = 654.2822 ANGLE = 1929.4666 DIHED = 775.1417 1-4 NB = 817.8912 1-4 EEL = 4242.6763 VDWAALS = 9440.1805 EELEC = -109230.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7732.1695 VIRIAL = 16916.4636 VOLUME = 338304.5955 Density = 0.9012 Ewald error estimate: 0.1550E-03 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 10.400 TEMP(K) = 296.10 PRESS = -959.6 Etot = -73297.3689 EKtot = 18062.6503 EPtot = -91360.0192 BOND = 730.6580 ANGLE = 1962.2500 DIHED = 780.8389 1-4 NB = 804.8903 1-4 EEL = 4205.7031 VDWAALS = 9561.2298 EELEC = -109405.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7788.6709 VIRIAL = 14765.3253 VOLUME = 336714.3203 Density = 0.9055 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 10.600 TEMP(K) = 299.72 PRESS = -851.3 Etot = -73375.6800 EKtot = 18283.6168 EPtot = -91659.2969 BOND = 681.5670 ANGLE = 1972.0694 DIHED = 780.8182 1-4 NB = 801.1560 1-4 EEL = 4191.7380 VDWAALS = 9798.7770 EELEC = -109885.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7897.2220 VIRIAL = 14054.4766 VOLUME = 335001.8664 Density = 0.9101 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 10.800 TEMP(K) = 300.25 PRESS = -881.4 Etot = -73492.0135 EKtot = 18315.8172 EPtot = -91807.8307 BOND = 744.3029 ANGLE = 1906.2148 DIHED = 762.5807 1-4 NB = 793.1280 1-4 EEL = 4110.2415 VDWAALS = 9745.8116 EELEC = -109870.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7860.5927 VIRIAL = 14212.6286 VOLUME = 333790.8832 Density = 0.9134 Ewald error estimate: 0.4637E-05 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 11.000 TEMP(K) = 301.51 PRESS = -786.1 Etot = -73357.7131 EKtot = 18392.9706 EPtot = -91750.6838 BOND = 718.0649 ANGLE = 1890.9763 DIHED = 786.1923 1-4 NB = 795.7704 1-4 EEL = 4200.6323 VDWAALS = 9930.7264 EELEC = -110073.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7900.5845 VIRIAL = 13543.7899 VOLUME = 332500.8199 Density = 0.9169 Ewald error estimate: 0.2668E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 11.200 TEMP(K) = 299.62 PRESS = -883.2 Etot = -73484.6338 EKtot = 18277.5006 EPtot = -91762.1344 BOND = 667.4700 ANGLE = 1957.9857 DIHED = 790.4029 1-4 NB = 811.0685 1-4 EEL = 4177.9165 VDWAALS = 9623.2991 EELEC = -109790.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7910.2874 VIRIAL = 14228.5234 VOLUME = 331320.9478 Density = 0.9202 Ewald error estimate: 0.1065E-03 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 11.400 TEMP(K) = 301.72 PRESS = -938.3 Etot = -73456.2751 EKtot = 18405.6486 EPtot = -91861.9236 BOND = 674.1404 ANGLE = 2043.9945 DIHED = 796.5076 1-4 NB = 801.9945 1-4 EEL = 4229.0273 VDWAALS = 9890.4709 EELEC = -110298.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7831.4726 VIRIAL = 14518.4959 VOLUME = 330065.6139 Density = 0.9237 Ewald error estimate: 0.4207E-04 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 11.600 TEMP(K) = 300.65 PRESS = -595.8 Etot = -73593.9535 EKtot = 18340.2998 EPtot = -91934.2534 BOND = 710.0453 ANGLE = 1989.5138 DIHED = 740.1146 1-4 NB = 789.6366 1-4 EEL = 4146.1709 VDWAALS = 9916.0484 EELEC = -110225.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7754.4831 VIRIAL = 11986.3739 VOLUME = 328956.8754 Density = 0.9268 Ewald error estimate: 0.3910E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 11.800 TEMP(K) = 301.67 PRESS = -499.4 Etot = -73572.3756 EKtot = 18402.6804 EPtot = -91975.0560 BOND = 698.9286 ANGLE = 2021.2210 DIHED = 778.9613 1-4 NB = 794.5068 1-4 EEL = 4194.1973 VDWAALS = 10144.9883 EELEC = -110607.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7849.0106 VIRIAL = 11384.6826 VOLUME = 327875.0035 Density = 0.9299 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003221 0.02(Removed) NSTEP = 1000 TIME(PS) = 12.000 TEMP(K) = 301.01 PRESS = -821.7 Etot = -73675.4896 EKtot = 18362.4811 EPtot = -92037.9707 BOND = 709.2085 ANGLE = 2001.3328 DIHED = 809.5046 1-4 NB = 822.0871 1-4 EEL = 4179.1741 VDWAALS = 9753.0572 EELEC = -110312.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7860.9743 VIRIAL = 13659.7861 VOLUME = 326831.2322 Density = 0.9328 Ewald error estimate: 0.1016E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 12.200 TEMP(K) = 301.59 PRESS = -844.7 Etot = -73672.9660 EKtot = 18397.9465 EPtot = -92070.9126 BOND = 669.3382 ANGLE = 1973.7265 DIHED = 812.3949 1-4 NB = 808.3138 1-4 EEL = 4204.9880 VDWAALS = 9822.9465 EELEC = -110362.6205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7790.7789 VIRIAL = 13728.7453 VOLUME = 325591.4005 Density = 0.9364 Ewald error estimate: 0.5489E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 12.400 TEMP(K) = 302.94 PRESS = -414.9 Etot = -73622.0033 EKtot = 18480.2470 EPtot = -92102.2503 BOND = 699.2972 ANGLE = 1937.1577 DIHED = 814.9367 1-4 NB = 828.4919 1-4 EEL = 4238.8918 VDWAALS = 9970.6799 EELEC = -110591.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7912.2184 VIRIAL = 10820.3681 VOLUME = 324623.9647 Density = 0.9392 Ewald error estimate: 0.1310E-03 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 12.600 TEMP(K) = 303.36 PRESS = -775.0 Etot = -73752.0319 EKtot = 18505.5964 EPtot = -92257.6283 BOND = 705.5279 ANGLE = 1963.7521 DIHED = 834.7466 1-4 NB = 821.4615 1-4 EEL = 4256.7200 VDWAALS = 9801.5187 EELEC = -110641.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8023.8267 VIRIAL = 13441.3594 VOLUME = 323740.4329 Density = 0.9418 Ewald error estimate: 0.6699E-04 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 12.800 TEMP(K) = 302.08 PRESS = -642.3 Etot = -73806.0190 EKtot = 18427.5032 EPtot = -92233.5222 BOND = 689.2817 ANGLE = 1997.5932 DIHED = 807.1247 1-4 NB = 814.7892 1-4 EEL = 4175.2261 VDWAALS = 9891.4426 EELEC = -110608.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7877.2845 VIRIAL = 12353.7702 VOLUME = 322793.7489 Density = 0.9445 Ewald error estimate: 0.9723E-05 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 13.000 TEMP(K) = 300.83 PRESS = -544.4 Etot = -73996.3997 EKtot = 18351.1849 EPtot = -92347.5846 BOND = 692.6999 ANGLE = 1997.2513 DIHED = 768.7878 1-4 NB = 806.9511 1-4 EEL = 4233.3884 VDWAALS = 10075.2784 EELEC = -110921.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7837.6639 VIRIAL = 11619.5894 VOLUME = 321732.8631 Density = 0.9476 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 13.200 TEMP(K) = 302.23 PRESS = -815.0 Etot = -74073.4833 EKtot = 18437.0572 EPtot = -92510.5405 BOND = 697.0601 ANGLE = 1971.3359 DIHED = 785.4852 1-4 NB = 812.7072 1-4 EEL = 4221.7491 VDWAALS = 9767.6505 EELEC = -110766.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7859.7119 VIRIAL = 13504.0520 VOLUME = 320759.6368 Density = 0.9505 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 13.400 TEMP(K) = 301.92 PRESS = -476.1 Etot = -74109.9767 EKtot = 18417.9741 EPtot = -92527.9507 BOND = 733.5793 ANGLE = 1984.9211 DIHED = 789.5682 1-4 NB = 817.3690 1-4 EEL = 4197.2715 VDWAALS = 10050.1435 EELEC = -111100.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7738.4422 VIRIAL = 11026.1328 VOLUME = 319838.2933 Density = 0.9532 Ewald error estimate: 0.1419E-03 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 13.600 TEMP(K) = 301.13 PRESS = -615.8 Etot = -74050.9896 EKtot = 18370.0736 EPtot = -92421.0632 BOND = 708.6795 ANGLE = 2019.9939 DIHED = 821.4711 1-4 NB = 809.8570 1-4 EEL = 4225.8850 VDWAALS = 9695.6302 EELEC = -110702.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7811.0605 VIRIAL = 12051.2769 VOLUME = 318904.7945 Density = 0.9560 Ewald error estimate: 0.2405E-03 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 13.800 TEMP(K) = 303.24 PRESS = -545.6 Etot = -74201.1494 EKtot = 18498.2712 EPtot = -92699.4207 BOND = 704.8331 ANGLE = 1974.7203 DIHED = 800.6802 1-4 NB = 807.3748 1-4 EEL = 4203.0003 VDWAALS = 9972.9291 EELEC = -111162.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7896.0141 VIRIAL = 11642.7902 VOLUME = 318030.1207 Density = 0.9587 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002520 0.01(Removed) NSTEP = 2000 TIME(PS) = 14.000 TEMP(K) = 300.18 PRESS = -368.0 Etot = -74251.5448 EKtot = 18311.5669 EPtot = -92563.1118 BOND = 701.8503 ANGLE = 1954.0502 DIHED = 802.8002 1-4 NB = 815.9140 1-4 EEL = 4194.3116 VDWAALS = 10003.6833 EELEC = -111035.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7921.2050 VIRIAL = 10441.9201 VOLUME = 317211.6005 Density = 0.9611 Ewald error estimate: 0.2945E-04 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 14.200 TEMP(K) = 300.76 PRESS = -638.1 Etot = -74427.1922 EKtot = 18347.2234 EPtot = -92774.4156 BOND = 713.7272 ANGLE = 1951.1682 DIHED = 801.7511 1-4 NB = 799.1062 1-4 EEL = 4248.5956 VDWAALS = 9980.1226 EELEC = -111268.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7969.6361 VIRIAL = 12330.7559 VOLUME = 316551.0901 Density = 0.9631 Ewald error estimate: 0.9085E-04 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 14.400 TEMP(K) = 302.14 PRESS = -468.1 Etot = -74473.8796 EKtot = 18431.1380 EPtot = -92905.0176 BOND = 671.6807 ANGLE = 1950.6528 DIHED = 779.3880 1-4 NB = 799.0096 1-4 EEL = 4252.5823 VDWAALS = 9834.1914 EELEC = -111192.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7923.2753 VIRIAL = 11115.4986 VOLUME = 315865.6827 Density = 0.9652 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 14.600 TEMP(K) = 298.72 PRESS = -447.5 Etot = -74408.3703 EKtot = 18222.7958 EPtot = -92631.1660 BOND = 722.6436 ANGLE = 1963.6689 DIHED = 788.2612 1-4 NB = 794.6042 1-4 EEL = 4173.3220 VDWAALS = 10048.2750 EELEC = -111121.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7819.9681 VIRIAL = 10863.4381 VOLUME = 315023.3607 Density = 0.9678 Ewald error estimate: 0.6479E-04 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 14.800 TEMP(K) = 301.59 PRESS = -451.7 Etot = -74378.2873 EKtot = 18397.9425 EPtot = -92776.2299 BOND = 718.7164 ANGLE = 1990.9915 DIHED = 787.9146 1-4 NB = 795.4682 1-4 EEL = 4185.3678 VDWAALS = 9910.4217 EELEC = -111165.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8004.1076 VIRIAL = 11069.8943 VOLUME = 314352.9765 Density = 0.9699 Ewald error estimate: 0.3761E-05 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 15.000 TEMP(K) = 302.12 PRESS = -717.5 Etot = -74473.4972 EKtot = 18430.2394 EPtot = -92903.7367 BOND = 685.6820 ANGLE = 1934.7855 DIHED = 803.3415 1-4 NB = 823.0050 1-4 EEL = 4248.5833 VDWAALS = 9794.2608 EELEC = -111193.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8001.9310 VIRIAL = 12860.9430 VOLUME = 313658.5870 Density = 0.9720 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 15.200 TEMP(K) = 301.41 PRESS = -573.2 Etot = -74495.9767 EKtot = 18386.8759 EPtot = -92882.8526 BOND = 695.1223 ANGLE = 1979.4777 DIHED = 779.0325 1-4 NB = 796.5340 1-4 EEL = 4201.9108 VDWAALS = 9933.5532 EELEC = -111268.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7932.5771 VIRIAL = 11805.0168 VOLUME = 312874.0454 Density = 0.9745 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 15.400 TEMP(K) = 301.06 PRESS = -289.1 Etot = -74567.5799 EKtot = 18365.2297 EPtot = -92932.8095 BOND = 673.9086 ANGLE = 1965.4557 DIHED = 797.1414 1-4 NB = 809.4904 1-4 EEL = 4240.0654 VDWAALS = 9943.0465 EELEC = -111361.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7879.0219 VIRIAL = 9827.3945 VOLUME = 312097.8259 Density = 0.9769 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 15.600 TEMP(K) = 301.28 PRESS = -481.4 Etot = -74657.4863 EKtot = 18378.9175 EPtot = -93036.4038 BOND = 706.2540 ANGLE = 1940.6639 DIHED = 762.5323 1-4 NB = 796.3731 1-4 EEL = 4208.5953 VDWAALS = 9887.7132 EELEC = -111338.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7891.6330 VIRIAL = 11128.8643 VOLUME = 311477.2305 Density = 0.9788 Ewald error estimate: 0.5780E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 15.800 TEMP(K) = 299.01 PRESS = -562.4 Etot = -74730.1558 EKtot = 18240.4082 EPtot = -92970.5640 BOND = 703.5811 ANGLE = 1957.3477 DIHED = 755.9601 1-4 NB = 795.2057 1-4 EEL = 4202.3630 VDWAALS = 9762.7388 EELEC = -111147.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7761.5955 VIRIAL = 11535.7512 VOLUME = 310827.8579 Density = 0.9809 Ewald error estimate: 0.5586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003110 0.01(Removed) NSTEP = 3000 TIME(PS) = 16.000 TEMP(K) = 298.10 PRESS = -543.9 Etot = -74619.9506 EKtot = 18184.6911 EPtot = -92804.6417 BOND = 716.2532 ANGLE = 1950.2167 DIHED = 793.0535 1-4 NB = 820.5575 1-4 EEL = 4199.6985 VDWAALS = 9901.9136 EELEC = -111186.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7745.0324 VIRIAL = 11387.6086 VOLUME = 310184.4750 Density = 0.9829 Ewald error estimate: 0.1252E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 16.200 TEMP(K) = 301.11 PRESS = -444.0 Etot = -74557.7755 EKtot = 18368.5794 EPtot = -92926.3549 BOND = 710.4431 ANGLE = 1945.1265 DIHED = 796.0167 1-4 NB = 809.7900 1-4 EEL = 4207.5873 VDWAALS = 9896.6443 EELEC = -111291.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7848.3270 VIRIAL = 10815.7438 VOLUME = 309568.6886 Density = 0.9849 Ewald error estimate: 0.7627E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 16.400 TEMP(K) = 302.02 PRESS = -412.3 Etot = -74524.6264 EKtot = 18423.8909 EPtot = -92948.5173 BOND = 701.2026 ANGLE = 2009.8255 DIHED = 811.0186 1-4 NB = 805.4321 1-4 EEL = 4183.2336 VDWAALS = 9810.6462 EELEC = -111269.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7887.6217 VIRIAL = 10639.7910 VOLUME = 309127.9999 Density = 0.9863 Ewald error estimate: 0.3194E-04 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 16.600 TEMP(K) = 303.23 PRESS = -250.7 Etot = -74444.2071 EKtot = 18497.8027 EPtot = -92942.0098 BOND = 672.7091 ANGLE = 1963.4486 DIHED = 775.0917 1-4 NB = 805.7955 1-4 EEL = 4190.5529 VDWAALS = 9980.0299 EELEC = -111329.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7899.2584 VIRIAL = 9569.3884 VOLUME = 308537.6310 Density = 0.9882 Ewald error estimate: 0.6625E-05 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 16.800 TEMP(K) = 299.66 PRESS = -469.6 Etot = -74636.9627 EKtot = 18280.0113 EPtot = -92916.9740 BOND = 698.6864 ANGLE = 1993.6651 DIHED = 827.0270 1-4 NB = 801.5517 1-4 EEL = 4264.3461 VDWAALS = 9767.8897 EELEC = -111270.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7850.2463 VIRIAL = 10972.4161 VOLUME = 307932.5650 Density = 0.9901 Ewald error estimate: 0.6839E-05 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 17.000 TEMP(K) = 301.67 PRESS = -299.4 Etot = -74660.8637 EKtot = 18402.9475 EPtot = -93063.8112 BOND = 690.8666 ANGLE = 1996.1472 DIHED = 799.0807 1-4 NB = 825.1728 1-4 EEL = 4271.1143 VDWAALS = 9831.6450 EELEC = -111477.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7881.7498 VIRIAL = 9868.2591 VOLUME = 307301.0964 Density = 0.9921 Ewald error estimate: 0.2111E-03 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 17.200 TEMP(K) = 301.65 PRESS = -283.3 Etot = -74839.6909 EKtot = 18401.6453 EPtot = -93241.3363 BOND = 686.0018 ANGLE = 1994.6837 DIHED = 794.8772 1-4 NB = 799.0065 1-4 EEL = 4263.2945 VDWAALS = 10170.7453 EELEC = -111949.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7837.1883 VIRIAL = 9714.5400 VOLUME = 306893.7389 Density = 0.9935 Ewald error estimate: 0.9483E-05 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 17.400 TEMP(K) = 301.77 PRESS = -434.8 Etot = -74998.3610 EKtot = 18408.9153 EPtot = -93407.2764 BOND = 666.6231 ANGLE = 1931.4415 DIHED = 780.0197 1-4 NB = 796.8540 1-4 EEL = 4246.1514 VDWAALS = 10075.3232 EELEC = -111903.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7846.2866 VIRIAL = 10722.7236 VOLUME = 306397.3540 Density = 0.9951 Ewald error estimate: 0.1284E-03 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 17.600 TEMP(K) = 300.28 PRESS = -248.1 Etot = -74951.4235 EKtot = 18318.2153 EPtot = -93269.6388 BOND = 700.9158 ANGLE = 2014.3069 DIHED = 820.4568 1-4 NB = 806.4905 1-4 EEL = 4226.5357 VDWAALS = 10103.4789 EELEC = -111941.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7838.2518 VIRIAL = 9476.9010 VOLUME = 305928.0091 Density = 0.9966 Ewald error estimate: 0.7333E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 17.800 TEMP(K) = 298.93 PRESS = -237.3 Etot = -74918.0381 EKtot = 18235.7028 EPtot = -93153.7409 BOND = 704.8808 ANGLE = 2012.8227 DIHED = 793.9873 1-4 NB = 802.0117 1-4 EEL = 4183.7890 VDWAALS = 9943.0848 EELEC = -111594.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7852.2718 VIRIAL = 9418.0958 VOLUME = 305548.6506 Density = 0.9978 Ewald error estimate: 0.6172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001278 0.00(Removed) NSTEP = 4000 TIME(PS) = 18.000 TEMP(K) = 303.26 PRESS = -220.0 Etot = -75033.0983 EKtot = 18499.6747 EPtot = -93532.7731 BOND = 677.8504 ANGLE = 1950.9493 DIHED = 817.3475 1-4 NB = 797.8803 1-4 EEL = 4224.8506 VDWAALS = 10043.8508 EELEC = -112045.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7846.3732 VIRIAL = 9295.4877 VOLUME = 305027.4178 Density = 0.9995 Ewald error estimate: 0.1511E-03 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 18.200 TEMP(K) = 300.59 PRESS = -413.2 Etot = -75114.9230 EKtot = 18336.5816 EPtot = -93451.5046 BOND = 719.9331 ANGLE = 1946.2069 DIHED = 777.8742 1-4 NB = 784.2884 1-4 EEL = 4186.8183 VDWAALS = 9895.3615 EELEC = -111761.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7825.2006 VIRIAL = 10543.6591 VOLUME = 304695.8737 Density = 1.0006 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 18.400 TEMP(K) = 303.06 PRESS = -177.0 Etot = -75083.8663 EKtot = 18487.5332 EPtot = -93571.3995 BOND = 671.0043 ANGLE = 1929.1151 DIHED = 799.2320 1-4 NB = 812.9460 1-4 EEL = 4248.0617 VDWAALS = 10231.7270 EELEC = -112263.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7865.3147 VIRIAL = 9028.0010 VOLUME = 304269.6597 Density = 1.0020 Ewald error estimate: 0.4864E-05 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 18.600 TEMP(K) = 300.69 PRESS = -137.9 Etot = -75060.2074 EKtot = 18342.7182 EPtot = -93402.9256 BOND = 697.4655 ANGLE = 1953.0808 DIHED = 819.2267 1-4 NB = 816.0274 1-4 EEL = 4255.0820 VDWAALS = 9955.4790 EELEC = -111899.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7880.3004 VIRIAL = 8785.2836 VOLUME = 303865.6812 Density = 1.0034 Ewald error estimate: 0.5449E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 18.800 TEMP(K) = 298.61 PRESS = -304.0 Etot = -75309.8202 EKtot = 18215.9294 EPtot = -93525.7496 BOND = 721.7209 ANGLE = 1923.7248 DIHED = 820.8069 1-4 NB = 794.5445 1-4 EEL = 4240.7714 VDWAALS = 10036.5410 EELEC = -112063.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7811.8939 VIRIAL = 9804.0614 VOLUME = 303483.6448 Density = 1.0046 Ewald error estimate: 0.1087E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 19.000 TEMP(K) = 298.68 PRESS = -317.0 Etot = -75313.0380 EKtot = 18220.3092 EPtot = -93533.3472 BOND = 706.2853 ANGLE = 1938.6572 DIHED = 794.4416 1-4 NB = 811.6090 1-4 EEL = 4189.4741 VDWAALS = 10004.0242 EELEC = -111977.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7789.1693 VIRIAL = 9863.7153 VOLUME = 303107.5924 Density = 1.0059 Ewald error estimate: 0.5883E-04 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 19.200 TEMP(K) = 301.72 PRESS = -319.9 Etot = -75190.0348 EKtot = 18405.8861 EPtot = -93595.9209 BOND = 669.0437 ANGLE = 1975.0563 DIHED = 765.3171 1-4 NB = 796.8225 1-4 EEL = 4243.6265 VDWAALS = 9983.5788 EELEC = -112029.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7903.4949 VIRIAL = 9994.7035 VOLUME = 302788.6857 Density = 1.0069 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 19.400 TEMP(K) = 299.48 PRESS = -219.2 Etot = -75322.1332 EKtot = 18268.8915 EPtot = -93591.0247 BOND = 680.2668 ANGLE = 1937.4269 DIHED = 795.9098 1-4 NB = 804.6604 1-4 EEL = 4181.6515 VDWAALS = 9949.8319 EELEC = -111940.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7867.0437 VIRIAL = 9297.9268 VOLUME = 302387.1617 Density = 1.0083 Ewald error estimate: 0.3713E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 19.600 TEMP(K) = 299.61 PRESS = -390.6 Etot = -75232.0577 EKtot = 18277.2206 EPtot = -93509.2783 BOND = 710.1308 ANGLE = 1951.8622 DIHED = 786.0960 1-4 NB = 789.1409 1-4 EEL = 4181.4940 VDWAALS = 9983.2753 EELEC = -111911.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7744.5534 VIRIAL = 10292.1769 VOLUME = 302076.6482 Density = 1.0093 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 19.800 TEMP(K) = 299.98 PRESS = -123.9 Etot = -75381.1593 EKtot = 18299.6921 EPtot = -93680.8514 BOND = 681.1192 ANGLE = 2007.7615 DIHED = 772.9032 1-4 NB = 805.1750 1-4 EEL = 4237.4052 VDWAALS = 10308.3404 EELEC = -112493.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7891.5042 VIRIAL = 8698.4330 VOLUME = 301664.1160 Density = 1.0107 Ewald error estimate: 0.5209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001179 0.00(Removed) NSTEP = 5000 TIME(PS) = 20.000 TEMP(K) = 296.65 PRESS = 67.2 Etot = -75457.6238 EKtot = 18096.5698 EPtot = -93554.1937 BOND = 700.3125 ANGLE = 1969.0806 DIHED = 803.0865 1-4 NB = 798.5948 1-4 EEL = 4212.8468 VDWAALS = 10079.7180 EELEC = -112117.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7804.6011 VIRIAL = 7367.1665 VOLUME = 301543.5010 Density = 1.0111 Ewald error estimate: 0.1020E-03 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 20.200 TEMP(K) = 300.63 PRESS = 10.7 Etot = -75311.8959 EKtot = 18339.4051 EPtot = -93651.3010 BOND = 713.2620 ANGLE = 1950.1788 DIHED = 779.7402 1-4 NB = 840.7777 1-4 EEL = 4258.4532 VDWAALS = 10184.1052 EELEC = -112377.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7852.6957 VIRIAL = 7783.3251 VOLUME = 301215.3764 Density = 1.0122 Ewald error estimate: 0.5947E-04 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 20.400 TEMP(K) = 302.16 PRESS = -241.7 Etot = -75245.5262 EKtot = 18432.8497 EPtot = -93678.3759 BOND = 698.2476 ANGLE = 1942.2286 DIHED = 794.7255 1-4 NB = 807.0455 1-4 EEL = 4208.2557 VDWAALS = 9915.2910 EELEC = -112044.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7899.6372 VIRIAL = 9470.1424 VOLUME = 300989.7132 Density = 1.0129 Ewald error estimate: 0.1625E-03 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 20.600 TEMP(K) = 303.69 PRESS = 70.4 Etot = -75155.5063 EKtot = 18525.8062 EPtot = -93681.3126 BOND = 730.3555 ANGLE = 1945.8946 DIHED = 741.0359 1-4 NB = 794.1839 1-4 EEL = 4260.7608 VDWAALS = 10013.6279 EELEC = -112167.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7886.8287 VIRIAL = 7429.8997 VOLUME = 300726.7520 Density = 1.0138 Ewald error estimate: 0.6294E-04 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 20.800 TEMP(K) = 299.83 PRESS = -163.5 Etot = -75222.6537 EKtot = 18290.7603 EPtot = -93513.4141 BOND = 684.8504 ANGLE = 1953.0782 DIHED = 841.6593 1-4 NB = 811.6820 1-4 EEL = 4226.3157 VDWAALS = 9868.0217 EELEC = -111899.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7798.6001 VIRIAL = 8859.0626 VOLUME = 300439.4722 Density = 1.0148 Ewald error estimate: 0.8000E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 21.000 TEMP(K) = 302.23 PRESS = 177.7 Etot = -75258.4208 EKtot = 18437.0027 EPtot = -93695.4235 BOND = 723.6500 ANGLE = 1971.3914 DIHED = 794.0665 1-4 NB = 819.0204 1-4 EEL = 4130.2953 VDWAALS = 10247.0688 EELEC = -112380.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7867.4196 VIRIAL = 6715.1889 VOLUME = 300362.7469 Density = 1.0151 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 21.200 TEMP(K) = 299.32 PRESS = -173.2 Etot = -75196.1905 EKtot = 18259.4662 EPtot = -93455.6567 BOND = 681.5898 ANGLE = 2015.2950 DIHED = 791.1520 1-4 NB = 819.1582 1-4 EEL = 4216.9672 VDWAALS = 10007.3792 EELEC = -111987.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7799.5292 VIRIAL = 8922.4163 VOLUME = 300219.4837 Density = 1.0155 Ewald error estimate: 0.5409E-04 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 21.400 TEMP(K) = 302.14 PRESS = -116.0 Etot = -75281.2391 EKtot = 18431.1731 EPtot = -93712.4123 BOND = 711.1334 ANGLE = 1935.6430 DIHED = 769.9869 1-4 NB = 821.0405 1-4 EEL = 4208.5285 VDWAALS = 10171.0299 EELEC = -112329.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7840.8934 VIRIAL = 8591.8387 VOLUME = 299957.4380 Density = 1.0164 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 21.600 TEMP(K) = 301.33 PRESS = -231.7 Etot = -75417.7515 EKtot = 18382.1891 EPtot = -93799.9405 BOND = 673.7552 ANGLE = 2010.4803 DIHED = 793.1020 1-4 NB = 803.0464 1-4 EEL = 4225.4750 VDWAALS = 10049.4114 EELEC = -112355.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7798.4246 VIRIAL = 9298.8549 VOLUME = 299955.4784 Density = 1.0164 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 21.800 TEMP(K) = 303.01 PRESS = -174.9 Etot = -75274.3011 EKtot = 18484.5708 EPtot = -93758.8719 BOND = 712.6339 ANGLE = 2020.1370 DIHED = 768.2837 1-4 NB = 802.9893 1-4 EEL = 4176.2826 VDWAALS = 10303.4534 EELEC = -112542.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7923.7740 VIRIAL = 9055.5315 VOLUME = 299717.7322 Density = 1.0172 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005123 0.04(Removed) NSTEP = 6000 TIME(PS) = 22.000 TEMP(K) = 302.29 PRESS = -150.9 Etot = -75195.1527 EKtot = 18440.3447 EPtot = -93635.4974 BOND = 700.9587 ANGLE = 2049.3909 DIHED = 765.6946 1-4 NB = 806.0699 1-4 EEL = 4181.0185 VDWAALS = 10251.4087 EELEC = -112390.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7880.6177 VIRIAL = 8857.0980 VOLUME = 299683.1685 Density = 1.0174 Ewald error estimate: 0.2576E-03 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 22.200 TEMP(K) = 298.52 PRESS = -186.6 Etot = -75345.6278 EKtot = 18210.5114 EPtot = -93556.1392 BOND = 701.7990 ANGLE = 1953.0222 DIHED = 782.6328 1-4 NB = 809.3065 1-4 EEL = 4200.9499 VDWAALS = 10110.2851 EELEC = -112114.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7703.4701 VIRIAL = 8910.8500 VOLUME = 299606.7437 Density = 1.0176 Ewald error estimate: 0.7618E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 22.400 TEMP(K) = 301.95 PRESS = -87.8 Etot = -75414.5841 EKtot = 18419.9839 EPtot = -93834.5680 BOND = 713.5187 ANGLE = 1979.4122 DIHED = 774.5902 1-4 NB = 800.4126 1-4 EEL = 4208.2898 VDWAALS = 10230.3468 EELEC = -112541.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7795.0168 VIRIAL = 8362.6093 VOLUME = 299353.4213 Density = 1.0185 Ewald error estimate: 0.5338E-04 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 22.600 TEMP(K) = 301.14 PRESS = 75.8 Etot = -75423.7851 EKtot = 18370.5781 EPtot = -93794.3632 BOND = 734.2928 ANGLE = 1961.0524 DIHED = 832.9176 1-4 NB = 793.6491 1-4 EEL = 4248.0003 VDWAALS = 10186.9249 EELEC = -112551.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7863.3674 VIRIAL = 7373.1902 VOLUME = 299399.6240 Density = 1.0183 Ewald error estimate: 0.1036E-03 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 22.800 TEMP(K) = 297.45 PRESS = 23.8 Etot = -75498.2859 EKtot = 18145.0532 EPtot = -93643.3390 BOND = 729.7835 ANGLE = 1971.8109 DIHED = 792.4144 1-4 NB = 789.7820 1-4 EEL = 4227.3674 VDWAALS = 10068.7366 EELEC = -112223.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7712.8349 VIRIAL = 7558.8584 VOLUME = 299200.7372 Density = 1.0190 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 23.000 TEMP(K) = 300.23 PRESS = 122.4 Etot = -75458.1332 EKtot = 18314.5711 EPtot = -93772.7043 BOND = 710.7987 ANGLE = 1962.6549 DIHED = 791.8690 1-4 NB = 804.7475 1-4 EEL = 4215.4442 VDWAALS = 10170.5247 EELEC = -112428.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7789.3814 VIRIAL = 6998.9487 VOLUME = 299037.8787 Density = 1.0196 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 23.200 TEMP(K) = 300.96 PRESS = -110.7 Etot = -75456.8377 EKtot = 18359.3941 EPtot = -93816.2317 BOND = 702.3267 ANGLE = 1981.7196 DIHED = 806.3892 1-4 NB = 816.6609 1-4 EEL = 4207.4933 VDWAALS = 10161.0419 EELEC = -112491.8633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7810.7509 VIRIAL = 8525.7022 VOLUME = 299030.5687 Density = 1.0196 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 23.400 TEMP(K) = 301.34 PRESS = 153.3 Etot = -75476.0371 EKtot = 18382.5595 EPtot = -93858.5966 BOND = 733.3774 ANGLE = 1989.2227 DIHED = 790.4323 1-4 NB = 802.2731 1-4 EEL = 4184.9938 VDWAALS = 10182.5222 EELEC = -112541.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7898.3789 VIRIAL = 6909.3217 VOLUME = 298885.2825 Density = 1.0201 Ewald error estimate: 0.3140E-04 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 23.600 TEMP(K) = 300.25 PRESS = -209.7 Etot = -75534.2022 EKtot = 18315.9522 EPtot = -93850.1543 BOND = 720.4762 ANGLE = 1991.3142 DIHED = 809.7902 1-4 NB = 805.2357 1-4 EEL = 4208.3035 VDWAALS = 10139.4835 EELEC = -112524.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7868.7640 VIRIAL = 9221.6722 VOLUME = 298856.7655 Density = 1.0202 Ewald error estimate: 0.3591E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 23.800 TEMP(K) = 302.45 PRESS = -254.2 Etot = -75427.0483 EKtot = 18450.1668 EPtot = -93877.2151 BOND = 679.4062 ANGLE = 2009.5987 DIHED = 776.6710 1-4 NB = 810.5049 1-4 EEL = 4190.5580 VDWAALS = 10007.0828 EELEC = -112351.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7929.7714 VIRIAL = 9569.7695 VOLUME = 298790.9889 Density = 1.0204 Ewald error estimate: 0.3926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002795 0.01(Removed) NSTEP = 7000 TIME(PS) = 24.000 TEMP(K) = 301.12 PRESS = -90.7 Etot = -75515.3863 EKtot = 18368.9587 EPtot = -93884.3450 BOND = 692.5126 ANGLE = 2007.8344 DIHED = 754.5467 1-4 NB = 803.5732 1-4 EEL = 4185.4785 VDWAALS = 10247.5723 EELEC = -112575.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7853.8696 VIRIAL = 8439.1494 VOLUME = 298805.0293 Density = 1.0203 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 24.200 TEMP(K) = 300.27 PRESS = -86.3 Etot = -75441.5892 EKtot = 18317.3525 EPtot = -93758.9417 BOND = 686.5317 ANGLE = 2031.8791 DIHED = 760.2918 1-4 NB = 805.6149 1-4 EEL = 4249.4242 VDWAALS = 10059.0227 EELEC = -112351.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7958.4779 VIRIAL = 8514.8242 VOLUME = 298707.7998 Density = 1.0207 Ewald error estimate: 0.4002E-04 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 24.400 TEMP(K) = 300.87 PRESS = -169.5 Etot = -75519.0719 EKtot = 18353.9192 EPtot = -93872.9911 BOND = 639.0628 ANGLE = 1962.0277 DIHED = 781.5414 1-4 NB = 808.1428 1-4 EEL = 4220.0220 VDWAALS = 10072.6109 EELEC = -112356.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7785.5103 VIRIAL = 8878.1911 VOLUME = 298562.4509 Density = 1.0212 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 24.600 TEMP(K) = 301.45 PRESS = -109.3 Etot = -75460.0223 EKtot = 18389.1833 EPtot = -93849.2056 BOND = 688.4927 ANGLE = 1997.3962 DIHED = 773.5338 1-4 NB = 796.6053 1-4 EEL = 4239.6534 VDWAALS = 10247.8269 EELEC = -112592.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7934.5655 VIRIAL = 8639.4486 VOLUME = 298567.6218 Density = 1.0212 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 24.800 TEMP(K) = 300.77 PRESS = -65.7 Etot = -75421.8312 EKtot = 18348.0605 EPtot = -93769.8917 BOND = 683.1284 ANGLE = 1945.2580 DIHED = 778.0166 1-4 NB = 807.4833 1-4 EEL = 4224.4266 VDWAALS = 10051.7619 EELEC = -112259.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7907.0388 VIRIAL = 8330.7243 VOLUME = 298584.2835 Density = 1.0211 Ewald error estimate: 0.8949E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 25.000 TEMP(K) = 302.13 PRESS = -26.1 Etot = -75424.8868 EKtot = 18430.8720 EPtot = -93855.7588 BOND = 709.4510 ANGLE = 1950.9869 DIHED = 768.3110 1-4 NB = 811.8285 1-4 EEL = 4241.3176 VDWAALS = 10061.7374 EELEC = -112399.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7893.7385 VIRIAL = 8062.1144 VOLUME = 298305.3742 Density = 1.0221 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 25.200 TEMP(K) = 300.40 PRESS = 102.1 Etot = -75480.4871 EKtot = 18325.4384 EPtot = -93805.9255 BOND = 724.5850 ANGLE = 1933.5035 DIHED = 803.2170 1-4 NB = 793.8578 1-4 EEL = 4274.5535 VDWAALS = 10315.6364 EELEC = -112651.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7788.0341 VIRIAL = 7130.5479 VOLUME = 298329.8216 Density = 1.0220 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 25.400 TEMP(K) = 302.80 PRESS = -73.5 Etot = -75407.4900 EKtot = 18471.5589 EPtot = -93879.0489 BOND = 681.5763 ANGLE = 1960.8657 DIHED = 801.7553 1-4 NB = 827.6972 1-4 EEL = 4271.7671 VDWAALS = 10176.4305 EELEC = -112599.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7875.4986 VIRIAL = 8349.2652 VOLUME = 298413.5910 Density = 1.0217 Ewald error estimate: 0.1599E-03 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 25.600 TEMP(K) = 302.04 PRESS = -34.1 Etot = -75307.4977 EKtot = 18425.5464 EPtot = -93733.0441 BOND = 703.3982 ANGLE = 1953.5802 DIHED = 784.3270 1-4 NB = 800.8714 1-4 EEL = 4219.0635 VDWAALS = 10059.8919 EELEC = -112254.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7899.0457 VIRIAL = 8118.7838 VOLUME = 298357.7396 Density = 1.0219 Ewald error estimate: 0.1067E-03 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 25.800 TEMP(K) = 302.12 PRESS = -343.9 Etot = -75410.9877 EKtot = 18429.9793 EPtot = -93840.9671 BOND = 684.4254 ANGLE = 1970.4198 DIHED = 775.4577 1-4 NB = 795.1862 1-4 EEL = 4247.0217 VDWAALS = 9948.0195 EELEC = -112261.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8036.6503 VIRIAL = 10251.5613 VOLUME = 298256.6355 Density = 1.0222 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003425 0.02(Removed) NSTEP = 8000 TIME(PS) = 26.000 TEMP(K) = 303.07 PRESS = 34.2 Etot = -75440.9580 EKtot = 18488.1347 EPtot = -93929.0927 BOND = 680.3137 ANGLE = 1953.8292 DIHED = 802.8973 1-4 NB = 792.5073 1-4 EEL = 4261.3622 VDWAALS = 10065.6457 EELEC = -112485.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7893.3637 VIRIAL = 7673.2792 VOLUME = 298243.1490 Density = 1.0223 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 26.200 TEMP(K) = 304.37 PRESS = 128.4 Etot = -75318.7404 EKtot = 18567.6127 EPtot = -93886.3530 BOND = 696.8967 ANGLE = 2010.0616 DIHED = 793.4960 1-4 NB = 801.9967 1-4 EEL = 4215.7129 VDWAALS = 10147.2786 EELEC = -112551.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7974.7306 VIRIAL = 7148.2057 VOLUME = 298187.3872 Density = 1.0225 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 26.400 TEMP(K) = 304.56 PRESS = -108.8 Etot = -75286.2108 EKtot = 18578.8584 EPtot = -93865.0692 BOND = 715.4926 ANGLE = 1944.3746 DIHED = 791.4857 1-4 NB = 795.1785 1-4 EEL = 4184.7701 VDWAALS = 10047.3853 EELEC = -112343.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7933.7425 VIRIAL = 8634.2229 VOLUME = 298292.5101 Density = 1.0221 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 26.600 TEMP(K) = 302.16 PRESS = 77.3 Etot = -75210.5495 EKtot = 18432.7868 EPtot = -93643.3363 BOND = 709.0460 ANGLE = 1945.0299 DIHED = 796.9219 1-4 NB = 800.9303 1-4 EEL = 4231.8072 VDWAALS = 10220.5990 EELEC = -112347.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7848.3279 VIRIAL = 7350.7177 VOLUME = 298249.8831 Density = 1.0222 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 26.800 TEMP(K) = 304.64 PRESS = -61.5 Etot = -75083.3031 EKtot = 18583.8285 EPtot = -93667.1316 BOND = 662.5453 ANGLE = 1961.6194 DIHED = 785.1657 1-4 NB = 806.9759 1-4 EEL = 4248.9637 VDWAALS = 10068.8274 EELEC = -112201.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7864.7401 VIRIAL = 8260.6877 VOLUME = 298360.9297 Density = 1.0219 Ewald error estimate: 0.1239E-03 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 27.000 TEMP(K) = 302.73 PRESS = -170.1 Etot = -75141.3301 EKtot = 18467.6092 EPtot = -93608.9393 BOND = 693.0969 ANGLE = 1970.0405 DIHED = 803.5140 1-4 NB = 803.0176 1-4 EEL = 4190.3761 VDWAALS = 9946.0363 EELEC = -112015.0207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8023.0407 VIRIAL = 9118.9967 VOLUME = 298412.0177 Density = 1.0217 Ewald error estimate: 0.1816E-03 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 27.200 TEMP(K) = 304.27 PRESS = 65.6 Etot = -75263.8951 EKtot = 18561.4764 EPtot = -93825.3715 BOND = 712.6076 ANGLE = 1966.1190 DIHED = 808.0028 1-4 NB = 792.2713 1-4 EEL = 4225.0888 VDWAALS = 10168.5272 EELEC = -112497.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8069.8083 VIRIAL = 7647.4229 VOLUME = 298366.2009 Density = 1.0218 Ewald error estimate: 0.1082E-03 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 27.400 TEMP(K) = 299.99 PRESS = 61.2 Etot = -75312.1445 EKtot = 18300.1877 EPtot = -93612.3322 BOND = 689.0219 ANGLE = 1975.1141 DIHED = 787.2229 1-4 NB = 805.4611 1-4 EEL = 4242.4804 VDWAALS = 10169.5548 EELEC = -112281.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7815.6272 VIRIAL = 7421.8069 VOLUME = 298218.1236 Density = 1.0224 Ewald error estimate: 0.1182E-03 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 27.600 TEMP(K) = 303.88 PRESS = 218.0 Etot = -75224.3575 EKtot = 18537.3238 EPtot = -93761.6813 BOND = 690.2509 ANGLE = 1924.5207 DIHED = 805.1280 1-4 NB = 823.3258 1-4 EEL = 4261.3769 VDWAALS = 10349.2563 EELEC = -112615.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7881.3979 VIRIAL = 6477.0163 VOLUME = 298378.1254 Density = 1.0218 Ewald error estimate: 0.9434E-05 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 27.800 TEMP(K) = 302.87 PRESS = 111.8 Etot = -75241.4372 EKtot = 18475.7803 EPtot = -93717.2175 BOND = 733.1668 ANGLE = 1990.3889 DIHED = 802.6618 1-4 NB = 797.7802 1-4 EEL = 4215.9487 VDWAALS = 10111.7002 EELEC = -112368.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7938.5841 VIRIAL = 7217.7195 VOLUME = 298524.8566 Density = 1.0213 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004173 0.03(Removed) NSTEP = 9000 TIME(PS) = 28.000 TEMP(K) = 302.79 PRESS = -28.8 Etot = -75203.6187 EKtot = 18470.8276 EPtot = -93674.4463 BOND = 726.3537 ANGLE = 1973.8700 DIHED = 783.7011 1-4 NB = 810.4674 1-4 EEL = 4205.2200 VDWAALS = 10109.2291 EELEC = -112283.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7901.6563 VIRIAL = 8087.2840 VOLUME = 298477.2610 Density = 1.0215 Ewald error estimate: 0.6228E-04 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 28.200 TEMP(K) = 300.67 PRESS = -97.7 Etot = -75292.2079 EKtot = 18341.5449 EPtot = -93633.7528 BOND = 726.2725 ANGLE = 1933.5469 DIHED = 821.0964 1-4 NB = 796.4720 1-4 EEL = 4223.5439 VDWAALS = 10089.7678 EELEC = -112224.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7853.4441 VIRIAL = 8482.7784 VOLUME = 298344.4146 Density = 1.0219 Ewald error estimate: 0.1653E-03 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 28.400 TEMP(K) = 304.44 PRESS = -120.9 Etot = -75114.8085 EKtot = 18571.8001 EPtot = -93686.6086 BOND = 741.9038 ANGLE = 1960.9446 DIHED = 798.8728 1-4 NB = 803.2825 1-4 EEL = 4237.1111 VDWAALS = 10228.7146 EELEC = -112457.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7931.0186 VIRIAL = 8709.8445 VOLUME = 298259.8759 Density = 1.0222 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 28.600 TEMP(K) = 301.99 PRESS = 167.4 Etot = -75157.5737 EKtot = 18421.9733 EPtot = -93579.5470 BOND = 749.1754 ANGLE = 1968.3171 DIHED = 778.5487 1-4 NB = 797.9033 1-4 EEL = 4201.1629 VDWAALS = 10129.8618 EELEC = -112204.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7884.7777 VIRIAL = 6806.3391 VOLUME = 298357.4344 Density = 1.0219 Ewald error estimate: 0.9240E-04 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 28.800 TEMP(K) = 302.84 PRESS = -47.6 Etot = -75269.0913 EKtot = 18474.0184 EPtot = -93743.1097 BOND = 730.6566 ANGLE = 1922.6048 DIHED = 786.0779 1-4 NB = 815.7666 1-4 EEL = 4243.2551 VDWAALS = 10301.5819 EELEC = -112543.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7898.5891 VIRIAL = 8205.4861 VOLUME = 298350.7885 Density = 1.0219 Ewald error estimate: 0.1422E-03 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 29.000 TEMP(K) = 301.07 PRESS = 172.6 Etot = -75186.1761 EKtot = 18366.2584 EPtot = -93552.4345 BOND = 751.7642 ANGLE = 1940.5623 DIHED = 793.5982 1-4 NB = 786.3513 1-4 EEL = 4245.0229 VDWAALS = 10065.4142 EELEC = -112135.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7865.5143 VIRIAL = 6753.4435 VOLUME = 298422.0342 Density = 1.0217 Ewald error estimate: 0.7827E-05 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 29.200 TEMP(K) = 299.39 PRESS = -164.5 Etot = -75376.8456 EKtot = 18263.9250 EPtot = -93640.7705 BOND = 722.1949 ANGLE = 1995.7325 DIHED = 794.5773 1-4 NB = 797.8256 1-4 EEL = 4231.5246 VDWAALS = 10122.6552 EELEC = -112305.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7972.1240 VIRIAL = 9032.1645 VOLUME = 298371.4745 Density = 1.0218 Ewald error estimate: 0.3708E-04 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 29.400 TEMP(K) = 301.46 PRESS = 273.7 Etot = -75520.5088 EKtot = 18389.8319 EPtot = -93910.3407 BOND = 725.5351 ANGLE = 1938.9077 DIHED = 802.2876 1-4 NB = 785.1170 1-4 EEL = 4234.7541 VDWAALS = 10360.6591 EELEC = -112757.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7970.0143 VIRIAL = 6207.3577 VOLUME = 298300.1283 Density = 1.0221 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 29.600 TEMP(K) = 299.61 PRESS = -267.5 Etot = -75567.0985 EKtot = 18276.8452 EPtot = -93843.9437 BOND = 720.4200 ANGLE = 2020.9132 DIHED = 803.8600 1-4 NB = 809.4183 1-4 EEL = 4217.4360 VDWAALS = 10143.8642 EELEC = -112559.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7815.6197 VIRIAL = 9538.4241 VOLUME = 298329.3635 Density = 1.0220 Ewald error estimate: 0.6085E-04 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 29.800 TEMP(K) = 298.95 PRESS = -251.0 Etot = -75586.9641 EKtot = 18236.5090 EPtot = -93823.4731 BOND = 711.4912 ANGLE = 1949.8544 DIHED = 802.9670 1-4 NB = 812.2290 1-4 EEL = 4259.6108 VDWAALS = 10051.5711 EELEC = -112411.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7796.7235 VIRIAL = 9413.0789 VOLUME = 298222.9771 Density = 1.0223 Ewald error estimate: 0.2388E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001977 0.01(Removed) NSTEP = 10000 TIME(PS) = 30.000 TEMP(K) = 300.23 PRESS = 14.0 Etot = -75748.5467 EKtot = 18315.0096 EPtot = -94063.5564 BOND = 721.9887 ANGLE = 1957.9909 DIHED = 776.1381 1-4 NB = 810.2457 1-4 EEL = 4264.7023 VDWAALS = 10228.9786 EELEC = -112823.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7861.5031 VIRIAL = 7771.7373 VOLUME = 297942.4407 Density = 1.0233 Ewald error estimate: 0.7294E-04 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 30.200 TEMP(K) = 297.97 PRESS = -128.3 Etot = -75719.7105 EKtot = 18177.2983 EPtot = -93897.0089 BOND = 765.9915 ANGLE = 1907.5890 DIHED = 807.4608 1-4 NB = 801.4761 1-4 EEL = 4247.7661 VDWAALS = 10172.4246 EELEC = -112599.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7737.6765 VIRIAL = 8563.2626 VOLUME = 297983.6811 Density = 1.0232 Ewald error estimate: 0.1451E-03 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 30.400 TEMP(K) = 298.23 PRESS = 20.5 Etot = -75806.7353 EKtot = 18193.1336 EPtot = -93999.8689 BOND = 723.6357 ANGLE = 2009.5032 DIHED = 777.8056 1-4 NB = 796.5222 1-4 EEL = 4231.4889 VDWAALS = 10380.7204 EELEC = -112919.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7770.4731 VIRIAL = 7638.7616 VOLUME = 297931.6369 Density = 1.0233 Ewald error estimate: 0.7021E-04 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 30.600 TEMP(K) = 299.39 PRESS = 143.6 Etot = -75844.6757 EKtot = 18263.7962 EPtot = -94108.4719 BOND = 721.0177 ANGLE = 2024.5507 DIHED = 778.7847 1-4 NB = 783.7676 1-4 EEL = 4187.9578 VDWAALS = 10483.6740 EELEC = -113088.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7736.7388 VIRIAL = 6812.7521 VOLUME = 297942.5018 Density = 1.0233 Ewald error estimate: 0.1108E-03 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 30.800 TEMP(K) = 298.91 PRESS = -65.1 Etot = -75775.3258 EKtot = 18234.4184 EPtot = -94009.7442 BOND = 679.9771 ANGLE = 1981.0242 DIHED = 770.7123 1-4 NB = 794.5813 1-4 EEL = 4202.8732 VDWAALS = 10295.3565 EELEC = -112734.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7707.0994 VIRIAL = 8126.0408 VOLUME = 297842.1225 Density = 1.0236 Ewald error estimate: 0.9184E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 31.000 TEMP(K) = 300.17 PRESS = -56.3 Etot = -75782.1311 EKtot = 18310.9496 EPtot = -94093.0807 BOND = 726.0902 ANGLE = 1917.0667 DIHED = 759.2549 1-4 NB = 799.4498 1-4 EEL = 4240.3472 VDWAALS = 10022.1943 EELEC = -112557.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7802.8900 VIRIAL = 8165.1042 VOLUME = 297737.1896 Density = 1.0240 Ewald error estimate: 0.7452E-04 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 31.200 TEMP(K) = 300.21 PRESS = -103.3 Etot = -75820.4631 EKtot = 18313.8343 EPtot = -94134.2974 BOND = 643.3438 ANGLE = 1941.3129 DIHED = 774.8721 1-4 NB = 784.4904 1-4 EEL = 4291.0306 VDWAALS = 10075.8116 EELEC = -112645.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7840.7864 VIRIAL = 8504.8294 VOLUME = 297652.6052 Density = 1.0243 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 31.400 TEMP(K) = 300.44 PRESS = 98.4 Etot = -75749.9879 EKtot = 18327.5973 EPtot = -94077.5852 BOND = 727.7743 ANGLE = 1939.3807 DIHED = 787.6065 1-4 NB = 800.9976 1-4 EEL = 4219.4025 VDWAALS = 10258.9837 EELEC = -112811.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7903.6151 VIRIAL = 7271.1686 VOLUME = 297642.2451 Density = 1.0243 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 31.600 TEMP(K) = 298.66 PRESS = 32.4 Etot = -75765.2815 EKtot = 18218.8142 EPtot = -93984.0957 BOND = 696.6716 ANGLE = 1998.0583 DIHED = 774.5060 1-4 NB = 800.4520 1-4 EEL = 4239.6845 VDWAALS = 10220.1069 EELEC = -112713.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7718.3084 VIRIAL = 7509.9931 VOLUME = 297847.9889 Density = 1.0236 Ewald error estimate: 0.6891E-04 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 31.800 TEMP(K) = 299.05 PRESS = 253.4 Etot = -75681.2274 EKtot = 18242.9293 EPtot = -93924.1567 BOND = 735.7027 ANGLE = 1956.8312 DIHED = 775.1574 1-4 NB = 798.4702 1-4 EEL = 4197.5463 VDWAALS = 10408.2452 EELEC = -112796.1096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7825.6083 VIRIAL = 6196.3003 VOLUME = 297747.1561 Density = 1.0240 Ewald error estimate: 0.1023E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002277 0.01(Removed) NSTEP = 11000 TIME(PS) = 32.000 TEMP(K) = 300.18 PRESS = -122.2 Etot = -75610.9884 EKtot = 18312.0530 EPtot = -93923.0414 BOND = 711.1975 ANGLE = 1925.9711 DIHED = 797.1603 1-4 NB = 797.7143 1-4 EEL = 4231.6315 VDWAALS = 10173.8888 EELEC = -112560.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7824.2857 VIRIAL = 8610.2505 VOLUME = 297849.1701 Density = 1.0236 Ewald error estimate: 0.7320E-04 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 32.200 TEMP(K) = 301.59 PRESS = 33.0 Etot = -75631.8895 EKtot = 18397.7021 EPtot = -94029.5916 BOND = 671.1173 ANGLE = 1999.8077 DIHED = 810.4031 1-4 NB = 812.9123 1-4 EEL = 4255.2852 VDWAALS = 10193.3524 EELEC = -112772.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7838.9338 VIRIAL = 7626.5139 VOLUME = 297752.4279 Density = 1.0240 Ewald error estimate: 0.1460E-03 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 32.400 TEMP(K) = 300.14 PRESS = 56.8 Etot = -75663.6476 EKtot = 18309.1998 EPtot = -93972.8474 BOND = 710.9832 ANGLE = 1941.4913 DIHED = 832.5534 1-4 NB = 793.7589 1-4 EEL = 4195.8603 VDWAALS = 10416.5182 EELEC = -112864.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7909.7906 VIRIAL = 7544.6451 VOLUME = 297819.1477 Density = 1.0237 Ewald error estimate: 0.3757E-05 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 32.600 TEMP(K) = 300.95 PRESS = 42.3 Etot = -75626.4154 EKtot = 18358.6578 EPtot = -93985.0731 BOND = 723.2021 ANGLE = 1961.8341 DIHED = 775.3025 1-4 NB = 803.7553 1-4 EEL = 4231.1368 VDWAALS = 9980.3213 EELEC = -112460.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7832.9139 VIRIAL = 7561.0067 VOLUME = 297869.7325 Density = 1.0235 Ewald error estimate: 0.7861E-06 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 32.800 TEMP(K) = 298.12 PRESS = 369.3 Etot = -75553.3759 EKtot = 18186.3129 EPtot = -93739.6888 BOND = 712.2469 ANGLE = 1986.1924 DIHED = 754.5819 1-4 NB = 812.6212 1-4 EEL = 4273.0134 VDWAALS = 10563.2694 EELEC = -112841.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7751.6119 VIRIAL = 5376.1119 VOLUME = 297900.5547 Density = 1.0234 Ewald error estimate: 0.1181E-03 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 33.000 TEMP(K) = 299.24 PRESS = 18.6 Etot = -75762.1989 EKtot = 18254.5920 EPtot = -94016.7910 BOND = 694.5177 ANGLE = 2002.0738 DIHED = 759.1738 1-4 NB = 809.2567 1-4 EEL = 4243.5399 VDWAALS = 10517.6628 EELEC = -113043.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7888.7874 VIRIAL = 7768.9180 VOLUME = 298132.8075 Density = 1.0226 Ewald error estimate: 0.2298E-03 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 33.200 TEMP(K) = 299.51 PRESS = 6.3 Etot = -75850.4384 EKtot = 18271.2226 EPtot = -94121.6610 BOND = 711.4799 ANGLE = 1952.3214 DIHED = 772.8625 1-4 NB = 802.4811 1-4 EEL = 4237.4965 VDWAALS = 10188.6043 EELEC = -112786.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7798.2351 VIRIAL = 7757.4320 VOLUME = 298167.8926 Density = 1.0225 Ewald error estimate: 0.8923E-04 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 33.400 TEMP(K) = 298.76 PRESS = -76.3 Etot = -75871.3402 EKtot = 18225.3628 EPtot = -94096.7031 BOND = 699.9980 ANGLE = 1990.7771 DIHED = 755.1963 1-4 NB = 808.1309 1-4 EEL = 4202.4708 VDWAALS = 10112.6312 EELEC = -112665.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7794.9971 VIRIAL = 8285.9591 VOLUME = 297981.9044 Density = 1.0232 Ewald error estimate: 0.3100E-04 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 33.600 TEMP(K) = 298.57 PRESS = -130.9 Etot = -75824.0575 EKtot = 18213.5467 EPtot = -94037.6042 BOND = 693.4631 ANGLE = 1954.5501 DIHED = 794.9629 1-4 NB = 813.4993 1-4 EEL = 4273.1549 VDWAALS = 9950.1559 EELEC = -112517.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7802.0357 VIRIAL = 8643.9496 VOLUME = 297810.8765 Density = 1.0238 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 33.800 TEMP(K) = 300.66 PRESS = 53.1 Etot = -75821.3615 EKtot = 18341.1179 EPtot = -94162.4793 BOND = 740.3363 ANGLE = 1929.8168 DIHED = 777.8191 1-4 NB = 795.7557 1-4 EEL = 4248.8335 VDWAALS = 10171.7865 EELEC = -112826.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7835.5903 VIRIAL = 7494.3805 VOLUME = 297590.3976 Density = 1.0245 Ewald error estimate: 0.1305E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004527 0.03(Removed) NSTEP = 12000 TIME(PS) = 34.000 TEMP(K) = 301.20 PRESS = -21.9 Etot = -75807.9226 EKtot = 18374.1803 EPtot = -94182.1028 BOND = 694.5015 ANGLE = 1978.9490 DIHED = 779.3606 1-4 NB = 804.6271 1-4 EEL = 4249.6482 VDWAALS = 10326.3498 EELEC = -113015.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7869.9196 VIRIAL = 8010.8284 VOLUME = 297626.6298 Density = 1.0244 Ewald error estimate: 0.5788E-04 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 34.200 TEMP(K) = 300.31 PRESS = 21.0 Etot = -75732.7619 EKtot = 18319.6102 EPtot = -94052.3721 BOND = 728.4537 ANGLE = 1976.5356 DIHED = 770.1009 1-4 NB = 795.2444 1-4 EEL = 4201.1897 VDWAALS = 10115.7484 EELEC = -112639.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7841.4908 VIRIAL = 7706.4705 VOLUME = 297584.3533 Density = 1.0245 Ewald error estimate: 0.6524E-04 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 34.400 TEMP(K) = 297.92 PRESS = 55.0 Etot = -75927.7792 EKtot = 18173.8413 EPtot = -94101.6205 BOND = 732.3914 ANGLE = 1979.8357 DIHED = 759.2844 1-4 NB = 792.5226 1-4 EEL = 4242.7057 VDWAALS = 10371.0120 EELEC = -112979.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7743.6730 VIRIAL = 7390.1629 VOLUME = 297490.9555 Density = 1.0249 Ewald error estimate: 0.1021E-06 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 34.600 TEMP(K) = 302.34 PRESS = -179.9 Etot = -75805.4960 EKtot = 18443.6444 EPtot = -94249.1404 BOND = 688.4003 ANGLE = 1958.2592 DIHED = 781.3093 1-4 NB = 773.2613 1-4 EEL = 4260.7499 VDWAALS = 10339.4179 EELEC = -113050.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7863.6001 VIRIAL = 9018.9747 VOLUME = 297513.6488 Density = 1.0248 Ewald error estimate: 0.6803E-04 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 34.800 TEMP(K) = 297.98 PRESS = -2.0 Etot = -75934.8850 EKtot = 18177.7677 EPtot = -94112.6527 BOND = 699.7865 ANGLE = 1987.4401 DIHED = 775.5025 1-4 NB = 810.2490 1-4 EEL = 4280.2777 VDWAALS = 10281.8776 EELEC = -112947.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7785.1791 VIRIAL = 7798.3225 VOLUME = 297451.9329 Density = 1.0250 Ewald error estimate: 0.5818E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 35.000 TEMP(K) = 298.83 PRESS = -140.4 Etot = -75922.6070 EKtot = 18229.3339 EPtot = -94151.9410 BOND = 744.8337 ANGLE = 1988.7950 DIHED = 775.7482 1-4 NB = 790.6135 1-4 EEL = 4187.1476 VDWAALS = 10132.6518 EELEC = -112771.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7735.6723 VIRIAL = 8637.7484 VOLUME = 297471.8186 Density = 1.0249 Ewald error estimate: 0.1119E-03 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 35.200 TEMP(K) = 300.48 PRESS = -123.3 Etot = -75923.6792 EKtot = 18330.4027 EPtot = -94254.0819 BOND = 685.9683 ANGLE = 1956.8391 DIHED = 773.1152 1-4 NB = 814.9387 1-4 EEL = 4272.5831 VDWAALS = 10184.6521 EELEC = -112942.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7833.4979 VIRIAL = 8625.1121 VOLUME = 297351.8181 Density = 1.0253 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 35.400 TEMP(K) = 298.08 PRESS = -182.3 Etot = -75886.7628 EKtot = 18183.7706 EPtot = -94070.5334 BOND = 721.9294 ANGLE = 1997.5264 DIHED = 768.0232 1-4 NB = 814.7995 1-4 EEL = 4220.3507 VDWAALS = 10232.5276 EELEC = -112825.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7806.1009 VIRIAL = 8976.7587 VOLUME = 297466.7533 Density = 1.0249 Ewald error estimate: 0.4095E-05 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 35.600 TEMP(K) = 299.04 PRESS = -131.3 Etot = -75899.0537 EKtot = 18242.3918 EPtot = -94141.4455 BOND = 728.7157 ANGLE = 1965.6951 DIHED = 767.3394 1-4 NB = 805.4675 1-4 EEL = 4210.1901 VDWAALS = 10072.0773 EELEC = -112690.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7855.3709 VIRIAL = 8698.5510 VOLUME = 297510.0238 Density = 1.0248 Ewald error estimate: 0.7213E-04 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 35.800 TEMP(K) = 298.04 PRESS = -32.8 Etot = -75818.6082 EKtot = 18181.2352 EPtot = -93999.8434 BOND = 672.8975 ANGLE = 2010.2720 DIHED = 776.6374 1-4 NB = 803.3808 1-4 EEL = 4248.6686 VDWAALS = 10374.5028 EELEC = -112886.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7829.6977 VIRIAL = 8040.6612 VOLUME = 297449.0969 Density = 1.0250 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002298 0.01(Removed) NSTEP = 13000 TIME(PS) = 36.000 TEMP(K) = 298.10 PRESS = -112.3 Etot = -75957.9203 EKtot = 18185.1167 EPtot = -94143.0371 BOND = 744.4970 ANGLE = 1981.1451 DIHED = 786.4119 1-4 NB = 800.2720 1-4 EEL = 4302.8745 VDWAALS = 10371.1075 EELEC = -113129.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7787.3941 VIRIAL = 8508.8137 VOLUME = 297516.5228 Density = 1.0248 Ewald error estimate: 0.1899E-03 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 36.200 TEMP(K) = 296.76 PRESS = -209.4 Etot = -75955.5863 EKtot = 18103.0704 EPtot = -94058.6567 BOND = 709.9088 ANGLE = 1988.7948 DIHED = 771.8268 1-4 NB = 803.9764 1-4 EEL = 4313.1324 VDWAALS = 10114.6435 EELEC = -112760.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7716.0507 VIRIAL = 9061.0223 VOLUME = 297541.9704 Density = 1.0247 Ewald error estimate: 0.1374E-03 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 36.400 TEMP(K) = 299.65 PRESS = -24.2 Etot = -75897.4322 EKtot = 18279.2314 EPtot = -94176.6636 BOND = 670.4656 ANGLE = 1996.3679 DIHED = 787.2133 1-4 NB = 807.1094 1-4 EEL = 4267.7426 VDWAALS = 10450.0214 EELEC = -113155.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7774.7410 VIRIAL = 7930.0792 VOLUME = 297507.1337 Density = 1.0248 Ewald error estimate: 0.2677E-04 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 36.600 TEMP(K) = 301.44 PRESS = -265.4 Etot = -75933.0616 EKtot = 18388.5254 EPtot = -94321.5870 BOND = 700.7488 ANGLE = 1952.0641 DIHED = 779.8969 1-4 NB = 791.6193 1-4 EEL = 4243.9645 VDWAALS = 10084.2378 EELEC = -112874.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7915.1070 VIRIAL = 9620.1722 VOLUME = 297524.7506 Density = 1.0247 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 36.800 TEMP(K) = 300.32 PRESS = 68.2 Etot = -75922.4079 EKtot = 18320.0637 EPtot = -94242.4715 BOND = 672.1485 ANGLE = 1937.1740 DIHED = 790.4016 1-4 NB = 808.7553 1-4 EEL = 4247.8007 VDWAALS = 10161.9481 EELEC = -112860.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7893.6683 VIRIAL = 7455.6046 VOLUME = 297390.7669 Density = 1.0252 Ewald error estimate: 0.1081E-03 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 37.000 TEMP(K) = 298.60 PRESS = 143.4 Etot = -75918.3617 EKtot = 18215.6437 EPtot = -94134.0055 BOND = 728.4362 ANGLE = 1971.7760 DIHED = 756.1129 1-4 NB = 789.4332 1-4 EEL = 4226.3212 VDWAALS = 10359.8432 EELEC = -112965.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7869.5522 VIRIAL = 6948.8530 VOLUME = 297362.1752 Density = 1.0253 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 37.200 TEMP(K) = 299.16 PRESS = 34.0 Etot = -75980.5936 EKtot = 18249.8186 EPtot = -94230.4122 BOND = 714.5094 ANGLE = 1914.2779 DIHED = 766.0040 1-4 NB = 815.9746 1-4 EEL = 4248.1956 VDWAALS = 10353.8376 EELEC = -113043.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7796.1322 VIRIAL = 7577.6561 VOLUME = 297440.8891 Density = 1.0250 Ewald error estimate: 0.9892E-04 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 37.400 TEMP(K) = 299.63 PRESS = 19.8 Etot = -75944.3372 EKtot = 18278.0147 EPtot = -94222.3519 BOND = 725.3007 ANGLE = 2032.9810 DIHED = 762.8404 1-4 NB = 797.5791 1-4 EEL = 4181.3893 VDWAALS = 10354.8927 EELEC = -113077.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7868.6734 VIRIAL = 7741.3564 VOLUME = 297426.1378 Density = 1.0251 Ewald error estimate: 0.1042E-03 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 37.600 TEMP(K) = 298.74 PRESS = 152.8 Etot = -75923.6805 EKtot = 18223.8616 EPtot = -94147.5421 BOND = 687.9471 ANGLE = 2033.9286 DIHED = 786.4046 1-4 NB = 784.7547 1-4 EEL = 4214.0030 VDWAALS = 10515.6081 EELEC = -113170.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7738.4863 VIRIAL = 6756.9752 VOLUME = 297574.4151 Density = 1.0246 Ewald error estimate: 0.1552E-03 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 37.800 TEMP(K) = 297.63 PRESS = -1.5 Etot = -75966.2910 EKtot = 18156.1371 EPtot = -94122.4282 BOND = 708.0495 ANGLE = 1947.8762 DIHED = 782.3689 1-4 NB = 817.7822 1-4 EEL = 4252.8988 VDWAALS = 10314.9986 EELEC = -112946.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7857.9426 VIRIAL = 7867.4747 VOLUME = 297590.0125 Density = 1.0245 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003749 0.02(Removed) NSTEP = 14000 TIME(PS) = 38.000 TEMP(K) = 297.71 PRESS = 54.8 Etot = -76105.3616 EKtot = 18160.8746 EPtot = -94266.2362 BOND = 729.9232 ANGLE = 1941.3963 DIHED = 762.8586 1-4 NB = 807.2620 1-4 EEL = 4243.0303 VDWAALS = 10262.3439 EELEC = -113013.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7717.9486 VIRIAL = 7365.8957 VOLUME = 297543.0738 Density = 1.0247 Ewald error estimate: 0.3233E-04 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 38.200 TEMP(K) = 301.04 PRESS = -99.0 Etot = -75869.1195 EKtot = 18364.2607 EPtot = -94233.3802 BOND = 708.2178 ANGLE = 2008.7663 DIHED = 755.0188 1-4 NB = 803.2929 1-4 EEL = 4240.6564 VDWAALS = 10321.1482 EELEC = -113070.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7863.0542 VIRIAL = 8498.4535 VOLUME = 297346.6645 Density = 1.0253 Ewald error estimate: 0.1308E-03 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 38.400 TEMP(K) = 298.58 PRESS = -64.8 Etot = -75929.5919 EKtot = 18214.1742 EPtot = -94143.7661 BOND = 696.7161 ANGLE = 1923.5757 DIHED = 753.6357 1-4 NB = 831.0571 1-4 EEL = 4302.5059 VDWAALS = 10357.4084 EELEC = -113008.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7751.8873 VIRIAL = 8168.0797 VOLUME = 297395.9475 Density = 1.0252 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 38.600 TEMP(K) = 298.33 PRESS = -214.6 Etot = -76010.5091 EKtot = 18199.1880 EPtot = -94209.6971 BOND = 706.0137 ANGLE = 1939.3554 DIHED = 799.6895 1-4 NB = 786.3498 1-4 EEL = 4231.9203 VDWAALS = 10201.9197 EELEC = -112874.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7693.6785 VIRIAL = 9071.5143 VOLUME = 297379.7373 Density = 1.0252 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 38.800 TEMP(K) = 300.48 PRESS = -271.8 Etot = -75981.6876 EKtot = 18330.1308 EPtot = -94311.8184 BOND = 689.0866 ANGLE = 1948.2189 DIHED = 760.5933 1-4 NB = 817.8421 1-4 EEL = 4271.3183 VDWAALS = 10068.9236 EELEC = -112867.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7850.5436 VIRIAL = 9595.3143 VOLUME = 297311.0403 Density = 1.0255 Ewald error estimate: 0.1775E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 39.000 TEMP(K) = 296.57 PRESS = -327.6 Etot = -76085.3104 EKtot = 18091.4853 EPtot = -94176.7958 BOND = 629.8773 ANGLE = 1929.1004 DIHED = 788.0446 1-4 NB = 817.1098 1-4 EEL = 4305.0974 VDWAALS = 10139.1172 EELEC = -112785.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7720.2268 VIRIAL = 9821.9331 VOLUME = 297133.8570 Density = 1.0261 Ewald error estimate: 0.6876E-04 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 39.200 TEMP(K) = 297.76 PRESS = -4.6 Etot = -76106.4094 EKtot = 18163.9325 EPtot = -94270.3419 BOND = 687.6053 ANGLE = 1951.1178 DIHED = 761.1064 1-4 NB = 787.3906 1-4 EEL = 4276.9370 VDWAALS = 10187.2732 EELEC = -112921.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7708.7103 VIRIAL = 7738.1227 VOLUME = 297133.1147 Density = 1.0261 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 39.400 TEMP(K) = 300.33 PRESS = 33.4 Etot = -76040.2261 EKtot = 18321.2764 EPtot = -94361.5025 BOND = 703.1841 ANGLE = 1934.8340 DIHED = 788.0707 1-4 NB = 793.9234 1-4 EEL = 4234.3793 VDWAALS = 10190.5096 EELEC = -113006.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7839.0736 VIRIAL = 7624.5357 VOLUME = 297071.0250 Density = 1.0263 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 39.600 TEMP(K) = 298.53 PRESS = -156.8 Etot = -76004.0790 EKtot = 18210.9264 EPtot = -94215.0054 BOND = 670.7995 ANGLE = 1952.1345 DIHED = 760.9154 1-4 NB = 827.3411 1-4 EEL = 4251.7529 VDWAALS = 10087.1260 EELEC = -112765.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7764.5624 VIRIAL = 8769.8652 VOLUME = 296976.6542 Density = 1.0266 Ewald error estimate: 0.6870E-04 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 39.800 TEMP(K) = 298.95 PRESS = 50.0 Etot = -76141.0384 EKtot = 18236.7216 EPtot = -94377.7600 BOND = 715.6282 ANGLE = 1949.8208 DIHED = 796.5256 1-4 NB = 826.8628 1-4 EEL = 4261.8130 VDWAALS = 10295.4894 EELEC = -113223.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7721.7354 VIRIAL = 7401.0723 VOLUME = 297069.9891 Density = 1.0263 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004023 0.02(Removed) NSTEP = 15000 TIME(PS) = 40.000 TEMP(K) = 296.99 PRESS = 31.9 Etot = -76083.1963 EKtot = 18117.3059 EPtot = -94200.5022 BOND = 713.0665 ANGLE = 1941.9171 DIHED = 793.1081 1-4 NB = 794.3298 1-4 EEL = 4283.6746 VDWAALS = 10328.2812 EELEC = -113054.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7752.3912 VIRIAL = 7547.9580 VOLUME = 296948.2413 Density = 1.0267 Ewald error estimate: 0.4580E-05 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 40.200 TEMP(K) = 299.68 PRESS = 184.2 Etot = -75998.4075 EKtot = 18281.5225 EPtot = -94279.9300 BOND = 698.5453 ANGLE = 1945.9854 DIHED = 781.0399 1-4 NB = 783.2309 1-4 EEL = 4256.0264 VDWAALS = 10444.6049 EELEC = -113189.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7897.3035 VIRIAL = 6716.1037 VOLUME = 297001.0194 Density = 1.0265 Ewald error estimate: 0.6634E-04 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 40.400 TEMP(K) = 300.80 PRESS = -65.0 Etot = -76015.3060 EKtot = 18349.7509 EPtot = -94365.0569 BOND = 678.0369 ANGLE = 2025.8374 DIHED = 744.0106 1-4 NB = 795.9279 1-4 EEL = 4250.0523 VDWAALS = 10343.4475 EELEC = -113202.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.6299 VIRIAL = 8261.8011 VOLUME = 297159.6450 Density = 1.0260 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 40.600 TEMP(K) = 297.64 PRESS = -130.9 Etot = -75928.0773 EKtot = 18156.8967 EPtot = -94084.9740 BOND = 713.8888 ANGLE = 1967.5433 DIHED = 788.4920 1-4 NB = 802.7535 1-4 EEL = 4311.9854 VDWAALS = 10167.3008 EELEC = -112836.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7768.6444 VIRIAL = 8608.3234 VOLUME = 297066.3376 Density = 1.0263 Ewald error estimate: 0.1651E-03 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 40.800 TEMP(K) = 299.02 PRESS = -132.8 Etot = -75983.6596 EKtot = 18240.9813 EPtot = -94224.6409 BOND = 718.0847 ANGLE = 1999.4175 DIHED = 798.9444 1-4 NB = 803.0565 1-4 EEL = 4230.1577 VDWAALS = 10135.8260 EELEC = -112910.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7878.1187 VIRIAL = 8730.0486 VOLUME = 297025.4390 Density = 1.0265 Ewald error estimate: 0.6191E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 41.000 TEMP(K) = 297.42 PRESS = 95.1 Etot = -76075.4729 EKtot = 18143.5416 EPtot = -94219.0145 BOND = 710.7276 ANGLE = 1968.8848 DIHED = 776.4140 1-4 NB = 803.3650 1-4 EEL = 4236.1988 VDWAALS = 10220.4844 EELEC = -112935.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7755.5103 VIRIAL = 7145.6098 VOLUME = 297050.2832 Density = 1.0264 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 41.200 TEMP(K) = 297.36 PRESS = -167.1 Etot = -76069.0555 EKtot = 18140.0120 EPtot = -94209.0675 BOND = 718.6408 ANGLE = 1959.3357 DIHED = 770.3820 1-4 NB = 797.6890 1-4 EEL = 4200.2865 VDWAALS = 10245.8250 EELEC = -112901.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7768.9956 VIRIAL = 8840.6345 VOLUME = 296954.9328 Density = 1.0267 Ewald error estimate: 0.6352E-04 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 41.400 TEMP(K) = 301.73 PRESS = 324.1 Etot = -75918.5504 EKtot = 18406.4781 EPtot = -94325.0285 BOND = 719.3466 ANGLE = 2000.4696 DIHED = 758.2923 1-4 NB = 793.7402 1-4 EEL = 4217.4852 VDWAALS = 10447.8347 EELEC = -113262.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7924.9740 VIRIAL = 5846.6374 VOLUME = 297006.3750 Density = 1.0265 Ewald error estimate: 0.1319E-03 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 41.600 TEMP(K) = 300.64 PRESS = -169.8 Etot = -75726.1367 EKtot = 18339.6038 EPtot = -94065.7405 BOND = 698.3222 ANGLE = 1977.3860 DIHED = 812.8033 1-4 NB = 810.1962 1-4 EEL = 4248.8376 VDWAALS = 10106.8672 EELEC = -112720.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7737.4162 VIRIAL = 8826.4059 VOLUME = 297035.5452 Density = 1.0264 Ewald error estimate: 0.1339E-03 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 41.800 TEMP(K) = 300.03 PRESS = 159.4 Etot = -75826.4327 EKtot = 18302.5323 EPtot = -94128.9651 BOND = 706.0552 ANGLE = 1984.7280 DIHED = 782.0282 1-4 NB = 800.3797 1-4 EEL = 4217.9184 VDWAALS = 10442.6894 EELEC = -113062.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7802.2275 VIRIAL = 6780.3979 VOLUME = 296964.4420 Density = 1.0267 Ewald error estimate: 0.1169E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004396 0.03(Removed) NSTEP = 16000 TIME(PS) = 42.000 TEMP(K) = 300.67 PRESS = -158.4 Etot = -75948.1827 EKtot = 18341.8134 EPtot = -94289.9961 BOND = 702.1335 ANGLE = 1926.0727 DIHED = 782.2452 1-4 NB = 804.5578 1-4 EEL = 4269.2784 VDWAALS = 10232.4465 EELEC = -113006.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7765.7605 VIRIAL = 8781.7721 VOLUME = 297005.4381 Density = 1.0265 Ewald error estimate: 0.8235E-05 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 42.200 TEMP(K) = 299.44 PRESS = 123.4 Etot = -75866.0522 EKtot = 18266.4480 EPtot = -94132.5002 BOND = 714.1523 ANGLE = 1984.4278 DIHED = 789.9138 1-4 NB = 800.7459 1-4 EEL = 4255.9002 VDWAALS = 10313.6868 EELEC = -112991.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7878.5402 VIRIAL = 7087.4187 VOLUME = 297033.0317 Density = 1.0264 Ewald error estimate: 0.2381E-03 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 42.400 TEMP(K) = 297.57 PRESS = 271.3 Etot = -75939.7612 EKtot = 18152.7642 EPtot = -94092.5253 BOND = 694.3699 ANGLE = 2018.8041 DIHED = 799.9565 1-4 NB = 806.9319 1-4 EEL = 4245.7613 VDWAALS = 10426.4332 EELEC = -113084.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7806.2820 VIRIAL = 6064.9583 VOLUME = 297256.7071 Density = 1.0257 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 42.600 TEMP(K) = 296.68 PRESS = 226.2 Etot = -76025.2592 EKtot = 18098.3095 EPtot = -94123.5687 BOND = 722.7246 ANGLE = 1947.0399 DIHED = 777.1129 1-4 NB = 788.4133 1-4 EEL = 4228.3071 VDWAALS = 10550.4398 EELEC = -113137.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7660.0825 VIRIAL = 6207.9198 VOLUME = 297341.4169 Density = 1.0254 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 42.800 TEMP(K) = 299.94 PRESS = -83.4 Etot = -75920.2026 EKtot = 18297.1674 EPtot = -94217.3701 BOND = 698.8621 ANGLE = 2010.7647 DIHED = 812.0492 1-4 NB = 789.4651 1-4 EEL = 4217.1958 VDWAALS = 10225.0862 EELEC = -112970.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7864.0535 VIRIAL = 8399.2634 VOLUME = 297289.0620 Density = 1.0255 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 43.000 TEMP(K) = 300.42 PRESS = 98.8 Etot = -75819.8064 EKtot = 18326.5234 EPtot = -94146.3298 BOND = 685.2116 ANGLE = 1978.3392 DIHED = 766.2678 1-4 NB = 793.4758 1-4 EEL = 4235.4869 VDWAALS = 10266.4441 EELEC = -112871.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7875.0137 VIRIAL = 7240.5796 VOLUME = 297262.3252 Density = 1.0256 Ewald error estimate: 0.5573E-04 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 43.200 TEMP(K) = 302.17 PRESS = 50.7 Etot = -75772.5356 EKtot = 18433.0748 EPtot = -94205.6104 BOND = 729.3545 ANGLE = 1937.2061 DIHED = 826.6402 1-4 NB = 790.4998 1-4 EEL = 4237.7105 VDWAALS = 10240.1417 EELEC = -112967.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7869.2908 VIRIAL = 7543.8888 VOLUME = 297172.2947 Density = 1.0260 Ewald error estimate: 0.7484E-04 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 43.400 TEMP(K) = 300.81 PRESS = -189.4 Etot = -75779.2158 EKtot = 18350.2112 EPtot = -94129.4270 BOND = 719.7938 ANGLE = 1967.3196 DIHED = 785.5635 1-4 NB = 798.8641 1-4 EEL = 4184.2704 VDWAALS = 10026.4533 EELEC = -112611.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7768.6630 VIRIAL = 8983.8284 VOLUME = 297153.1247 Density = 1.0260 Ewald error estimate: 0.7414E-04 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 43.600 TEMP(K) = 301.09 PRESS = 366.7 Etot = -75819.6499 EKtot = 18367.6078 EPtot = -94187.2578 BOND = 716.7657 ANGLE = 1992.9864 DIHED = 774.8127 1-4 NB = 809.0057 1-4 EEL = 4246.7109 VDWAALS = 10609.5370 EELEC = -113337.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7820.5811 VIRIAL = 5467.9907 VOLUME = 297100.8872 Density = 1.0262 Ewald error estimate: 0.3070E-04 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 43.800 TEMP(K) = 299.81 PRESS = -64.8 Etot = -75735.5884 EKtot = 18289.1582 EPtot = -94024.7467 BOND = 673.2895 ANGLE = 2008.0370 DIHED = 790.9543 1-4 NB = 822.1025 1-4 EEL = 4237.8586 VDWAALS = 10102.9073 EELEC = -112659.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7778.1520 VIRIAL = 8194.1000 VOLUME = 297338.1962 Density = 1.0254 Ewald error estimate: 0.1077E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005387 0.04(Removed) NSTEP = 17000 TIME(PS) = 44.000 TEMP(K) = 300.74 PRESS = 52.0 Etot = -75697.9499 EKtot = 18346.0776 EPtot = -94044.0275 BOND = 719.0870 ANGLE = 1946.5215 DIHED = 814.6150 1-4 NB = 806.6500 1-4 EEL = 4216.5044 VDWAALS = 10245.4603 EELEC = -112792.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7869.1590 VIRIAL = 7535.3764 VOLUME = 297359.9341 Density = 1.0253 Ewald error estimate: 0.1250E-03 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 44.200 TEMP(K) = 299.41 PRESS = -0.2 Etot = -75757.6207 EKtot = 18264.8349 EPtot = -94022.4556 BOND = 707.2588 ANGLE = 1994.8079 DIHED = 794.5255 1-4 NB = 797.7960 1-4 EEL = 4212.4505 VDWAALS = 10041.0651 EELEC = -112570.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7781.3733 VIRIAL = 7782.4931 VOLUME = 297315.2523 Density = 1.0255 Ewald error estimate: 0.3490E-05 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 44.400 TEMP(K) = 301.99 PRESS = 125.7 Etot = -75635.5970 EKtot = 18422.0410 EPtot = -94057.6380 BOND = 695.9293 ANGLE = 1953.5465 DIHED = 804.4176 1-4 NB = 805.4883 1-4 EEL = 4225.9387 VDWAALS = 10381.5889 EELEC = -112924.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7824.7173 VIRIAL = 7018.1460 VOLUME = 297262.9058 Density = 1.0256 Ewald error estimate: 0.4047E-04 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 44.600 TEMP(K) = 300.42 PRESS = 204.0 Etot = -75566.5472 EKtot = 18326.5190 EPtot = -93893.0662 BOND = 743.2752 ANGLE = 1973.3029 DIHED = 804.0997 1-4 NB = 799.4189 1-4 EEL = 4232.4269 VDWAALS = 10423.1215 EELEC = -112868.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7777.0265 VIRIAL = 6467.6232 VOLUME = 297320.7133 Density = 1.0254 Ewald error estimate: 0.1393E-03 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 44.800 TEMP(K) = 302.83 PRESS = 86.8 Etot = -75555.0778 EKtot = 18473.3046 EPtot = -94028.3824 BOND = 732.8349 ANGLE = 1952.3681 DIHED = 767.0560 1-4 NB = 791.8159 1-4 EEL = 4254.0136 VDWAALS = 10307.8380 EELEC = -112834.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7871.5956 VIRIAL = 7314.3811 VOLUME = 297398.6097 Density = 1.0252 Ewald error estimate: 0.5612E-04 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 45.000 TEMP(K) = 301.19 PRESS = -78.2 Etot = -75664.0772 EKtot = 18373.3640 EPtot = -94037.4412 BOND = 695.0508 ANGLE = 2010.4299 DIHED = 775.2985 1-4 NB = 800.5613 1-4 EEL = 4203.5173 VDWAALS = 10088.8578 EELEC = -112611.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7772.2892 VIRIAL = 8274.1084 VOLUME = 297371.9151 Density = 1.0253 Ewald error estimate: 0.3205E-04 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 45.200 TEMP(K) = 301.19 PRESS = -6.7 Etot = -75569.4677 EKtot = 18373.5688 EPtot = -93943.0365 BOND = 735.8550 ANGLE = 1960.5975 DIHED = 780.6980 1-4 NB = 831.6834 1-4 EEL = 4220.0294 VDWAALS = 10365.5206 EELEC = -112837.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7865.3480 VIRIAL = 7908.3671 VOLUME = 297419.5149 Density = 1.0251 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 45.400 TEMP(K) = 302.66 PRESS = 42.2 Etot = -75524.5329 EKtot = 18463.0293 EPtot = -93987.5622 BOND = 698.7729 ANGLE = 1993.2404 DIHED = 799.6475 1-4 NB = 806.6375 1-4 EEL = 4283.0673 VDWAALS = 10259.8302 EELEC = -112828.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7904.4841 VIRIAL = 7633.2523 VOLUME = 297421.1785 Density = 1.0251 Ewald error estimate: 0.7419E-04 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 45.600 TEMP(K) = 301.85 PRESS = 144.0 Etot = -75688.3616 EKtot = 18413.8851 EPtot = -94102.2467 BOND = 709.3192 ANGLE = 1974.8264 DIHED = 781.3115 1-4 NB = 808.3677 1-4 EEL = 4175.5928 VDWAALS = 10375.1105 EELEC = -112926.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7853.0565 VIRIAL = 6928.1290 VOLUME = 297529.1736 Density = 1.0247 Ewald error estimate: 0.4242E-04 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 45.800 TEMP(K) = 302.94 PRESS = -300.1 Etot = -75591.0315 EKtot = 18480.0210 EPtot = -94071.0525 BOND = 711.1341 ANGLE = 1992.6186 DIHED = 782.9339 1-4 NB = 821.8849 1-4 EEL = 4240.3439 VDWAALS = 9990.2857 EELEC = -112610.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7884.9548 VIRIAL = 9812.8804 VOLUME = 297523.0498 Density = 1.0247 Ewald error estimate: 0.1086E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001326 0.00(Removed) NSTEP = 18000 TIME(PS) = 46.000 TEMP(K) = 299.93 PRESS = 182.4 Etot = -75733.2966 EKtot = 18296.4102 EPtot = -94029.7068 BOND = 721.2160 ANGLE = 1989.6247 DIHED = 783.0798 1-4 NB = 803.2566 1-4 EEL = 4207.7880 VDWAALS = 10207.3654 EELEC = -112742.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7910.1786 VIRIAL = 6738.7373 VOLUME = 297427.9189 Density = 1.0251 Ewald error estimate: 0.5127E-05 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 46.200 TEMP(K) = 300.16 PRESS = 79.1 Etot = -75687.3780 EKtot = 18310.6383 EPtot = -93998.0163 BOND = 716.0164 ANGLE = 1961.1493 DIHED = 759.3412 1-4 NB = 816.4897 1-4 EEL = 4238.6739 VDWAALS = 10241.8121 EELEC = -112731.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7822.4851 VIRIAL = 7314.4218 VOLUME = 297366.2982 Density = 1.0253 Ewald error estimate: 0.3169E-04 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 46.400 TEMP(K) = 298.05 PRESS = -63.7 Etot = -75756.2940 EKtot = 18181.9517 EPtot = -93938.2457 BOND = 764.0778 ANGLE = 2043.3179 DIHED = 777.9465 1-4 NB = 790.0332 1-4 EEL = 4153.0836 VDWAALS = 10110.8578 EELEC = -112577.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7767.8211 VIRIAL = 8176.9604 VOLUME = 297245.7091 Density = 1.0257 Ewald error estimate: 0.2886E-04 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 46.600 TEMP(K) = 299.15 PRESS = 69.4 Etot = -75703.6808 EKtot = 18248.7729 EPtot = -93952.4537 BOND = 745.1792 ANGLE = 1982.2604 DIHED = 750.5213 1-4 NB = 800.8118 1-4 EEL = 4214.2435 VDWAALS = 10292.5960 EELEC = -112738.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7842.8071 VIRIAL = 7397.3153 VOLUME = 297123.8342 Density = 1.0261 Ewald error estimate: 0.3972E-04 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 46.800 TEMP(K) = 300.96 PRESS = -249.3 Etot = -75692.4872 EKtot = 18359.3625 EPtot = -94051.8498 BOND = 727.4140 ANGLE = 1976.8015 DIHED = 786.7777 1-4 NB = 807.7830 1-4 EEL = 4206.2744 VDWAALS = 10034.2295 EELEC = -112591.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7889.2871 VIRIAL = 9488.2289 VOLUME = 297084.9036 Density = 1.0263 Ewald error estimate: 0.3267E-04 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 47.000 TEMP(K) = 303.84 PRESS = 43.2 Etot = -75698.3355 EKtot = 18535.0701 EPtot = -94233.4056 BOND = 680.3958 ANGLE = 1962.3380 DIHED = 768.7631 1-4 NB = 799.3067 1-4 EEL = 4211.7873 VDWAALS = 10284.6926 EELEC = -112940.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7901.3538 VIRIAL = 7624.3090 VOLUME = 296941.8190 Density = 1.0267 Ewald error estimate: 0.1565E-03 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 47.200 TEMP(K) = 298.64 PRESS = -72.4 Etot = -75750.9748 EKtot = 18217.8003 EPtot = -93968.7752 BOND = 647.3916 ANGLE = 1912.6121 DIHED = 781.3530 1-4 NB = 823.9102 1-4 EEL = 4261.8435 VDWAALS = 10196.5232 EELEC = -112592.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7817.5451 VIRIAL = 8281.5452 VOLUME = 296970.9969 Density = 1.0266 Ewald error estimate: 0.1545E-03 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 47.400 TEMP(K) = 300.47 PRESS = -172.4 Etot = -75581.9560 EKtot = 18329.7576 EPtot = -93911.7136 BOND = 716.9637 ANGLE = 1963.1992 DIHED = 777.7556 1-4 NB = 827.6016 1-4 EEL = 4230.6341 VDWAALS = 10085.9960 EELEC = -112513.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7889.2608 VIRIAL = 8994.8091 VOLUME = 296927.9032 Density = 1.0268 Ewald error estimate: 0.7529E-04 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 47.600 TEMP(K) = 300.56 PRESS = -30.5 Etot = -75602.8143 EKtot = 18335.0321 EPtot = -93937.8464 BOND = 698.5140 ANGLE = 1978.5803 DIHED = 785.3057 1-4 NB = 809.5818 1-4 EEL = 4268.0238 VDWAALS = 10139.3290 EELEC = -112617.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7865.5145 VIRIAL = 8060.7689 VOLUME = 296848.3733 Density = 1.0271 Ewald error estimate: 0.1841E-03 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 47.800 TEMP(K) = 301.21 PRESS = -101.7 Etot = -75703.8092 EKtot = 18374.9215 EPtot = -94078.7307 BOND = 671.3991 ANGLE = 1963.7599 DIHED = 783.5209 1-4 NB = 836.4674 1-4 EEL = 4264.4092 VDWAALS = 10059.5664 EELEC = -112657.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7784.5868 VIRIAL = 8435.9645 VOLUME = 296771.3810 Density = 1.0273 Ewald error estimate: 0.8735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004270 0.03(Removed) NSTEP = 19000 TIME(PS) = 48.000 TEMP(K) = 299.55 PRESS = -77.1 Etot = -75628.1112 EKtot = 18273.5144 EPtot = -93901.6257 BOND = 670.3516 ANGLE = 1965.3186 DIHED = 765.2143 1-4 NB = 808.2287 1-4 EEL = 4238.5643 VDWAALS = 9954.9810 EELEC = -112304.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7799.9122 VIRIAL = 8294.0365 VOLUME = 296808.2449 Density = 1.0272 Ewald error estimate: 0.1735E-03 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 48.200 TEMP(K) = 301.98 PRESS = -41.6 Etot = -75568.2460 EKtot = 18421.4254 EPtot = -93989.6713 BOND = 702.6032 ANGLE = 1957.2191 DIHED = 744.9621 1-4 NB = 799.0321 1-4 EEL = 4220.0944 VDWAALS = 10103.0843 EELEC = -112516.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7862.9969 VIRIAL = 8129.7421 VOLUME = 296732.7135 Density = 1.0275 Ewald error estimate: 0.1839E-03 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 48.400 TEMP(K) = 299.92 PRESS = -38.3 Etot = -75727.4507 EKtot = 18295.8253 EPtot = -94023.2761 BOND = 695.5105 ANGLE = 1965.4381 DIHED = 756.2025 1-4 NB = 803.1286 1-4 EEL = 4265.2678 VDWAALS = 10322.2030 EELEC = -112831.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7854.3202 VIRIAL = 8099.5558 VOLUME = 296823.5010 Density = 1.0272 Ewald error estimate: 0.9834E-04 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 48.600 TEMP(K) = 300.42 PRESS = 46.9 Etot = -75754.9057 EKtot = 18326.5575 EPtot = -94081.4632 BOND = 698.7055 ANGLE = 1932.0280 DIHED = 757.5623 1-4 NB = 816.8810 1-4 EEL = 4211.5246 VDWAALS = 9995.2079 EELEC = -112493.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7824.9053 VIRIAL = 7524.6090 VOLUME = 296761.0851 Density = 1.0274 Ewald error estimate: 0.8906E-04 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 48.800 TEMP(K) = 300.11 PRESS = -38.0 Etot = -75685.5347 EKtot = 18307.8256 EPtot = -93993.3603 BOND = 699.3818 ANGLE = 1977.1369 DIHED = 791.8650 1-4 NB = 792.9309 1-4 EEL = 4227.8904 VDWAALS = 10127.4003 EELEC = -112609.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7830.3147 VIRIAL = 8073.9590 VOLUME = 296747.7509 Density = 1.0274 Ewald error estimate: 0.5445E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 49.000 TEMP(K) = 300.90 PRESS = 133.9 Etot = -75696.7619 EKtot = 18355.6073 EPtot = -94052.3692 BOND = 704.2068 ANGLE = 1939.9528 DIHED = 791.0709 1-4 NB = 806.3832 1-4 EEL = 4150.1262 VDWAALS = 10428.7051 EELEC = -112872.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7908.7109 VIRIAL = 7050.7308 VOLUME = 296784.8347 Density = 1.0273 Ewald error estimate: 0.6264E-04 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 49.200 TEMP(K) = 301.07 PRESS = 380.4 Etot = -75574.5450 EKtot = 18366.3058 EPtot = -93940.8507 BOND = 689.9664 ANGLE = 2012.4438 DIHED = 803.8740 1-4 NB = 801.1847 1-4 EEL = 4220.1823 VDWAALS = 10384.7350 EELEC = -112853.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7906.4284 VIRIAL = 5468.5338 VOLUME = 296796.6723 Density = 1.0272 Ewald error estimate: 0.3330E-04 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 49.400 TEMP(K) = 301.94 PRESS = -90.5 Etot = -75577.4446 EKtot = 18419.2886 EPtot = -93996.7332 BOND = 678.8958 ANGLE = 1967.8613 DIHED = 781.1670 1-4 NB = 794.1402 1-4 EEL = 4269.5619 VDWAALS = 10075.0739 EELEC = -112563.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7881.9041 VIRIAL = 8461.9534 VOLUME = 296907.9604 Density = 1.0269 Ewald error estimate: 0.1858E-03 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 49.600 TEMP(K) = 302.49 PRESS = -234.1 Etot = -75603.5240 EKtot = 18452.6239 EPtot = -94056.1480 BOND = 711.3442 ANGLE = 1954.3711 DIHED = 769.1622 1-4 NB = 825.9624 1-4 EEL = 4236.4023 VDWAALS = 10172.1481 EELEC = -112725.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7925.8550 VIRIAL = 9427.0579 VOLUME = 296964.2074 Density = 1.0267 Ewald error estimate: 0.1914E-03 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 49.800 TEMP(K) = 303.21 PRESS = -125.7 Etot = -75495.5830 EKtot = 18496.3819 EPtot = -93991.9649 BOND = 673.2892 ANGLE = 1995.5212 DIHED = 763.7671 1-4 NB = 815.0440 1-4 EEL = 4250.1761 VDWAALS = 10059.7278 EELEC = -112549.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7926.5931 VIRIAL = 8732.4000 VOLUME = 296955.7548 Density = 1.0267 Ewald error estimate: 0.8932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001636 0.00(Removed) NSTEP = 20000 TIME(PS) = 50.000 TEMP(K) = 299.75 PRESS = 259.8 Etot = -75608.4267 EKtot = 18285.4338 EPtot = -93893.8605 BOND = 751.0864 ANGLE = 1975.0080 DIHED = 779.0695 1-4 NB = 791.7993 1-4 EEL = 4269.1675 VDWAALS = 10328.0768 EELEC = -112788.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7905.3201 VIRIAL = 6239.7876 VOLUME = 296888.7397 Density = 1.0269 Ewald error estimate: 0.5252E-04 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 50.200 TEMP(K) = 301.18 PRESS = 159.1 Etot = -75739.2369 EKtot = 18372.5974 EPtot = -94111.8343 BOND = 708.9766 ANGLE = 1984.5122 DIHED = 776.4512 1-4 NB = 805.5503 1-4 EEL = 4211.8673 VDWAALS = 10312.1251 EELEC = -112911.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7878.8420 VIRIAL = 6858.6370 VOLUME = 297024.0987 Density = 1.0265 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 50.400 TEMP(K) = 301.93 PRESS = 148.4 Etot = -75733.0576 EKtot = 18418.8251 EPtot = -94151.8827 BOND = 710.3920 ANGLE = 1936.5551 DIHED = 752.0498 1-4 NB = 804.1403 1-4 EEL = 4268.9571 VDWAALS = 10479.9879 EELEC = -113103.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.6423 VIRIAL = 6892.1656 VOLUME = 297259.3097 Density = 1.0257 Ewald error estimate: 0.3293E-04 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 50.600 TEMP(K) = 300.70 PRESS = -224.6 Etot = -75782.3144 EKtot = 18343.2932 EPtot = -94125.6076 BOND = 727.8031 ANGLE = 1973.1745 DIHED = 765.7614 1-4 NB = 820.7134 1-4 EEL = 4236.3923 VDWAALS = 10207.2213 EELEC = -112856.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7882.4162 VIRIAL = 9324.4133 VOLUME = 297317.9678 Density = 1.0254 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 50.800 TEMP(K) = 298.73 PRESS = -144.8 Etot = -75889.0195 EKtot = 18223.3781 EPtot = -94112.3975 BOND = 670.8031 ANGLE = 1975.5310 DIHED = 790.9641 1-4 NB = 799.2535 1-4 EEL = 4261.9948 VDWAALS = 10114.1181 EELEC = -112725.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7744.5417 VIRIAL = 8674.0167 VOLUME = 297221.4148 Density = 1.0258 Ewald error estimate: 0.5240E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 51.000 TEMP(K) = 297.44 PRESS = 359.1 Etot = -75834.1489 EKtot = 18144.4167 EPtot = -93978.5656 BOND = 689.8338 ANGLE = 2014.1535 DIHED = 771.5452 1-4 NB = 794.7097 1-4 EEL = 4240.7603 VDWAALS = 10312.5158 EELEC = -112802.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7761.7608 VIRIAL = 5456.8427 VOLUME = 297252.2848 Density = 1.0257 Ewald error estimate: 0.6941E-04 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 51.200 TEMP(K) = 299.32 PRESS = 138.8 Etot = -75813.3945 EKtot = 18259.4637 EPtot = -94072.8582 BOND = 711.2875 ANGLE = 1930.2601 DIHED = 771.7106 1-4 NB = 804.3027 1-4 EEL = 4242.2122 VDWAALS = 10252.2874 EELEC = -112784.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7871.4576 VIRIAL = 6980.6229 VOLUME = 297249.5156 Density = 1.0257 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 51.400 TEMP(K) = 300.84 PRESS = -133.1 Etot = -75792.5510 EKtot = 18352.2845 EPtot = -94144.8355 BOND = 689.0560 ANGLE = 1988.0111 DIHED = 790.9398 1-4 NB = 796.6877 1-4 EEL = 4267.9383 VDWAALS = 10226.7665 EELEC = -112904.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7853.1028 VIRIAL = 8707.4218 VOLUME = 297282.2645 Density = 1.0256 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 51.600 TEMP(K) = 297.61 PRESS = -0.1 Etot = -75776.2356 EKtot = 18155.2772 EPtot = -93931.5129 BOND = 671.5470 ANGLE = 1993.5251 DIHED = 799.9379 1-4 NB = 812.4048 1-4 EEL = 4282.1103 VDWAALS = 10039.6288 EELEC = -112530.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7790.5197 VIRIAL = 7791.4237 VOLUME = 297177.9560 Density = 1.0259 Ewald error estimate: 0.1279E-03 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 51.800 TEMP(K) = 302.44 PRESS = -97.2 Etot = -75655.2107 EKtot = 18449.5133 EPtot = -94104.7241 BOND = 746.9631 ANGLE = 1980.2266 DIHED = 774.2782 1-4 NB = 800.5125 1-4 EEL = 4179.2415 VDWAALS = 10037.0749 EELEC = -112623.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7944.3511 VIRIAL = 8568.0314 VOLUME = 297163.6636 Density = 1.0260 Ewald error estimate: 0.1674E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004593 0.03(Removed) NSTEP = 21000 TIME(PS) = 52.000 TEMP(K) = 298.07 PRESS = 93.5 Etot = -75743.0720 EKtot = 18183.1668 EPtot = -93926.2388 BOND = 716.2147 ANGLE = 1996.9974 DIHED = 805.6964 1-4 NB = 809.5640 1-4 EEL = 4281.9712 VDWAALS = 10351.4742 EELEC = -112888.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7721.5714 VIRIAL = 7121.8269 VOLUME = 297056.0412 Density = 1.0264 Ewald error estimate: 0.7000E-04 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 52.200 TEMP(K) = 298.30 PRESS = 139.2 Etot = -75745.8472 EKtot = 18197.2086 EPtot = -93943.0558 BOND = 712.8262 ANGLE = 2017.1289 DIHED = 798.8973 1-4 NB = 800.4287 1-4 EEL = 4261.9659 VDWAALS = 10270.4917 EELEC = -112804.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7688.5895 VIRIAL = 6796.4991 VOLUME = 296913.2829 Density = 1.0268 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 52.400 TEMP(K) = 301.24 PRESS = 221.3 Etot = -75674.3890 EKtot = 18376.2307 EPtot = -94050.6197 BOND = 723.6265 ANGLE = 1999.7331 DIHED = 793.6970 1-4 NB = 810.3919 1-4 EEL = 4232.4575 VDWAALS = 10440.9437 EELEC = -113051.4692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7770.7807 VIRIAL = 6352.0829 VOLUME = 296884.7141 Density = 1.0269 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 52.600 TEMP(K) = 301.39 PRESS = 206.6 Etot = -75703.9967 EKtot = 18385.5289 EPtot = -94089.5255 BOND = 719.7481 ANGLE = 1980.2223 DIHED = 809.9967 1-4 NB = 799.3297 1-4 EEL = 4215.9175 VDWAALS = 10219.7368 EELEC = -112834.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7935.0465 VIRIAL = 6609.8142 VOLUME = 297108.6788 Density = 1.0262 Ewald error estimate: 0.1253E-03 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 52.800 TEMP(K) = 301.77 PRESS = -126.4 Etot = -75740.2128 EKtot = 18409.0647 EPtot = -94149.2775 BOND = 663.0321 ANGLE = 1969.2865 DIHED = 793.3057 1-4 NB = 805.2206 1-4 EEL = 4226.0306 VDWAALS = 10173.3480 EELEC = -112779.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7915.6448 VIRIAL = 8726.1420 VOLUME = 297062.2572 Density = 1.0263 Ewald error estimate: 0.6976E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 53.000 TEMP(K) = 300.51 PRESS = -79.0 Etot = -75747.2840 EKtot = 18331.8157 EPtot = -94079.0998 BOND = 715.6465 ANGLE = 1964.7299 DIHED = 793.1979 1-4 NB = 801.8283 1-4 EEL = 4226.4629 VDWAALS = 10297.7739 EELEC = -112878.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7872.8336 VIRIAL = 8379.7430 VOLUME = 297100.2250 Density = 1.0262 Ewald error estimate: 0.2021E-03 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 53.200 TEMP(K) = 299.25 PRESS = -95.2 Etot = -75659.8677 EKtot = 18255.1273 EPtot = -93914.9950 BOND = 693.3649 ANGLE = 1991.3464 DIHED = 784.5890 1-4 NB = 804.0133 1-4 EEL = 4277.0649 VDWAALS = 10108.7671 EELEC = -112574.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7799.8473 VIRIAL = 8410.3110 VOLUME = 296933.7427 Density = 1.0268 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 53.400 TEMP(K) = 297.95 PRESS = -52.9 Etot = -75736.2384 EKtot = 18175.5664 EPtot = -93911.8049 BOND = 695.3208 ANGLE = 1980.3135 DIHED = 769.9530 1-4 NB = 799.2940 1-4 EEL = 4253.7847 VDWAALS = 10040.4636 EELEC = -112450.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7729.1235 VIRIAL = 8068.1296 VOLUME = 296732.1329 Density = 1.0275 Ewald error estimate: 0.9762E-04 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 53.600 TEMP(K) = 298.98 PRESS = 123.5 Etot = -75658.3966 EKtot = 18238.4913 EPtot = -93896.8879 BOND = 677.7906 ANGLE = 1984.0446 DIHED = 766.0651 1-4 NB = 810.0434 1-4 EEL = 4218.1745 VDWAALS = 10259.8211 EELEC = -112612.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7753.9379 VIRIAL = 6962.2744 VOLUME = 296774.6457 Density = 1.0273 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 53.800 TEMP(K) = 300.59 PRESS = 100.2 Etot = -75581.5046 EKtot = 18336.7167 EPtot = -93918.2213 BOND = 732.4786 ANGLE = 1967.2363 DIHED = 786.0099 1-4 NB = 795.4812 1-4 EEL = 4247.0649 VDWAALS = 10186.5638 EELEC = -112633.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7850.0556 VIRIAL = 7208.2000 VOLUME = 296802.0169 Density = 1.0272 Ewald error estimate: 0.6821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001140 0.00(Removed) NSTEP = 22000 TIME(PS) = 54.000 TEMP(K) = 300.84 PRESS = -110.9 Etot = -75699.1552 EKtot = 18352.1724 EPtot = -94051.3276 BOND = 743.7769 ANGLE = 1974.9389 DIHED = 776.3788 1-4 NB = 803.8320 1-4 EEL = 4176.5601 VDWAALS = 10113.6514 EELEC = -112640.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7912.0441 VIRIAL = 8622.7226 VOLUME = 296850.9890 Density = 1.0271 Ewald error estimate: 0.5582E-04 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 54.200 TEMP(K) = 298.38 PRESS = -56.5 Etot = -75716.5511 EKtot = 18202.0202 EPtot = -93918.5713 BOND = 718.8977 ANGLE = 1941.7285 DIHED = 756.0341 1-4 NB = 797.3813 1-4 EEL = 4217.4503 VDWAALS = 10123.2206 EELEC = -112473.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7700.6484 VIRIAL = 8062.8479 VOLUME = 296703.5186 Density = 1.0276 Ewald error estimate: 0.6623E-04 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 54.400 TEMP(K) = 298.94 PRESS = 108.5 Etot = -75816.6040 EKtot = 18236.3958 EPtot = -94052.9998 BOND = 720.5587 ANGLE = 2010.1926 DIHED = 758.0815 1-4 NB = 804.4218 1-4 EEL = 4240.8701 VDWAALS = 10486.5226 EELEC = -113073.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7765.5088 VIRIAL = 7070.7245 VOLUME = 296713.1734 Density = 1.0275 Ewald error estimate: 0.9773E-04 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 54.600 TEMP(K) = 299.84 PRESS = 21.3 Etot = -75865.5937 EKtot = 18290.9970 EPtot = -94156.5907 BOND = 734.6038 ANGLE = 1953.0289 DIHED = 777.1168 1-4 NB = 796.7383 1-4 EEL = 4198.3058 VDWAALS = 10129.9851 EELEC = -112746.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7752.6073 VIRIAL = 7616.2295 VOLUME = 296796.9939 Density = 1.0272 Ewald error estimate: 0.1022E-03 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 54.800 TEMP(K) = 298.54 PRESS = 261.0 Etot = -75952.2607 EKtot = 18211.6843 EPtot = -94163.9450 BOND = 707.1312 ANGLE = 1991.0420 DIHED = 768.6032 1-4 NB = 804.3313 1-4 EEL = 4261.6832 VDWAALS = 10366.9025 EELEC = -113063.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7804.5559 VIRIAL = 6130.9715 VOLUME = 296927.4239 Density = 1.0268 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 55.000 TEMP(K) = 298.88 PRESS = 55.9 Etot = -75959.2509 EKtot = 18232.5351 EPtot = -94191.7860 BOND = 706.4392 ANGLE = 1987.5767 DIHED = 772.5300 1-4 NB = 810.8194 1-4 EEL = 4237.5294 VDWAALS = 10451.4166 EELEC = -113158.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7887.6153 VIRIAL = 7529.0193 VOLUME = 297065.9930 Density = 1.0263 Ewald error estimate: 0.1339E-03 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 55.200 TEMP(K) = 298.47 PRESS = 239.5 Etot = -75947.0245 EKtot = 18207.2647 EPtot = -94154.2892 BOND = 704.8963 ANGLE = 1969.2982 DIHED = 790.3930 1-4 NB = 809.7871 1-4 EEL = 4230.1204 VDWAALS = 10302.1200 EELEC = -112960.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7828.6866 VIRIAL = 6292.5045 VOLUME = 297098.4995 Density = 1.0262 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 55.400 TEMP(K) = 301.44 PRESS = 364.2 Etot = -75904.4968 EKtot = 18388.7792 EPtot = -94293.2760 BOND = 685.2276 ANGLE = 1974.0081 DIHED = 762.2645 1-4 NB = 801.4239 1-4 EEL = 4251.5310 VDWAALS = 10527.9230 EELEC = -113295.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7902.4301 VIRIAL = 5565.6695 VOLUME = 297160.7894 Density = 1.0260 Ewald error estimate: 0.2584E-04 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 55.600 TEMP(K) = 300.45 PRESS = -12.5 Etot = -76006.9025 EKtot = 18328.5080 EPtot = -94335.4105 BOND = 706.1352 ANGLE = 1955.4080 DIHED = 767.2229 1-4 NB = 796.0878 1-4 EEL = 4237.3063 VDWAALS = 10291.6136 EELEC = -113089.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7824.3936 VIRIAL = 7904.7266 VOLUME = 297319.9250 Density = 1.0254 Ewald error estimate: 0.1685E-03 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 55.800 TEMP(K) = 295.34 PRESS = 10.0 Etot = -76123.3891 EKtot = 18016.7558 EPtot = -94140.1449 BOND = 655.6676 ANGLE = 1961.4798 DIHED = 777.3092 1-4 NB = 807.8169 1-4 EEL = 4271.3045 VDWAALS = 10284.5430 EELEC = -112898.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7705.6153 VIRIAL = 7641.2932 VOLUME = 297094.8805 Density = 1.0262 Ewald error estimate: 0.8434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003389 0.02(Removed) NSTEP = 23000 TIME(PS) = 56.000 TEMP(K) = 296.51 PRESS = 35.4 Etot = -76126.6630 EKtot = 18087.9466 EPtot = -94214.6096 BOND = 698.0914 ANGLE = 1959.4188 DIHED = 765.4477 1-4 NB = 814.2709 1-4 EEL = 4228.6526 VDWAALS = 10153.9381 EELEC = -112834.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7735.8803 VIRIAL = 7508.9907 VOLUME = 296954.0532 Density = 1.0267 Ewald error estimate: 0.3627E-04 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 56.200 TEMP(K) = 300.52 PRESS = -195.6 Etot = -76042.9665 EKtot = 18332.6182 EPtot = -94375.5847 BOND = 709.9919 ANGLE = 1958.8070 DIHED = 802.5629 1-4 NB = 794.1595 1-4 EEL = 4209.1635 VDWAALS = 10315.2384 EELEC = -113165.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7817.3567 VIRIAL = 9071.1742 VOLUME = 296900.1750 Density = 1.0269 Ewald error estimate: 0.9290E-04 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 56.400 TEMP(K) = 299.49 PRESS = -168.7 Etot = -75975.8149 EKtot = 18269.9617 EPtot = -94245.7766 BOND = 696.7242 ANGLE = 1933.3651 DIHED = 777.7781 1-4 NB = 811.5729 1-4 EEL = 4253.8269 VDWAALS = 10189.8287 EELEC = -112908.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7818.6295 VIRIAL = 8899.6354 VOLUME = 296843.8164 Density = 1.0271 Ewald error estimate: 0.1150E-05 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 56.600 TEMP(K) = 297.76 PRESS = 319.0 Etot = -75938.4443 EKtot = 18163.9747 EPtot = -94102.4190 BOND = 701.9516 ANGLE = 1950.3022 DIHED = 784.8762 1-4 NB = 800.8572 1-4 EEL = 4259.4839 VDWAALS = 10382.5658 EELEC = -112982.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.8607 VIRIAL = 5777.0960 VOLUME = 296890.9464 Density = 1.0269 Ewald error estimate: 0.1104E-03 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 56.800 TEMP(K) = 295.83 PRESS = -152.2 Etot = -75890.9031 EKtot = 18046.4565 EPtot = -93937.3596 BOND = 725.1972 ANGLE = 1945.6167 DIHED = 763.1583 1-4 NB = 807.7430 1-4 EEL = 4227.8452 VDWAALS = 10222.7916 EELEC = -112629.7116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7721.5617 VIRIAL = 8697.3609 VOLUME = 296876.5142 Density = 1.0270 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 57.000 TEMP(K) = 297.75 PRESS = 98.6 Etot = -75903.8402 EKtot = 18163.4655 EPtot = -94067.3057 BOND = 701.5875 ANGLE = 1982.8891 DIHED = 774.6338 1-4 NB = 819.7946 1-4 EEL = 4236.0057 VDWAALS = 10158.2379 EELEC = -112740.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7813.8330 VIRIAL = 7181.5531 VOLUME = 296849.2339 Density = 1.0271 Ewald error estimate: 0.1700E-03 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 57.200 TEMP(K) = 300.56 PRESS = 54.0 Etot = -75822.5485 EKtot = 18334.7088 EPtot = -94157.2572 BOND = 704.3658 ANGLE = 1975.7181 DIHED = 769.1567 1-4 NB = 795.9147 1-4 EEL = 4205.4041 VDWAALS = 10322.0308 EELEC = -112929.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7795.9376 VIRIAL = 7449.4953 VOLUME = 296912.4476 Density = 1.0268 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 57.400 TEMP(K) = 299.16 PRESS = -177.9 Etot = -75970.7399 EKtot = 18249.7887 EPtot = -94220.5286 BOND = 720.3042 ANGLE = 1956.4144 DIHED = 797.0937 1-4 NB = 821.8643 1-4 EEL = 4205.3812 VDWAALS = 10238.6660 EELEC = -112960.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7814.3730 VIRIAL = 8955.2114 VOLUME = 297064.6102 Density = 1.0263 Ewald error estimate: 0.1098E-03 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 57.600 TEMP(K) = 299.60 PRESS = 24.2 Etot = -75860.3896 EKtot = 18276.7213 EPtot = -94137.1109 BOND = 697.7710 ANGLE = 1896.3394 DIHED = 809.9803 1-4 NB = 808.3395 1-4 EEL = 4270.5406 VDWAALS = 10370.8114 EELEC = -112990.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7825.8151 VIRIAL = 7670.6172 VOLUME = 297064.9212 Density = 1.0263 Ewald error estimate: 0.7967E-04 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 57.800 TEMP(K) = 300.20 PRESS = -209.0 Etot = -75865.1115 EKtot = 18312.9706 EPtot = -94178.0820 BOND = 669.2146 ANGLE = 1978.8569 DIHED = 759.4316 1-4 NB = 813.6788 1-4 EEL = 4252.5572 VDWAALS = 10226.7513 EELEC = -112878.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7834.9838 VIRIAL = 9175.0497 VOLUME = 297024.8981 Density = 1.0265 Ewald error estimate: 0.4284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002137 0.01(Removed) NSTEP = 24000 TIME(PS) = 58.000 TEMP(K) = 296.34 PRESS = 172.0 Etot = -75954.1976 EKtot = 18077.3300 EPtot = -94031.5276 BOND = 708.9170 ANGLE = 2014.9446 DIHED = 762.2821 1-4 NB = 796.9327 1-4 EEL = 4210.2809 VDWAALS = 10132.7451 EELEC = -112657.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7772.9654 VIRIAL = 6670.5017 VOLUME = 296949.4827 Density = 1.0267 Ewald error estimate: 0.7134E-04 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 58.200 TEMP(K) = 299.83 PRESS = 91.4 Etot = -75773.7673 EKtot = 18290.2613 EPtot = -94064.0286 BOND = 720.6150 ANGLE = 1915.2316 DIHED = 771.2067 1-4 NB = 798.6316 1-4 EEL = 4233.1657 VDWAALS = 10445.4802 EELEC = -112948.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7781.6067 VIRIAL = 7195.3235 VOLUME = 296958.0748 Density = 1.0267 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 58.400 TEMP(K) = 301.17 PRESS = 15.6 Etot = -75565.9814 EKtot = 18372.4503 EPtot = -93938.4317 BOND = 727.0914 ANGLE = 1979.4837 DIHED = 769.9831 1-4 NB = 810.7428 1-4 EEL = 4238.8594 VDWAALS = 10162.0175 EELEC = -112626.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7856.5116 VIRIAL = 7756.5763 VOLUME = 297136.5463 Density = 1.0261 Ewald error estimate: 0.3298E-04 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 58.600 TEMP(K) = 303.00 PRESS = 126.7 Etot = -75545.5244 EKtot = 18483.8931 EPtot = -94029.4174 BOND = 705.5767 ANGLE = 1986.5686 DIHED = 769.0032 1-4 NB = 808.4421 1-4 EEL = 4260.9724 VDWAALS = 10367.6494 EELEC = -112927.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8000.9633 VIRIAL = 7187.7543 VOLUME = 297212.5069 Density = 1.0258 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 58.800 TEMP(K) = 300.42 PRESS = 37.3 Etot = -75592.7774 EKtot = 18326.6046 EPtot = -93919.3820 BOND = 730.7172 ANGLE = 1950.9087 DIHED = 753.7526 1-4 NB = 812.7392 1-4 EEL = 4222.9010 VDWAALS = 10206.8652 EELEC = -112597.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7835.4495 VIRIAL = 7595.9027 VOLUME = 297360.3013 Density = 1.0253 Ewald error estimate: 0.1544E-03 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 59.000 TEMP(K) = 301.00 PRESS = 272.3 Etot = -75565.8972 EKtot = 18362.0166 EPtot = -93927.9138 BOND = 672.6210 ANGLE = 1972.9053 DIHED = 793.1160 1-4 NB = 810.9019 1-4 EEL = 4230.0614 VDWAALS = 10098.7940 EELEC = -112506.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7847.6844 VIRIAL = 6099.7523 VOLUME = 297321.2649 Density = 1.0254 Ewald error estimate: 0.1607E-03 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 59.200 TEMP(K) = 299.93 PRESS = 81.6 Etot = -75570.3121 EKtot = 18296.5628 EPtot = -93866.8749 BOND = 713.4557 ANGLE = 1939.8480 DIHED = 764.6199 1-4 NB = 785.0206 1-4 EEL = 4201.6655 VDWAALS = 10297.7715 EELEC = -112569.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7857.7411 VIRIAL = 7333.6378 VOLUME = 297386.7994 Density = 1.0252 Ewald error estimate: 0.1153E-03 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 59.400 TEMP(K) = 301.40 PRESS = -21.7 Etot = -75612.1117 EKtot = 18386.3998 EPtot = -93998.5114 BOND = 681.1197 ANGLE = 1918.6417 DIHED = 804.4902 1-4 NB = 822.4005 1-4 EEL = 4268.0612 VDWAALS = 10042.7761 EELEC = -112536.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7908.8633 VIRIAL = 8048.1770 VOLUME = 297578.8517 Density = 1.0245 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 59.600 TEMP(K) = 302.61 PRESS = 207.4 Etot = -75543.2771 EKtot = 18459.8467 EPtot = -94003.1238 BOND = 675.7522 ANGLE = 1923.9122 DIHED = 772.0522 1-4 NB = 804.2896 1-4 EEL = 4322.6224 VDWAALS = 10191.3062 EELEC = -112693.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7920.1293 VIRIAL = 6586.7730 VOLUME = 297704.9300 Density = 1.0241 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 59.800 TEMP(K) = 301.88 PRESS = 30.3 Etot = -75512.5552 EKtot = 18415.6263 EPtot = -93928.1814 BOND = 658.8936 ANGLE = 1963.0747 DIHED = 791.3971 1-4 NB = 803.2045 1-4 EEL = 4249.9748 VDWAALS = 10101.7473 EELEC = -112496.4734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7964.4152 VIRIAL = 7769.8776 VOLUME = 297603.6602 Density = 1.0245 Ewald error estimate: 0.1159E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002084 0.01(Removed) NSTEP = 25000 TIME(PS) = 60.000 TEMP(K) = 301.34 PRESS = 127.1 Etot = -75566.5489 EKtot = 18382.4009 EPtot = -93948.9498 BOND = 721.3023 ANGLE = 1953.0304 DIHED = 759.2648 1-4 NB = 799.7202 1-4 EEL = 4256.9534 VDWAALS = 10326.7106 EELEC = -112765.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7980.6202 VIRIAL = 7164.2448 VOLUME = 297514.0293 Density = 1.0248 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ NSTEP = 25100 TIME(PS) = 60.200 TEMP(K) = 298.68 PRESS = -63.6 Etot = -75780.5419 EKtot = 18220.0483 EPtot = -94000.5902 BOND = 695.3529 ANGLE = 1927.8061 DIHED = 763.2641 1-4 NB = 796.2683 1-4 EEL = 4220.7807 VDWAALS = 10158.3090 EELEC = -112562.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7851.6997 VIRIAL = 8260.1506 VOLUME = 297593.6164 Density = 1.0245 Ewald error estimate: 0.6419E-04 ------------------------------------------------------------------------------ NSTEP = 25200 TIME(PS) = 60.400 TEMP(K) = 299.28 PRESS = 60.3 Etot = -75922.4648 EKtot = 18257.0081 EPtot = -94179.4729 BOND = 703.4183 ANGLE = 1993.6252 DIHED = 759.9401 1-4 NB = 799.1764 1-4 EEL = 4175.9908 VDWAALS = 10311.6572 EELEC = -112923.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7807.4394 VIRIAL = 7420.1967 VOLUME = 297630.7177 Density = 1.0244 Ewald error estimate: 0.8843E-04 ------------------------------------------------------------------------------ NSTEP = 25300 TIME(PS) = 60.600 TEMP(K) = 300.78 PRESS = 38.8 Etot = -75802.3574 EKtot = 18348.6234 EPtot = -94150.9808 BOND = 764.7568 ANGLE = 1956.4213 DIHED = 790.1016 1-4 NB = 794.4413 1-4 EEL = 4206.5731 VDWAALS = 10348.0485 EELEC = -113011.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7883.1074 VIRIAL = 7633.5440 VOLUME = 297550.8181 Density = 1.0246 Ewald error estimate: 0.6899E-04 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 60.800 TEMP(K) = 298.49 PRESS = 45.1 Etot = -75786.9744 EKtot = 18208.6057 EPtot = -93995.5801 BOND = 742.6028 ANGLE = 1964.4843 DIHED = 726.5859 1-4 NB = 799.5970 1-4 EEL = 4251.5971 VDWAALS = 10182.0966 EELEC = -112662.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7762.0679 VIRIAL = 7471.9920 VOLUME = 297615.6264 Density = 1.0244 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 61.000 TEMP(K) = 301.70 PRESS = 5.5 Etot = -75600.2461 EKtot = 18404.8453 EPtot = -94005.0914 BOND = 713.1396 ANGLE = 1997.7466 DIHED = 784.6468 1-4 NB = 798.8414 1-4 EEL = 4180.2339 VDWAALS = 10164.2729 EELEC = -112643.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7892.4863 VIRIAL = 7857.0715 VOLUME = 297420.4417 Density = 1.0251 Ewald error estimate: 0.1537E-03 ------------------------------------------------------------------------------ NSTEP = 25600 TIME(PS) = 61.200 TEMP(K) = 302.16 PRESS = 228.3 Etot = -75403.1892 EKtot = 18432.3116 EPtot = -93835.5008 BOND = 723.0030 ANGLE = 1996.4640 DIHED = 767.9102 1-4 NB = 819.9577 1-4 EEL = 4252.2742 VDWAALS = 10345.8203 EELEC = -112740.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7862.1905 VIRIAL = 6395.8485 VOLUME = 297478.7928 Density = 1.0249 Ewald error estimate: 0.1104E-03 ------------------------------------------------------------------------------ NSTEP = 25700 TIME(PS) = 61.400 TEMP(K) = 300.76 PRESS = -170.3 Etot = -75633.1004 EKtot = 18347.0998 EPtot = -93980.2002 BOND = 703.9728 ANGLE = 2022.3891 DIHED = 755.6174 1-4 NB = 813.0335 1-4 EEL = 4262.0118 VDWAALS = 9991.8311 EELEC = -112529.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7925.8854 VIRIAL = 9020.3593 VOLUME = 297602.4865 Density = 1.0245 Ewald error estimate: 0.7076E-04 ------------------------------------------------------------------------------ NSTEP = 25800 TIME(PS) = 61.600 TEMP(K) = 303.49 PRESS = -24.8 Etot = -75586.4712 EKtot = 18514.0077 EPtot = -94100.4788 BOND = 725.1895 ANGLE = 1930.6282 DIHED = 764.9879 1-4 NB = 793.7358 1-4 EEL = 4219.9700 VDWAALS = 10233.9052 EELEC = -112768.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7884.0036 VIRIAL = 8043.3497 VOLUME = 297552.1760 Density = 1.0246 Ewald error estimate: 0.1202E-03 ------------------------------------------------------------------------------ NSTEP = 25900 TIME(PS) = 61.800 TEMP(K) = 301.40 PRESS = 31.2 Etot = -75678.1637 EKtot = 18385.9548 EPtot = -94064.1185 BOND = 728.9967 ANGLE = 1992.7443 DIHED = 782.0233 1-4 NB = 803.6098 1-4 EEL = 4200.7831 VDWAALS = 10216.7630 EELEC = -112789.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7799.1557 VIRIAL = 7598.5417 VOLUME = 297453.7489 Density = 1.0250 Ewald error estimate: 0.6657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002207 0.01(Removed) NSTEP = 26000 TIME(PS) = 62.000 TEMP(K) = 302.53 PRESS = 127.5 Etot = -75687.8505 EKtot = 18455.3158 EPtot = -94143.1663 BOND = 749.5441 ANGLE = 1886.0559 DIHED = 769.7681 1-4 NB = 783.8434 1-4 EEL = 4221.6034 VDWAALS = 10330.2594 EELEC = -112884.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7797.6771 VIRIAL = 6979.0457 VOLUME = 297332.1202 Density = 1.0254 Ewald error estimate: 0.7828E-04 ------------------------------------------------------------------------------ NSTEP = 26100 TIME(PS) = 62.200 TEMP(K) = 300.98 PRESS = -152.4 Etot = -75700.3797 EKtot = 18360.5341 EPtot = -94060.9137 BOND = 700.2678 ANGLE = 1964.0543 DIHED = 773.6297 1-4 NB = 812.1347 1-4 EEL = 4239.6025 VDWAALS = 9965.4601 EELEC = -112516.0629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7850.0442 VIRIAL = 8827.8145 VOLUME = 297179.6553 Density = 1.0259 Ewald error estimate: 0.5191E-04 ------------------------------------------------------------------------------ NSTEP = 26200 TIME(PS) = 62.400 TEMP(K) = 298.56 PRESS = 241.9 Etot = -75779.5178 EKtot = 18212.8450 EPtot = -93992.3628 BOND = 730.3530 ANGLE = 1998.8235 DIHED = 771.2734 1-4 NB = 799.3945 1-4 EEL = 4235.3171 VDWAALS = 10256.2795 EELEC = -112783.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7831.4691 VIRIAL = 6279.3497 VOLUME = 297169.3139 Density = 1.0260 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ NSTEP = 26300 TIME(PS) = 62.600 TEMP(K) = 299.65 PRESS = -20.5 Etot = -75782.3415 EKtot = 18279.2080 EPtot = -94061.5496 BOND = 747.2598 ANGLE = 1971.2206 DIHED = 759.1642 1-4 NB = 802.8851 1-4 EEL = 4281.0750 VDWAALS = 10117.1438 EELEC = -112740.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.3037 VIRIAL = 7975.6985 VOLUME = 297185.7596 Density = 1.0259 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ NSTEP = 26400 TIME(PS) = 62.800 TEMP(K) = 298.94 PRESS = -253.9 Etot = -75777.3747 EKtot = 18236.3722 EPtot = -94013.7469 BOND = 721.7364 ANGLE = 2000.9936 DIHED = 779.1822 1-4 NB = 797.5540 1-4 EEL = 4216.8528 VDWAALS = 10053.9373 EELEC = -112584.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7788.7379 VIRIAL = 9417.3533 VOLUME = 297025.8757 Density = 1.0265 Ewald error estimate: 0.6240E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 63.000 TEMP(K) = 300.67 PRESS = -228.1 Etot = -75781.7377 EKtot = 18341.9271 EPtot = -94123.6648 BOND = 748.3898 ANGLE = 1939.8226 DIHED = 792.6269 1-4 NB = 791.4851 1-4 EEL = 4224.0485 VDWAALS = 10271.4099 EELEC = -112891.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7879.0622 VIRIAL = 9341.6716 VOLUME = 297005.7292 Density = 1.0265 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ NSTEP = 26600 TIME(PS) = 63.200 TEMP(K) = 300.96 PRESS = 166.9 Etot = -75803.2066 EKtot = 18359.1164 EPtot = -94162.3230 BOND = 701.8192 ANGLE = 1926.3798 DIHED = 767.7491 1-4 NB = 812.1618 1-4 EEL = 4248.9118 VDWAALS = 10109.9239 EELEC = -112729.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7780.6254 VIRIAL = 6710.5773 VOLUME = 296983.0526 Density = 1.0266 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ NSTEP = 26700 TIME(PS) = 63.400 TEMP(K) = 299.15 PRESS = -379.7 Etot = -75827.1644 EKtot = 18249.2924 EPtot = -94076.4568 BOND = 733.0916 ANGLE = 1972.3699 DIHED = 794.7229 1-4 NB = 786.4236 1-4 EEL = 4198.5768 VDWAALS = 9994.7194 EELEC = -112556.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7699.8378 VIRIAL = 10133.7520 VOLUME = 296875.4966 Density = 1.0270 Ewald error estimate: 0.5849E-04 ------------------------------------------------------------------------------ NSTEP = 26800 TIME(PS) = 63.600 TEMP(K) = 300.22 PRESS = 208.0 Etot = -75765.6290 EKtot = 18314.0698 EPtot = -94079.6988 BOND = 718.0197 ANGLE = 1968.8391 DIHED = 776.1387 1-4 NB = 797.6115 1-4 EEL = 4164.2152 VDWAALS = 10329.4395 EELEC = -112833.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7735.4309 VIRIAL = 6402.0553 VOLUME = 296908.3480 Density = 1.0269 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ NSTEP = 26900 TIME(PS) = 63.800 TEMP(K) = 300.53 PRESS = -154.9 Etot = -75640.7509 EKtot = 18333.1775 EPtot = -93973.9284 BOND = 728.1021 ANGLE = 1936.5134 DIHED = 749.7365 1-4 NB = 810.0596 1-4 EEL = 4249.5846 VDWAALS = 10140.6325 EELEC = -112588.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7887.0927 VIRIAL = 8880.6260 VOLUME = 297069.9025 Density = 1.0263 Ewald error estimate: 0.1027E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003187 0.02(Removed) NSTEP = 27000 TIME(PS) = 64.000 TEMP(K) = 300.32 PRESS = 153.4 Etot = -75541.7188 EKtot = 18320.1871 EPtot = -93861.9059 BOND = 689.7987 ANGLE = 1979.3715 DIHED = 758.4621 1-4 NB = 807.5189 1-4 EEL = 4252.4776 VDWAALS = 10244.3035 EELEC = -112593.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7839.7489 VIRIAL = 6855.8127 VOLUME = 297098.0381 Density = 1.0262 Ewald error estimate: 0.3342E-04 ------------------------------------------------------------------------------ NSTEP = 27100 TIME(PS) = 64.200 TEMP(K) = 302.35 PRESS = 230.5 Etot = -75487.3549 EKtot = 18443.9258 EPtot = -93931.2807 BOND = 721.7151 ANGLE = 1981.0369 DIHED = 764.0010 1-4 NB = 786.5360 1-4 EEL = 4189.6889 VDWAALS = 10248.9566 EELEC = -112623.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7932.3885 VIRIAL = 6452.9734 VOLUME = 297274.4911 Density = 1.0256 Ewald error estimate: 0.5890E-04 ------------------------------------------------------------------------------ NSTEP = 27200 TIME(PS) = 64.400 TEMP(K) = 299.38 PRESS = -106.1 Etot = -75612.5979 EKtot = 18262.9882 EPtot = -93875.5862 BOND = 695.4577 ANGLE = 1963.1462 DIHED = 800.6810 1-4 NB = 806.8030 1-4 EEL = 4213.9246 VDWAALS = 10142.8361 EELEC = -112498.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7831.4455 VIRIAL = 8512.1875 VOLUME = 297216.6772 Density = 1.0258 Ewald error estimate: 0.1428E-03 ------------------------------------------------------------------------------ NSTEP = 27300 TIME(PS) = 64.600 TEMP(K) = 301.38 PRESS = 6.4 Etot = -75585.8420 EKtot = 18384.8453 EPtot = -93970.6873 BOND = 754.9583 ANGLE = 1937.0988 DIHED = 823.0323 1-4 NB = 792.4110 1-4 EEL = 4209.0092 VDWAALS = 10143.2395 EELEC = -112630.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7915.0714 VIRIAL = 7874.1742 VOLUME = 297277.4805 Density = 1.0256 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ NSTEP = 27400 TIME(PS) = 64.800 TEMP(K) = 300.62 PRESS = -0.7 Etot = -75649.5094 EKtot = 18338.5775 EPtot = -93988.0869 BOND = 691.4901 ANGLE = 1924.6860 DIHED = 777.0052 1-4 NB = 811.1750 1-4 EEL = 4286.4325 VDWAALS = 10108.2022 EELEC = -112587.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7895.2031 VIRIAL = 7899.5769 VOLUME = 297247.0441 Density = 1.0257 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 65.000 TEMP(K) = 301.31 PRESS = 210.3 Etot = -75624.9051 EKtot = 18380.7988 EPtot = -94005.7040 BOND = 724.3952 ANGLE = 1923.4690 DIHED = 790.3581 1-4 NB = 790.7395 1-4 EEL = 4245.0597 VDWAALS = 10479.0305 EELEC = -112958.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7787.0729 VIRIAL = 6437.1165 VOLUME = 297307.6496 Density = 1.0255 Ewald error estimate: 0.7112E-04 ------------------------------------------------------------------------------ NSTEP = 27600 TIME(PS) = 65.200 TEMP(K) = 299.34 PRESS = -149.3 Etot = -75787.8358 EKtot = 18260.5857 EPtot = -94048.4215 BOND = 721.2139 ANGLE = 1953.2967 DIHED = 768.6986 1-4 NB = 806.3162 1-4 EEL = 4264.2642 VDWAALS = 10108.2759 EELEC = -112670.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7773.2865 VIRIAL = 8732.3014 VOLUME = 297443.3972 Density = 1.0250 Ewald error estimate: 0.8011E-04 ------------------------------------------------------------------------------ NSTEP = 27700 TIME(PS) = 65.400 TEMP(K) = 297.88 PRESS = -250.2 Etot = -75838.2714 EKtot = 18171.5223 EPtot = -94009.7937 BOND = 706.6197 ANGLE = 2016.5456 DIHED = 802.6175 1-4 NB = 788.9633 1-4 EEL = 4244.1700 VDWAALS = 10069.6702 EELEC = -112638.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7794.3189 VIRIAL = 9400.8386 VOLUME = 297383.3337 Density = 1.0252 Ewald error estimate: 0.1075E-03 ------------------------------------------------------------------------------ NSTEP = 27800 TIME(PS) = 65.600 TEMP(K) = 298.85 PRESS = -136.1 Etot = -75944.6920 EKtot = 18230.7010 EPtot = -94175.3930 BOND = 653.2044 ANGLE = 1923.6352 DIHED = 771.7799 1-4 NB = 817.9182 1-4 EEL = 4320.6891 VDWAALS = 10052.2440 EELEC = -112714.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7847.1141 VIRIAL = 8720.6847 VOLUME = 297308.4293 Density = 1.0255 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ NSTEP = 27900 TIME(PS) = 65.800 TEMP(K) = 299.06 PRESS = -148.4 Etot = -75918.1046 EKtot = 18243.4065 EPtot = -94161.5112 BOND = 665.5302 ANGLE = 1973.0613 DIHED = 779.4509 1-4 NB = 804.1500 1-4 EEL = 4311.8733 VDWAALS = 10256.3865 EELEC = -112951.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7782.8847 VIRIAL = 8735.2392 VOLUME = 297256.8417 Density = 1.0257 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000731 0.00(Removed) NSTEP = 28000 TIME(PS) = 66.000 TEMP(K) = 297.84 PRESS = -111.3 Etot = -76022.0984 EKtot = 18169.1803 EPtot = -94191.2787 BOND = 715.3542 ANGLE = 1929.1965 DIHED = 778.4264 1-4 NB = 813.3094 1-4 EEL = 4258.9288 VDWAALS = 10317.7429 EELEC = -113004.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7745.0763 VIRIAL = 8458.9679 VOLUME = 297137.2305 Density = 1.0261 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ NSTEP = 28100 TIME(PS) = 66.200 TEMP(K) = 299.85 PRESS = 155.9 Etot = -75891.9482 EKtot = 18291.8321 EPtot = -94183.7803 BOND = 719.1236 ANGLE = 1930.8210 DIHED = 819.8215 1-4 NB = 816.6030 1-4 EEL = 4295.4684 VDWAALS = 10308.3936 EELEC = -113074.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7775.4564 VIRIAL = 6775.0784 VOLUME = 297240.2185 Density = 1.0257 Ewald error estimate: 0.6133E-04 ------------------------------------------------------------------------------ NSTEP = 28200 TIME(PS) = 66.400 TEMP(K) = 298.64 PRESS = 159.5 Etot = -75854.6850 EKtot = 18217.9849 EPtot = -94072.6699 BOND = 721.2059 ANGLE = 1990.4142 DIHED = 753.3956 1-4 NB = 795.5440 1-4 EEL = 4227.3162 VDWAALS = 10340.7105 EELEC = -112901.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7776.6820 VIRIAL = 6753.1865 VOLUME = 297178.9638 Density = 1.0259 Ewald error estimate: 0.9870E-04 ------------------------------------------------------------------------------ NSTEP = 28300 TIME(PS) = 66.600 TEMP(K) = 300.81 PRESS = 126.5 Etot = -75870.9676 EKtot = 18349.9618 EPtot = -94220.9294 BOND = 709.1946 ANGLE = 1951.9767 DIHED = 768.1041 1-4 NB = 826.1822 1-4 EEL = 4250.1622 VDWAALS = 10386.3020 EELEC = -113112.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7879.8620 VIRIAL = 7067.9236 VOLUME = 297166.1010 Density = 1.0260 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ NSTEP = 28400 TIME(PS) = 66.800 TEMP(K) = 298.39 PRESS = 68.3 Etot = -75886.7666 EKtot = 18202.8982 EPtot = -94089.6648 BOND = 744.5498 ANGLE = 1942.5207 DIHED = 768.9444 1-4 NB = 803.2353 1-4 EEL = 4282.0068 VDWAALS = 10484.2796 EELEC = -113115.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7755.1896 VIRIAL = 7317.0381 VOLUME = 297207.5209 Density = 1.0258 Ewald error estimate: 0.2057E-03 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 67.000 TEMP(K) = 298.90 PRESS = -13.2 Etot = -75929.2758 EKtot = 18233.7585 EPtot = -94163.0343 BOND = 706.4588 ANGLE = 1916.1543 DIHED = 761.6960 1-4 NB = 797.2240 1-4 EEL = 4262.5546 VDWAALS = 10044.8933 EELEC = -112652.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7741.4732 VIRIAL = 7826.0895 VOLUME = 297254.0974 Density = 1.0257 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ NSTEP = 28600 TIME(PS) = 67.200 TEMP(K) = 299.01 PRESS = -152.6 Etot = -75930.8088 EKtot = 18240.4690 EPtot = -94171.2778 BOND = 719.0127 ANGLE = 1953.4544 DIHED = 806.8250 1-4 NB = 809.0354 1-4 EEL = 4213.2393 VDWAALS = 10318.4239 EELEC = -112991.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7817.8378 VIRIAL = 8796.8588 VOLUME = 297159.3485 Density = 1.0260 Ewald error estimate: 0.1933E-03 ------------------------------------------------------------------------------ NSTEP = 28700 TIME(PS) = 67.400 TEMP(K) = 299.21 PRESS = 32.3 Etot = -75916.1029 EKtot = 18252.4356 EPtot = -94168.5385 BOND = 733.9939 ANGLE = 1952.3847 DIHED = 753.5319 1-4 NB = 810.9161 1-4 EEL = 4213.2935 VDWAALS = 10198.8456 EELEC = -112831.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7835.7829 VIRIAL = 7628.6030 VOLUME = 297187.7616 Density = 1.0259 Ewald error estimate: 0.7446E-04 ------------------------------------------------------------------------------ NSTEP = 28800 TIME(PS) = 67.600 TEMP(K) = 299.43 PRESS = 64.4 Etot = -75921.6097 EKtot = 18265.8417 EPtot = -94187.4514 BOND = 723.0084 ANGLE = 1967.6075 DIHED = 778.5380 1-4 NB = 800.6083 1-4 EEL = 4202.3041 VDWAALS = 10366.7662 EELEC = -113026.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7903.5906 VIRIAL = 7490.4862 VOLUME = 297129.1302 Density = 1.0261 Ewald error estimate: 0.4001E-04 ------------------------------------------------------------------------------ NSTEP = 28900 TIME(PS) = 67.800 TEMP(K) = 298.05 PRESS = 210.8 Etot = -75918.8860 EKtot = 18181.9728 EPtot = -94100.8588 BOND = 681.2976 ANGLE = 2001.5014 DIHED = 802.1243 1-4 NB = 817.9120 1-4 EEL = 4248.3837 VDWAALS = 10461.4939 EELEC = -113113.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7747.2724 VIRIAL = 6394.5410 VOLUME = 297187.4201 Density = 1.0259 Ewald error estimate: 0.7269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002083 0.01(Removed) NSTEP = 29000 TIME(PS) = 68.000 TEMP(K) = 297.37 PRESS = -18.5 Etot = -75849.2501 EKtot = 18140.3007 EPtot = -93989.5508 BOND = 745.7314 ANGLE = 1966.0553 DIHED = 815.3676 1-4 NB = 797.3188 1-4 EEL = 4230.8602 VDWAALS = 10127.5222 EELEC = -112672.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7713.8174 VIRIAL = 7832.7516 VOLUME = 297118.5058 Density = 1.0261 Ewald error estimate: 0.1459E-03 ------------------------------------------------------------------------------ NSTEP = 29100 TIME(PS) = 68.200 TEMP(K) = 301.38 PRESS = 201.0 Etot = -75797.1812 EKtot = 18385.2070 EPtot = -94182.3882 BOND = 743.5318 ANGLE = 1984.5549 DIHED = 762.4288 1-4 NB = 826.8304 1-4 EEL = 4250.3188 VDWAALS = 10453.6013 EELEC = -113203.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7872.4973 VIRIAL = 6583.1327 VOLUME = 297042.5419 Density = 1.0264 Ewald error estimate: 0.7679E-04 ------------------------------------------------------------------------------ NSTEP = 29200 TIME(PS) = 68.400 TEMP(K) = 300.35 PRESS = -140.3 Etot = -75614.4976 EKtot = 18322.4634 EPtot = -93936.9610 BOND = 715.3371 ANGLE = 2005.3192 DIHED = 787.8608 1-4 NB = 795.3033 1-4 EEL = 4263.7626 VDWAALS = 10187.7853 EELEC = -112692.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7816.8774 VIRIAL = 8716.7872 VOLUME = 297099.9792 Density = 1.0262 Ewald error estimate: 0.1056E-03 ------------------------------------------------------------------------------ NSTEP = 29300 TIME(PS) = 68.600 TEMP(K) = 301.97 PRESS = -8.1 Etot = -75667.4278 EKtot = 18421.0190 EPtot = -94088.4468 BOND = 726.9605 ANGLE = 1994.1410 DIHED = 814.2602 1-4 NB = 789.1378 1-4 EEL = 4240.8849 VDWAALS = 10271.7302 EELEC = -112925.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7891.2610 VIRIAL = 7943.0152 VOLUME = 296947.2436 Density = 1.0267 Ewald error estimate: 0.4048E-04 ------------------------------------------------------------------------------ NSTEP = 29400 TIME(PS) = 68.800 TEMP(K) = 299.36 PRESS = 91.9 Etot = -75724.7742 EKtot = 18261.5660 EPtot = -93986.3402 BOND = 735.5535 ANGLE = 1997.3704 DIHED = 769.7110 1-4 NB = 800.9047 1-4 EEL = 4262.9544 VDWAALS = 10321.4096 EELEC = -112874.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7818.7073 VIRIAL = 7229.8022 VOLUME = 296898.2903 Density = 1.0269 Ewald error estimate: 0.1390E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 69.000 TEMP(K) = 300.78 PRESS = 232.5 Etot = -75620.8455 EKtot = 18348.6489 EPtot = -93969.4944 BOND = 708.5836 ANGLE = 2005.8116 DIHED = 783.4018 1-4 NB = 797.9895 1-4 EEL = 4241.8869 VDWAALS = 10293.3309 EELEC = -112800.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7873.5067 VIRIAL = 6382.5951 VOLUME = 297048.0222 Density = 1.0264 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ NSTEP = 29600 TIME(PS) = 69.200 TEMP(K) = 300.46 PRESS = -29.4 Etot = -75637.8169 EKtot = 18328.7196 EPtot = -93966.5365 BOND = 704.2990 ANGLE = 2003.7394 DIHED = 775.6835 1-4 NB = 810.3477 1-4 EEL = 4203.1156 VDWAALS = 9953.1055 EELEC = -112416.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7864.1678 VIRIAL = 8052.6845 VOLUME = 297105.8537 Density = 1.0262 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ NSTEP = 29700 TIME(PS) = 69.400 TEMP(K) = 301.21 PRESS = -152.5 Etot = -75586.6285 EKtot = 18374.4731 EPtot = -93961.1016 BOND = 660.3134 ANGLE = 1973.9453 DIHED = 797.7388 1-4 NB = 830.2431 1-4 EEL = 4269.6928 VDWAALS = 10067.7046 EELEC = -112560.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7886.4822 VIRIAL = 8863.9870 VOLUME = 296909.4076 Density = 1.0269 Ewald error estimate: 0.9164E-04 ------------------------------------------------------------------------------ NSTEP = 29800 TIME(PS) = 69.600 TEMP(K) = 298.12 PRESS = -128.5 Etot = -75720.4294 EKtot = 18185.9206 EPtot = -93906.3499 BOND = 722.0047 ANGLE = 2024.6398 DIHED = 780.3805 1-4 NB = 797.5990 1-4 EEL = 4230.3422 VDWAALS = 10130.7726 EELEC = -112592.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7859.8067 VIRIAL = 8683.6150 VOLUME = 296865.0301 Density = 1.0270 Ewald error estimate: 0.2016E-03 ------------------------------------------------------------------------------ NSTEP = 29900 TIME(PS) = 69.800 TEMP(K) = 299.47 PRESS = 167.1 Etot = -75818.2317 EKtot = 18268.2525 EPtot = -94086.4842 BOND = 703.9945 ANGLE = 2001.5679 DIHED = 779.4104 1-4 NB = 789.3295 1-4 EEL = 4227.9779 VDWAALS = 10233.4109 EELEC = -112822.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7810.8861 VIRIAL = 6740.0279 VOLUME = 296832.2480 Density = 1.0271 Ewald error estimate: 0.8941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002688 0.01(Removed) NSTEP = 30000 TIME(PS) = 70.000 TEMP(K) = 300.38 PRESS = -147.7 Etot = -75662.6660 EKtot = 18324.1288 EPtot = -93986.7948 BOND = 707.4481 ANGLE = 1965.3723 DIHED = 754.0339 1-4 NB = 799.8177 1-4 EEL = 4270.4321 VDWAALS = 10150.2023 EELEC = -112634.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7839.1874 VIRIAL = 8786.0854 VOLUME = 296856.4430 Density = 1.0270 Ewald error estimate: 0.1581E-05 ------------------------------------------------------------------------------ NSTEP = 30100 TIME(PS) = 70.200 TEMP(K) = 298.57 PRESS = 50.6 Etot = -75726.3861 EKtot = 18213.7810 EPtot = -93940.1671 BOND = 698.7022 ANGLE = 1993.7002 DIHED = 786.0453 1-4 NB = 806.1888 1-4 EEL = 4229.9069 VDWAALS = 10366.0173 EELEC = -112820.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7780.1268 VIRIAL = 7455.8683 VOLUME = 297026.4461 Density = 1.0265 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ NSTEP = 30200 TIME(PS) = 70.400 TEMP(K) = 300.92 PRESS = 231.8 Etot = -75811.6401 EKtot = 18357.1153 EPtot = -94168.7554 BOND = 684.1728 ANGLE = 2000.7255 DIHED = 784.1686 1-4 NB = 818.9614 1-4 EEL = 4322.7565 VDWAALS = 10526.4131 EELEC = -113305.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7815.3842 VIRIAL = 6328.8373 VOLUME = 297034.3693 Density = 1.0264 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ NSTEP = 30300 TIME(PS) = 70.600 TEMP(K) = 299.29 PRESS = -58.1 Etot = -75817.5547 EKtot = 18257.6923 EPtot = -94075.2470 BOND = 747.1549 ANGLE = 1969.4896 DIHED = 793.1935 1-4 NB = 801.8659 1-4 EEL = 4236.3120 VDWAALS = 10008.8511 EELEC = -112632.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7818.5590 VIRIAL = 8191.5969 VOLUME = 297141.7892 Density = 1.0261 Ewald error estimate: 0.1509E-05 ------------------------------------------------------------------------------ NSTEP = 30400 TIME(PS) = 70.800 TEMP(K) = 298.23 PRESS = 174.3 Etot = -75736.3670 EKtot = 18192.8436 EPtot = -93929.2106 BOND = 698.2897 ANGLE = 1980.2267 DIHED = 796.7004 1-4 NB = 819.2797 1-4 EEL = 4255.1347 VDWAALS = 10346.4026 EELEC = -112825.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7810.0985 VIRIAL = 6691.6091 VOLUME = 297226.7826 Density = 1.0258 Ewald error estimate: 0.6249E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 71.000 TEMP(K) = 299.02 PRESS = 71.9 Etot = -75829.1748 EKtot = 18241.2803 EPtot = -94070.4551 BOND = 727.5115 ANGLE = 1952.5487 DIHED = 763.5541 1-4 NB = 801.3693 1-4 EEL = 4212.7714 VDWAALS = 10328.0995 EELEC = -112856.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7853.0377 VIRIAL = 7391.8995 VOLUME = 297199.1594 Density = 1.0259 Ewald error estimate: 0.5868E-05 ------------------------------------------------------------------------------ NSTEP = 30600 TIME(PS) = 71.200 TEMP(K) = 299.26 PRESS = -68.8 Etot = -75713.7975 EKtot = 18255.4861 EPtot = -93969.2836 BOND = 711.1010 ANGLE = 1996.7610 DIHED = 801.8126 1-4 NB = 798.9091 1-4 EEL = 4236.9022 VDWAALS = 9993.2086 EELEC = -112507.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7807.7146 VIRIAL = 8249.2751 VOLUME = 297178.2484 Density = 1.0259 Ewald error estimate: 0.9637E-04 ------------------------------------------------------------------------------ NSTEP = 30700 TIME(PS) = 71.400 TEMP(K) = 301.92 PRESS = -62.1 Etot = -75728.3055 EKtot = 18417.9690 EPtot = -94146.2746 BOND = 654.8981 ANGLE = 2019.9415 DIHED = 793.4959 1-4 NB = 813.3455 1-4 EEL = 4256.7233 VDWAALS = 10186.9150 EELEC = -112871.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7858.0285 VIRIAL = 8256.5039 VOLUME = 297136.3199 Density = 1.0261 Ewald error estimate: 0.3449E-04 ------------------------------------------------------------------------------ NSTEP = 30800 TIME(PS) = 71.600 TEMP(K) = 297.02 PRESS = 170.2 Etot = -75843.2562 EKtot = 18118.9449 EPtot = -93962.2011 BOND = 721.6083 ANGLE = 1964.6973 DIHED = 796.7917 1-4 NB = 814.9023 1-4 EEL = 4254.1779 VDWAALS = 10225.3584 EELEC = -112739.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7734.3914 VIRIAL = 6642.7342 VOLUME = 297124.2088 Density = 1.0261 Ewald error estimate: 0.8878E-04 ------------------------------------------------------------------------------ NSTEP = 30900 TIME(PS) = 71.800 TEMP(K) = 298.77 PRESS = 58.7 Etot = -75861.5055 EKtot = 18226.0856 EPtot = -94087.5911 BOND = 746.7145 ANGLE = 1995.6166 DIHED = 758.2606 1-4 NB = 799.6783 1-4 EEL = 4265.8428 VDWAALS = 10347.7061 EELEC = -113001.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7865.2999 VIRIAL = 7488.5905 VOLUME = 297254.7383 Density = 1.0257 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001980 0.01(Removed) NSTEP = 31000 TIME(PS) = 72.000 TEMP(K) = 301.35 PRESS = 22.8 Etot = -75788.5839 EKtot = 18383.4883 EPtot = -94172.0722 BOND = 732.6052 ANGLE = 2074.7954 DIHED = 748.1891 1-4 NB = 801.3291 1-4 EEL = 4187.1897 VDWAALS = 10484.9495 EELEC = -113201.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7869.9289 VIRIAL = 7723.4791 VOLUME = 297311.2866 Density = 1.0255 Ewald error estimate: 0.9857E-04 ------------------------------------------------------------------------------ NSTEP = 31100 TIME(PS) = 72.200 TEMP(K) = 300.35 PRESS = -193.3 Etot = -75913.8941 EKtot = 18322.1304 EPtot = -94236.0245 BOND = 690.3721 ANGLE = 1956.0649 DIHED = 783.9259 1-4 NB = 814.9908 1-4 EEL = 4289.0653 VDWAALS = 10139.6407 EELEC = -112910.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7759.1219 VIRIAL = 8999.8823 VOLUME = 297287.7597 Density = 1.0256 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ NSTEP = 31200 TIME(PS) = 72.400 TEMP(K) = 299.77 PRESS = -157.9 Etot = -75892.4019 EKtot = 18286.7504 EPtot = -94179.1524 BOND = 735.5643 ANGLE = 1927.8138 DIHED = 767.7735 1-4 NB = 808.6705 1-4 EEL = 4214.3257 VDWAALS = 10140.5922 EELEC = -112773.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7820.4960 VIRIAL = 8833.6703 VOLUME = 297152.6629 Density = 1.0260 Ewald error estimate: 0.1386E-03 ------------------------------------------------------------------------------ NSTEP = 31300 TIME(PS) = 72.600 TEMP(K) = 299.76 PRESS = -34.6 Etot = -75782.7715 EKtot = 18286.4175 EPtot = -94069.1890 BOND = 718.6787 ANGLE = 1973.7281 DIHED = 779.7169 1-4 NB = 808.5923 1-4 EEL = 4220.0049 VDWAALS = 10189.2865 EELEC = -112759.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7858.4954 VIRIAL = 8080.0304 VOLUME = 296967.6640 Density = 1.0267 Ewald error estimate: 0.2219E-03 ------------------------------------------------------------------------------ NSTEP = 31400 TIME(PS) = 72.800 TEMP(K) = 298.64 PRESS = -201.6 Etot = -75774.6665 EKtot = 18218.1609 EPtot = -93992.8274 BOND = 725.1243 ANGLE = 2044.6881 DIHED = 778.0945 1-4 NB = 805.8262 1-4 EEL = 4208.9290 VDWAALS = 10028.0483 EELEC = -112583.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7816.1193 VIRIAL = 9108.3565 VOLUME = 296906.7833 Density = 1.0269 Ewald error estimate: 0.1256E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 73.000 TEMP(K) = 300.51 PRESS = -233.5 Etot = -75802.6173 EKtot = 18331.8752 EPtot = -94134.4926 BOND = 728.7214 ANGLE = 1973.1278 DIHED = 785.6738 1-4 NB = 813.7125 1-4 EEL = 4200.2031 VDWAALS = 10022.5249 EELEC = -112658.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7831.2148 VIRIAL = 9327.4088 VOLUME = 296797.4480 Density = 1.0272 Ewald error estimate: 0.6323E-04 ------------------------------------------------------------------------------ NSTEP = 31600 TIME(PS) = 73.200 TEMP(K) = 301.54 PRESS = -3.7 Etot = -75676.4438 EKtot = 18394.6470 EPtot = -94071.0908 BOND = 703.8067 ANGLE = 1958.4601 DIHED = 773.0753 1-4 NB = 810.6886 1-4 EEL = 4236.8033 VDWAALS = 10020.5318 EELEC = -112574.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7833.0572 VIRIAL = 7856.6045 VOLUME = 296666.3315 Density = 1.0277 Ewald error estimate: 0.6596E-04 ------------------------------------------------------------------------------ NSTEP = 31700 TIME(PS) = 73.400 TEMP(K) = 300.95 PRESS = 54.4 Etot = -75632.4289 EKtot = 18358.5163 EPtot = -93990.9452 BOND = 735.6788 ANGLE = 1919.5523 DIHED = 776.1629 1-4 NB = 815.0484 1-4 EEL = 4220.5770 VDWAALS = 10375.0850 EELEC = -112833.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7784.7015 VIRIAL = 7436.1739 VOLUME = 296669.7367 Density = 1.0277 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ NSTEP = 31800 TIME(PS) = 73.600 TEMP(K) = 303.95 PRESS = -120.3 Etot = -75641.1789 EKtot = 18541.5427 EPtot = -94182.7215 BOND = 692.6798 ANGLE = 1965.3161 DIHED = 785.8336 1-4 NB = 811.1401 1-4 EEL = 4251.0139 VDWAALS = 10201.6689 EELEC = -112890.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7898.5422 VIRIAL = 8668.7343 VOLUME = 296502.9445 Density = 1.0283 Ewald error estimate: 0.2299E-03 ------------------------------------------------------------------------------ NSTEP = 31900 TIME(PS) = 73.800 TEMP(K) = 302.07 PRESS = 46.3 Etot = -75757.1714 EKtot = 18426.8187 EPtot = -94183.9902 BOND = 696.6938 ANGLE = 1991.6379 DIHED = 774.4646 1-4 NB = 816.4228 1-4 EEL = 4201.0324 VDWAALS = 10189.3559 EELEC = -112853.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7908.0427 VIRIAL = 7611.3555 VOLUME = 296637.8089 Density = 1.0278 Ewald error estimate: 0.1024E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002206 0.01(Removed) NSTEP = 32000 TIME(PS) = 74.000 TEMP(K) = 301.01 PRESS = -141.1 Etot = -75789.8301 EKtot = 18362.5127 EPtot = -94152.3428 BOND = 710.4555 ANGLE = 1953.0501 DIHED = 759.2531 1-4 NB = 815.9004 1-4 EEL = 4307.1684 VDWAALS = 10232.3251 EELEC = -112930.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7886.0348 VIRIAL = 8790.0906 VOLUME = 296657.5196 Density = 1.0277 Ewald error estimate: 0.3224E-04 ------------------------------------------------------------------------------ NSTEP = 32100 TIME(PS) = 74.200 TEMP(K) = 299.54 PRESS = -47.8 Etot = -75808.7720 EKtot = 18272.8881 EPtot = -94081.6601 BOND = 687.1030 ANGLE = 1984.5253 DIHED = 790.4513 1-4 NB = 814.5842 1-4 EEL = 4179.7159 VDWAALS = 10145.7775 EELEC = -112683.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7793.2109 VIRIAL = 8099.1425 VOLUME = 296731.6400 Density = 1.0275 Ewald error estimate: 0.2079E-03 ------------------------------------------------------------------------------ NSTEP = 32200 TIME(PS) = 74.400 TEMP(K) = 297.68 PRESS = 61.5 Etot = -75918.8026 EKtot = 18159.0901 EPtot = -94077.8927 BOND = 758.6952 ANGLE = 1982.2375 DIHED = 766.4120 1-4 NB = 811.3016 1-4 EEL = 4250.6812 VDWAALS = 10361.2135 EELEC = -113008.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7793.2705 VIRIAL = 7399.1214 VOLUME = 296810.2628 Density = 1.0272 Ewald error estimate: 0.3696E-04 ------------------------------------------------------------------------------ NSTEP = 32300 TIME(PS) = 74.600 TEMP(K) = 298.46 PRESS = -178.0 Etot = -75908.4669 EKtot = 18207.1278 EPtot = -94115.5947 BOND = 733.3221 ANGLE = 1963.5021 DIHED = 757.8856 1-4 NB = 824.4266 1-4 EEL = 4237.3591 VDWAALS = 10217.1717 EELEC = -112849.2620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7673.8189 VIRIAL = 8814.5415 VOLUME = 296731.1108 Density = 1.0275 Ewald error estimate: 0.3384E-05 ------------------------------------------------------------------------------ NSTEP = 32400 TIME(PS) = 74.800 TEMP(K) = 298.56 PRESS = 200.6 Etot = -75815.2589 EKtot = 18212.8363 EPtot = -94028.0952 BOND = 722.3518 ANGLE = 1978.5733 DIHED = 767.5036 1-4 NB = 805.9308 1-4 EEL = 4220.9856 VDWAALS = 10245.2756 EELEC = -112768.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7739.7893 VIRIAL = 6454.1119 VOLUME = 296800.3539 Density = 1.0272 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 75.000 TEMP(K) = 301.36 PRESS = -71.5 Etot = -75827.1228 EKtot = 18383.7476 EPtot = -94210.8704 BOND = 677.4389 ANGLE = 1966.1691 DIHED = 766.1290 1-4 NB = 816.9001 1-4 EEL = 4254.1468 VDWAALS = 10396.6865 EELEC = -113088.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7849.9729 VIRIAL = 8308.5920 VOLUME = 296992.9185 Density = 1.0266 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ NSTEP = 32600 TIME(PS) = 75.200 TEMP(K) = 300.17 PRESS = -7.4 Etot = -75871.1054 EKtot = 18311.0529 EPtot = -94182.1582 BOND = 701.4169 ANGLE = 1979.4539 DIHED = 781.2079 1-4 NB = 806.2319 1-4 EEL = 4293.6756 VDWAALS = 10209.7624 EELEC = -112953.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7890.1067 VIRIAL = 7937.5996 VOLUME = 296929.5747 Density = 1.0268 Ewald error estimate: 0.3104E-04 ------------------------------------------------------------------------------ NSTEP = 32700 TIME(PS) = 75.400 TEMP(K) = 297.15 PRESS = -237.4 Etot = -75940.8477 EKtot = 18126.7189 EPtot = -94067.5665 BOND = 696.9735 ANGLE = 1969.4950 DIHED = 767.7927 1-4 NB = 803.4605 1-4 EEL = 4262.9339 VDWAALS = 10151.8049 EELEC = -112720.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7691.4508 VIRIAL = 9213.4168 VOLUME = 296951.8322 Density = 1.0267 Ewald error estimate: 0.1188E-03 ------------------------------------------------------------------------------ NSTEP = 32800 TIME(PS) = 75.600 TEMP(K) = 298.70 PRESS = -16.8 Etot = -75881.0570 EKtot = 18221.4118 EPtot = -94102.4688 BOND = 728.4246 ANGLE = 1920.7693 DIHED = 753.7281 1-4 NB = 807.7534 1-4 EEL = 4254.9002 VDWAALS = 10182.1742 EELEC = -112750.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7890.2873 VIRIAL = 7998.1605 VOLUME = 296897.4127 Density = 1.0269 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ NSTEP = 32900 TIME(PS) = 75.800 TEMP(K) = 297.31 PRESS = -125.8 Etot = -75931.8416 EKtot = 18136.9938 EPtot = -94068.8354 BOND = 721.0215 ANGLE = 1928.7298 DIHED = 787.6494 1-4 NB = 818.7801 1-4 EEL = 4254.4334 VDWAALS = 10033.3654 EELEC = -112612.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7714.9213 VIRIAL = 8521.3065 VOLUME = 296869.1827 Density = 1.0270 Ewald error estimate: 0.1476E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003046 0.01(Removed) NSTEP = 33000 TIME(PS) = 76.000 TEMP(K) = 299.32 PRESS = -45.0 Etot = -75876.4082 EKtot = 18259.2295 EPtot = -94135.6376 BOND = 682.5617 ANGLE = 1962.6605 DIHED = 796.4792 1-4 NB = 809.2450 1-4 EEL = 4282.4054 VDWAALS = 10266.2733 EELEC = -112935.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7754.2699 VIRIAL = 8042.8701 VOLUME = 296772.3347 Density = 1.0273 Ewald error estimate: 0.5170E-04 ------------------------------------------------------------------------------ NSTEP = 33100 TIME(PS) = 76.200 TEMP(K) = 300.69 PRESS = -21.4 Etot = -75896.4163 EKtot = 18342.8484 EPtot = -94239.2648 BOND = 694.6666 ANGLE = 1960.3863 DIHED = 781.9722 1-4 NB = 791.6453 1-4 EEL = 4263.9141 VDWAALS = 10119.0855 EELEC = -112850.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7796.8404 VIRIAL = 7933.8920 VOLUME = 296719.0665 Density = 1.0275 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ NSTEP = 33200 TIME(PS) = 76.400 TEMP(K) = 299.42 PRESS = 42.1 Etot = -75848.6040 EKtot = 18265.4025 EPtot = -94114.0065 BOND = 688.5183 ANGLE = 2021.7597 DIHED = 759.7543 1-4 NB = 807.5514 1-4 EEL = 4263.3967 VDWAALS = 10311.7749 EELEC = -112966.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7797.8193 VIRIAL = 7528.3222 VOLUME = 296753.9685 Density = 1.0274 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ NSTEP = 33300 TIME(PS) = 76.600 TEMP(K) = 299.35 PRESS = -159.8 Etot = -75868.9460 EKtot = 18260.9032 EPtot = -94129.8492 BOND = 683.8042 ANGLE = 1924.3363 DIHED = 763.7006 1-4 NB = 819.6128 1-4 EEL = 4276.2697 VDWAALS = 10108.0876 EELEC = -112705.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7843.1062 VIRIAL = 8866.8027 VOLUME = 296690.3795 Density = 1.0276 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ NSTEP = 33400 TIME(PS) = 76.800 TEMP(K) = 297.96 PRESS = 115.8 Etot = -75775.4805 EKtot = 18176.2551 EPtot = -93951.7356 BOND = 692.3025 ANGLE = 1943.5645 DIHED = 766.7647 1-4 NB = 793.0495 1-4 EEL = 4232.9223 VDWAALS = 10292.0524 EELEC = -112672.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7774.2416 VIRIAL = 7032.4235 VOLUME = 296696.5322 Density = 1.0276 Ewald error estimate: 0.1151E-03 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 77.000 TEMP(K) = 299.98 PRESS = 34.6 Etot = -75686.9211 EKtot = 18299.5114 EPtot = -93986.4325 BOND = 734.6322 ANGLE = 1953.4297 DIHED = 786.3530 1-4 NB = 806.2683 1-4 EEL = 4277.0401 VDWAALS = 10096.5460 EELEC = -112640.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7791.6195 VIRIAL = 7569.7339 VOLUME = 296854.6594 Density = 1.0270 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ NSTEP = 33600 TIME(PS) = 77.200 TEMP(K) = 300.02 PRESS = -228.3 Etot = -75747.1112 EKtot = 18302.1069 EPtot = -94049.2182 BOND = 706.2240 ANGLE = 1929.0577 DIHED = 780.5388 1-4 NB = 798.3439 1-4 EEL = 4269.6573 VDWAALS = 10078.9048 EELEC = -112611.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7944.8861 VIRIAL = 9408.7656 VOLUME = 296914.6630 Density = 1.0268 Ewald error estimate: 0.1509E-03 ------------------------------------------------------------------------------ NSTEP = 33700 TIME(PS) = 77.400 TEMP(K) = 300.87 PRESS = -157.4 Etot = -75834.2525 EKtot = 18353.8991 EPtot = -94188.1516 BOND = 701.3272 ANGLE = 1982.1000 DIHED = 765.1254 1-4 NB = 806.8724 1-4 EEL = 4216.6319 VDWAALS = 10214.5483 EELEC = -112874.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7916.1680 VIRIAL = 8924.9051 VOLUME = 296857.2633 Density = 1.0270 Ewald error estimate: 0.9259E-04 ------------------------------------------------------------------------------ NSTEP = 33800 TIME(PS) = 77.600 TEMP(K) = 297.84 PRESS = 359.1 Etot = -75788.5375 EKtot = 18168.8651 EPtot = -93957.4026 BOND = 679.5946 ANGLE = 1970.5245 DIHED = 763.2578 1-4 NB = 805.6985 1-4 EEL = 4267.9984 VDWAALS = 10411.6869 EELEC = -112856.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7843.1801 VIRIAL = 5539.8072 VOLUME = 297075.6364 Density = 1.0263 Ewald error estimate: 0.5529E-04 ------------------------------------------------------------------------------ NSTEP = 33900 TIME(PS) = 77.800 TEMP(K) = 299.65 PRESS = -185.1 Etot = -75789.8529 EKtot = 18279.5085 EPtot = -94069.3614 BOND = 715.5943 ANGLE = 2001.3817 DIHED = 742.8653 1-4 NB = 805.5677 1-4 EEL = 4249.7376 VDWAALS = 10283.2705 EELEC = -112867.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7794.3505 VIRIAL = 8982.1871 VOLUME = 297164.0418 Density = 1.0260 Ewald error estimate: 0.2225E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003120 0.01(Removed) NSTEP = 34000 TIME(PS) = 78.000 TEMP(K) = 299.23 PRESS = 26.1 Etot = -75889.7949 EKtot = 18253.7579 EPtot = -94143.5529 BOND = 694.0424 ANGLE = 1964.6141 DIHED = 768.7269 1-4 NB = 814.0212 1-4 EEL = 4254.9870 VDWAALS = 10356.3580 EELEC = -112996.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7863.8204 VIRIAL = 7696.2862 VOLUME = 297230.0909 Density = 1.0258 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ NSTEP = 34100 TIME(PS) = 78.200 TEMP(K) = 299.10 PRESS = -66.2 Etot = -75989.3730 EKtot = 18246.0697 EPtot = -94235.4427 BOND = 724.2490 ANGLE = 1912.7534 DIHED = 733.9339 1-4 NB = 818.7029 1-4 EEL = 4242.0211 VDWAALS = 10141.1935 EELEC = -112808.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7796.0996 VIRIAL = 8220.6963 VOLUME = 297159.9626 Density = 1.0260 Ewald error estimate: 0.1065E-03 ------------------------------------------------------------------------------ NSTEP = 34200 TIME(PS) = 78.400 TEMP(K) = 299.23 PRESS = 297.7 Etot = -76035.3151 EKtot = 18254.1331 EPtot = -94289.4482 BOND = 706.4910 ANGLE = 1902.0577 DIHED = 750.4924 1-4 NB = 793.1136 1-4 EEL = 4231.3926 VDWAALS = 10620.0931 EELEC = -113293.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7783.4280 VIRIAL = 5873.3518 VOLUME = 297116.5877 Density = 1.0261 Ewald error estimate: 0.1321E-05 ------------------------------------------------------------------------------ NSTEP = 34300 TIME(PS) = 78.600 TEMP(K) = 299.39 PRESS = -19.6 Etot = -76119.5986 EKtot = 18263.9046 EPtot = -94383.5032 BOND = 705.7644 ANGLE = 1964.7748 DIHED = 790.0657 1-4 NB = 806.9051 1-4 EEL = 4171.3333 VDWAALS = 10291.4681 EELEC = -113113.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7859.3032 VIRIAL = 7984.7826 VOLUME = 297068.8635 Density = 1.0263 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ NSTEP = 34400 TIME(PS) = 78.800 TEMP(K) = 298.55 PRESS = 47.4 Etot = -75968.1170 EKtot = 18212.3671 EPtot = -94180.4842 BOND = 703.3649 ANGLE = 1935.5508 DIHED = 766.0216 1-4 NB = 801.4619 1-4 EEL = 4251.0051 VDWAALS = 10108.3553 EELEC = -112746.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7823.1784 VIRIAL = 7518.9111 VOLUME = 297056.4258 Density = 1.0264 Ewald error estimate: 0.1836E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 79.000 TEMP(K) = 301.03 PRESS = -92.5 Etot = -75879.8349 EKtot = 18363.6270 EPtot = -94243.4620 BOND = 714.2380 ANGLE = 1968.6987 DIHED = 783.3915 1-4 NB = 809.4379 1-4 EEL = 4295.2449 VDWAALS = 10078.0950 EELEC = -112892.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7912.2906 VIRIAL = 8505.8984 VOLUME = 297087.6031 Density = 1.0262 Ewald error estimate: 0.5769E-04 ------------------------------------------------------------------------------ NSTEP = 34600 TIME(PS) = 79.200 TEMP(K) = 298.93 PRESS = -203.9 Etot = -75792.8155 EKtot = 18235.8596 EPtot = -94028.6751 BOND = 694.1649 ANGLE = 1949.3263 DIHED = 757.8779 1-4 NB = 828.0135 1-4 EEL = 4284.1863 VDWAALS = 10088.9249 EELEC = -112631.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7832.3065 VIRIAL = 9140.0787 VOLUME = 297085.8903 Density = 1.0262 Ewald error estimate: 0.1614E-03 ------------------------------------------------------------------------------ NSTEP = 34700 TIME(PS) = 79.400 TEMP(K) = 302.59 PRESS = -75.4 Etot = -75831.1689 EKtot = 18458.7563 EPtot = -94289.9252 BOND = 756.4349 ANGLE = 1937.2036 DIHED = 773.4858 1-4 NB = 793.1564 1-4 EEL = 4264.1383 VDWAALS = 10221.2733 EELEC = -113035.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7926.4689 VIRIAL = 8410.0741 VOLUME = 297135.7180 Density = 1.0261 Ewald error estimate: 0.1312E-03 ------------------------------------------------------------------------------ NSTEP = 34800 TIME(PS) = 79.600 TEMP(K) = 301.36 PRESS = 319.3 Etot = -75853.7739 EKtot = 18383.9453 EPtot = -94237.7192 BOND = 730.5239 ANGLE = 1895.2879 DIHED = 772.3665 1-4 NB = 815.2103 1-4 EEL = 4219.0097 VDWAALS = 10518.9125 EELEC = -113189.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7831.5801 VIRIAL = 5781.9167 VOLUME = 297272.0135 Density = 1.0256 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ NSTEP = 34900 TIME(PS) = 79.800 TEMP(K) = 302.04 PRESS = -180.7 Etot = -75846.8327 EKtot = 18425.4440 EPtot = -94272.2767 BOND = 712.6761 ANGLE = 1918.5796 DIHED = 750.2315 1-4 NB = 799.9094 1-4 EEL = 4236.1469 VDWAALS = 10105.5826 EELEC = -112795.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7867.3277 VIRIAL = 9026.7233 VOLUME = 297217.5384 Density = 1.0258 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004796 0.03(Removed) NSTEP = 35000 TIME(PS) = 80.000 TEMP(K) = 296.49 PRESS = -107.1 Etot = -75852.6177 EKtot = 18086.4323 EPtot = -93939.0501 BOND = 739.0925 ANGLE = 1962.6263 DIHED = 756.9937 1-4 NB = 806.1935 1-4 EEL = 4207.7242 VDWAALS = 10228.9695 EELEC = -112640.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7712.2186 VIRIAL = 8399.7298 VOLUME = 297230.7076 Density = 1.0257 Ewald error estimate: 0.5517E-04 ------------------------------------------------------------------------------ NSTEP = 35100 TIME(PS) = 80.200 TEMP(K) = 301.58 PRESS = 175.5 Etot = -75786.7493 EKtot = 18397.3677 EPtot = -94184.1170 BOND = 715.0201 ANGLE = 1912.9693 DIHED = 783.6638 1-4 NB = 802.0195 1-4 EEL = 4273.1006 VDWAALS = 10235.4371 EELEC = -112906.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7829.2970 VIRIAL = 6702.5749 VOLUME = 297369.9274 Density = 1.0253 Ewald error estimate: 0.3727E-04 ------------------------------------------------------------------------------ NSTEP = 35200 TIME(PS) = 80.400 TEMP(K) = 302.72 PRESS = 87.6 Etot = -75712.0253 EKtot = 18466.7073 EPtot = -94178.7326 BOND = 714.2789 ANGLE = 1958.0063 DIHED = 772.0278 1-4 NB = 807.8995 1-4 EEL = 4222.0991 VDWAALS = 10290.4405 EELEC = -112943.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7910.3341 VIRIAL = 7347.8962 VOLUME = 297365.9513 Density = 1.0253 Ewald error estimate: 0.1016E-03 ------------------------------------------------------------------------------ NSTEP = 35300 TIME(PS) = 80.600 TEMP(K) = 299.05 PRESS = -71.9 Etot = -75844.5172 EKtot = 18242.9738 EPtot = -94087.4910 BOND = 731.5419 ANGLE = 1977.8276 DIHED = 757.3196 1-4 NB = 801.5013 1-4 EEL = 4156.8075 VDWAALS = 10248.2266 EELEC = -112760.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7782.0244 VIRIAL = 8243.2267 VOLUME = 297277.7257 Density = 1.0256 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ NSTEP = 35400 TIME(PS) = 80.800 TEMP(K) = 299.70 PRESS = -241.3 Etot = -75643.0112 EKtot = 18282.7524 EPtot = -93925.7636 BOND = 754.7562 ANGLE = 1948.8506 DIHED = 796.7661 1-4 NB = 823.3473 1-4 EEL = 4256.3605 VDWAALS = 10033.7109 EELEC = -112539.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7828.8512 VIRIAL = 9376.1567 VOLUME = 297040.7627 Density = 1.0264 Ewald error estimate: 0.5772E-04 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 81.000 TEMP(K) = 299.36 PRESS = 84.5 Etot = -75635.6557 EKtot = 18262.0355 EPtot = -93897.6912 BOND = 747.7952 ANGLE = 2013.3485 DIHED = 759.1969 1-4 NB = 811.9655 1-4 EEL = 4239.6563 VDWAALS = 10228.2631 EELEC = -112697.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7820.3225 VIRIAL = 7278.6685 VOLUME = 297031.8421 Density = 1.0264 Ewald error estimate: 0.1100E-03 ------------------------------------------------------------------------------ NSTEP = 35600 TIME(PS) = 81.200 TEMP(K) = 300.41 PRESS = -63.3 Etot = -75698.3857 EKtot = 18325.6296 EPtot = -94024.0153 BOND = 681.9982 ANGLE = 2007.3746 DIHED = 787.8216 1-4 NB = 814.7918 1-4 EEL = 4189.9114 VDWAALS = 10067.2571 EELEC = -112573.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7890.1676 VIRIAL = 8296.3535 VOLUME = 297033.8599 Density = 1.0264 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ NSTEP = 35700 TIME(PS) = 81.400 TEMP(K) = 300.96 PRESS = 15.6 Etot = -75690.7513 EKtot = 18359.6854 EPtot = -94050.4368 BOND = 719.2786 ANGLE = 2003.6913 DIHED = 774.5592 1-4 NB = 819.7087 1-4 EEL = 4167.3909 VDWAALS = 10115.1232 EELEC = -112650.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7873.4562 VIRIAL = 7773.5808 VOLUME = 297111.6270 Density = 1.0262 Ewald error estimate: 0.7007E-04 ------------------------------------------------------------------------------ NSTEP = 35800 TIME(PS) = 81.600 TEMP(K) = 300.44 PRESS = -171.7 Etot = -75822.9039 EKtot = 18327.8772 EPtot = -94150.7811 BOND = 687.7540 ANGLE = 1906.4953 DIHED = 777.0083 1-4 NB = 829.2802 1-4 EEL = 4252.9625 VDWAALS = 10176.6054 EELEC = -112780.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7779.9719 VIRIAL = 8881.5778 VOLUME = 297151.8153 Density = 1.0260 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ NSTEP = 35900 TIME(PS) = 81.800 TEMP(K) = 299.57 PRESS = -12.8 Etot = -75812.1594 EKtot = 18274.5700 EPtot = -94086.7294 BOND = 714.2710 ANGLE = 2001.8070 DIHED = 741.9704 1-4 NB = 818.6005 1-4 EEL = 4226.7412 VDWAALS = 10135.4107 EELEC = -112725.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7794.3817 VIRIAL = 7876.2584 VOLUME = 297137.9115 Density = 1.0261 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003358 0.02(Removed) NSTEP = 36000 TIME(PS) = 82.000 TEMP(K) = 300.63 PRESS = 156.6 Etot = -75707.8903 EKtot = 18339.0639 EPtot = -94046.9542 BOND = 709.8429 ANGLE = 1991.9280 DIHED = 793.1032 1-4 NB = 823.8919 1-4 EEL = 4238.3455 VDWAALS = 10400.6944 EELEC = -113004.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7895.8918 VIRIAL = 6891.1263 VOLUME = 297129.5830 Density = 1.0261 Ewald error estimate: 0.1642E-03 ------------------------------------------------------------------------------ NSTEP = 36100 TIME(PS) = 82.200 TEMP(K) = 299.23 PRESS = -141.0 Etot = -75823.0961 EKtot = 18254.0138 EPtot = -94077.1099 BOND = 687.3440 ANGLE = 2003.3643 DIHED = 762.1603 1-4 NB = 793.2160 1-4 EEL = 4229.1079 VDWAALS = 10302.2926 EELEC = -112854.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7816.7614 VIRIAL = 8721.9531 VOLUME = 297290.0634 Density = 1.0255 Ewald error estimate: 0.7636E-04 ------------------------------------------------------------------------------ NSTEP = 36200 TIME(PS) = 82.400 TEMP(K) = 299.41 PRESS = -196.7 Etot = -75683.6207 EKtot = 18264.7818 EPtot = -93948.4025 BOND = 689.8701 ANGLE = 1996.6655 DIHED = 741.9466 1-4 NB = 801.3249 1-4 EEL = 4232.0031 VDWAALS = 9996.6832 EELEC = -112406.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7781.0930 VIRIAL = 9043.5786 VOLUME = 297315.1354 Density = 1.0255 Ewald error estimate: 0.8529E-05 ------------------------------------------------------------------------------ NSTEP = 36300 TIME(PS) = 82.600 TEMP(K) = 302.62 PRESS = 33.5 Etot = -75594.4488 EKtot = 18460.8421 EPtot = -94055.2909 BOND = 689.0499 ANGLE = 1983.2171 DIHED = 765.7960 1-4 NB = 821.7642 1-4 EEL = 4222.5526 VDWAALS = 10013.2095 EELEC = -112550.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7845.0605 VIRIAL = 7629.8701 VOLUME = 297257.5188 Density = 1.0257 Ewald error estimate: 0.1606E-03 ------------------------------------------------------------------------------ NSTEP = 36400 TIME(PS) = 82.800 TEMP(K) = 301.63 PRESS = 51.2 Etot = -75558.0931 EKtot = 18400.4514 EPtot = -93958.5445 BOND = 741.2399 ANGLE = 1949.9875 DIHED = 798.4718 1-4 NB = 798.0250 1-4 EEL = 4136.3888 VDWAALS = 10176.7098 EELEC = -112559.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.8048 VIRIAL = 7516.0222 VOLUME = 297348.7651 Density = 1.0253 Ewald error estimate: 0.1190E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 83.000 TEMP(K) = 301.70 PRESS = -231.6 Etot = -75566.0375 EKtot = 18404.3912 EPtot = -93970.4287 BOND = 716.3050 ANGLE = 1962.8373 DIHED = 794.8944 1-4 NB = 801.6260 1-4 EEL = 4214.3805 VDWAALS = 10066.7959 EELEC = -112527.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7814.2215 VIRIAL = 9301.0607 VOLUME = 297334.9354 Density = 1.0254 Ewald error estimate: 0.1938E-03 ------------------------------------------------------------------------------ NSTEP = 36600 TIME(PS) = 83.200 TEMP(K) = 299.66 PRESS = -33.4 Etot = -75624.7142 EKtot = 18280.0953 EPtot = -93904.8095 BOND = 680.9216 ANGLE = 1929.5443 DIHED = 782.1294 1-4 NB = 818.2147 1-4 EEL = 4268.6371 VDWAALS = 10173.0469 EELEC = -112557.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7886.4990 VIRIAL = 8100.7696 VOLUME = 297175.8314 Density = 1.0259 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ NSTEP = 36700 TIME(PS) = 83.400 TEMP(K) = 300.52 PRESS = -199.9 Etot = -75699.0424 EKtot = 18332.3738 EPtot = -94031.4162 BOND = 695.6113 ANGLE = 1951.2286 DIHED = 751.1086 1-4 NB = 823.4234 1-4 EEL = 4214.9642 VDWAALS = 10047.1974 EELEC = -112514.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7866.9972 VIRIAL = 9149.4334 VOLUME = 297126.0350 Density = 1.0261 Ewald error estimate: 0.1155E-03 ------------------------------------------------------------------------------ NSTEP = 36800 TIME(PS) = 83.600 TEMP(K) = 300.80 PRESS = -116.8 Etot = -75840.0795 EKtot = 18349.7786 EPtot = -94189.8581 BOND = 687.9528 ANGLE = 1967.0699 DIHED = 754.3496 1-4 NB = 787.0156 1-4 EEL = 4206.7700 VDWAALS = 10036.4565 EELEC = -112629.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.4948 VIRIAL = 8593.9907 VOLUME = 297142.7796 Density = 1.0261 Ewald error estimate: 0.3805E-04 ------------------------------------------------------------------------------ NSTEP = 36900 TIME(PS) = 83.800 TEMP(K) = 298.76 PRESS = -78.5 Etot = -75931.5305 EKtot = 18225.4689 EPtot = -94156.9994 BOND = 719.9303 ANGLE = 1938.8187 DIHED = 787.4429 1-4 NB = 783.2518 1-4 EEL = 4247.0827 VDWAALS = 10191.1435 EELEC = -112824.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7849.9726 VIRIAL = 8353.6703 VOLUME = 297058.8709 Density = 1.0263 Ewald error estimate: 0.6869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001569 0.00(Removed) NSTEP = 37000 TIME(PS) = 84.000 TEMP(K) = 298.83 PRESS = -63.1 Etot = -75893.6172 EKtot = 18229.3760 EPtot = -94122.9932 BOND = 717.9275 ANGLE = 1979.4084 DIHED = 765.8250 1-4 NB = 819.7320 1-4 EEL = 4269.7101 VDWAALS = 9990.2384 EELEC = -112665.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7803.8219 VIRIAL = 8208.3668 VOLUME = 296989.0540 Density = 1.0266 Ewald error estimate: 0.2448E-05 ------------------------------------------------------------------------------ NSTEP = 37100 TIME(PS) = 84.200 TEMP(K) = 301.01 PRESS = 26.9 Etot = -75941.4517 EKtot = 18362.1728 EPtot = -94303.6245 BOND = 704.4428 ANGLE = 1940.6872 DIHED = 761.1918 1-4 NB = 811.2055 1-4 EEL = 4228.9381 VDWAALS = 10222.4235 EELEC = -112972.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7876.0994 VIRIAL = 7703.7265 VOLUME = 296832.1311 Density = 1.0271 Ewald error estimate: 0.2197E-03 ------------------------------------------------------------------------------ NSTEP = 37200 TIME(PS) = 84.400 TEMP(K) = 301.34 PRESS = -143.7 Etot = -76036.5890 EKtot = 18382.7036 EPtot = -94419.2926 BOND = 706.9412 ANGLE = 1935.2514 DIHED = 782.1814 1-4 NB = 801.5098 1-4 EEL = 4245.1455 VDWAALS = 10254.3109 EELEC = -113144.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7834.3197 VIRIAL = 8755.4609 VOLUME = 296897.1067 Density = 1.0269 Ewald error estimate: 0.5837E-04 ------------------------------------------------------------------------------ NSTEP = 37300 TIME(PS) = 84.600 TEMP(K) = 300.60 PRESS = -87.5 Etot = -76039.1847 EKtot = 18337.1960 EPtot = -94376.3807 BOND = 689.0361 ANGLE = 1950.3605 DIHED = 770.9080 1-4 NB = 804.1319 1-4 EEL = 4183.5412 VDWAALS = 10264.1850 EELEC = -113038.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7882.3108 VIRIAL = 8443.0696 VOLUME = 296780.6667 Density = 1.0273 Ewald error estimate: 0.5462E-04 ------------------------------------------------------------------------------ NSTEP = 37400 TIME(PS) = 84.800 TEMP(K) = 301.18 PRESS = 306.6 Etot = -75976.3256 EKtot = 18373.1019 EPtot = -94349.4275 BOND = 678.5411 ANGLE = 1906.0372 DIHED = 755.9656 1-4 NB = 801.8442 1-4 EEL = 4254.2108 VDWAALS = 10247.8851 EELEC = -112993.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7885.9515 VIRIAL = 5920.3500 VOLUME = 296891.6167 Density = 1.0269 Ewald error estimate: 0.3550E-04 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 85.000 TEMP(K) = 299.41 PRESS = 74.7 Etot = -76129.8087 EKtot = 18264.7187 EPtot = -94394.5274 BOND = 675.6108 ANGLE = 1959.6520 DIHED = 764.1460 1-4 NB = 790.1882 1-4 EEL = 4233.5990 VDWAALS = 10299.3373 EELEC = -113117.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7889.4099 VIRIAL = 7410.6971 VOLUME = 296953.4432 Density = 1.0267 Ewald error estimate: 0.5651E-04 ------------------------------------------------------------------------------ NSTEP = 37600 TIME(PS) = 85.200 TEMP(K) = 299.77 PRESS = -82.2 Etot = -75999.9751 EKtot = 18286.5675 EPtot = -94286.5426 BOND = 691.5256 ANGLE = 1881.6938 DIHED = 741.9282 1-4 NB = 802.7510 1-4 EEL = 4269.5590 VDWAALS = 10190.2642 EELEC = -112864.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7774.1060 VIRIAL = 8301.2929 VOLUME = 297075.7124 Density = 1.0263 Ewald error estimate: 0.7443E-04 ------------------------------------------------------------------------------ NSTEP = 37700 TIME(PS) = 85.400 TEMP(K) = 300.33 PRESS = 4.1 Etot = -75990.8673 EKtot = 18320.8433 EPtot = -94311.7106 BOND = 721.0774 ANGLE = 1931.8347 DIHED = 754.9411 1-4 NB = 799.0241 1-4 EEL = 4223.9720 VDWAALS = 10275.7643 EELEC = -113018.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7797.9614 VIRIAL = 7771.8704 VOLUME = 297045.2552 Density = 1.0264 Ewald error estimate: 0.5391E-04 ------------------------------------------------------------------------------ NSTEP = 37800 TIME(PS) = 85.600 TEMP(K) = 297.73 PRESS = 29.8 Etot = -75974.4009 EKtot = 18162.4513 EPtot = -94136.8521 BOND = 687.6129 ANGLE = 1989.6612 DIHED = 740.1390 1-4 NB = 781.2771 1-4 EEL = 4264.8415 VDWAALS = 10287.8746 EELEC = -112888.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7674.0732 VIRIAL = 7482.6922 VOLUME = 297167.7692 Density = 1.0260 Ewald error estimate: 0.3312E-04 ------------------------------------------------------------------------------ NSTEP = 37900 TIME(PS) = 85.800 TEMP(K) = 298.22 PRESS = 72.3 Etot = -75974.1756 EKtot = 18192.0013 EPtot = -94166.1768 BOND = 711.0833 ANGLE = 1938.9188 DIHED = 737.4323 1-4 NB = 818.2390 1-4 EEL = 4233.7671 VDWAALS = 10354.6676 EELEC = -112960.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7734.7502 VIRIAL = 7271.0079 VOLUME = 297223.6874 Density = 1.0258 Ewald error estimate: 0.9589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001834 0.01(Removed) NSTEP = 38000 TIME(PS) = 86.000 TEMP(K) = 297.80 PRESS = 80.8 Etot = -75911.1195 EKtot = 18166.3347 EPtot = -94077.4542 BOND = 704.7816 ANGLE = 1983.8367 DIHED = 738.4698 1-4 NB = 810.6569 1-4 EEL = 4250.9173 VDWAALS = 10117.8490 EELEC = -112683.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7714.5223 VIRIAL = 7195.9855 VOLUME = 297129.5713 Density = 1.0261 Ewald error estimate: 0.9684E-04 ------------------------------------------------------------------------------ NSTEP = 38100 TIME(PS) = 86.200 TEMP(K) = 300.90 PRESS = -277.7 Etot = -75828.7516 EKtot = 18355.4494 EPtot = -94184.2010 BOND = 763.8433 ANGLE = 1923.4919 DIHED = 735.7114 1-4 NB = 794.3798 1-4 EEL = 4184.7764 VDWAALS = 9995.9113 EELEC = -112582.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7828.4982 VIRIAL = 9609.4226 VOLUME = 297033.1421 Density = 1.0264 Ewald error estimate: 0.7496E-04 ------------------------------------------------------------------------------ NSTEP = 38200 TIME(PS) = 86.400 TEMP(K) = 298.18 PRESS = -1.8 Etot = -76108.7825 EKtot = 18189.7559 EPtot = -94298.5384 BOND = 686.4607 ANGLE = 1971.2071 DIHED = 776.3196 1-4 NB = 792.6051 1-4 EEL = 4180.5724 VDWAALS = 10378.2936 EELEC = -113083.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7798.8822 VIRIAL = 7810.3727 VOLUME = 296927.9943 Density = 1.0268 Ewald error estimate: 0.7684E-04 ------------------------------------------------------------------------------ NSTEP = 38300 TIME(PS) = 86.600 TEMP(K) = 295.41 PRESS = 275.1 Etot = -76120.5258 EKtot = 18020.7987 EPtot = -94141.3245 BOND = 734.9103 ANGLE = 1980.8644 DIHED = 791.1063 1-4 NB = 780.7121 1-4 EEL = 4166.6532 VDWAALS = 10616.7248 EELEC = -113212.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7734.9413 VIRIAL = 5971.0881 VOLUME = 296922.6782 Density = 1.0268 Ewald error estimate: 0.3461E-04 ------------------------------------------------------------------------------ NSTEP = 38400 TIME(PS) = 86.800 TEMP(K) = 300.04 PRESS = 196.0 Etot = -76012.5342 EKtot = 18303.4403 EPtot = -94315.9745 BOND = 745.1517 ANGLE = 1906.6075 DIHED = 752.0109 1-4 NB = 801.4116 1-4 EEL = 4231.9850 VDWAALS = 10357.3603 EELEC = -113110.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7783.2156 VIRIAL = 6526.3041 VOLUME = 297063.6046 Density = 1.0263 Ewald error estimate: 0.7613E-05 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 87.000 TEMP(K) = 298.56 PRESS = 4.7 Etot = -76046.1547 EKtot = 18213.1288 EPtot = -94259.2836 BOND = 694.0279 ANGLE = 1951.4671 DIHED = 763.6778 1-4 NB = 809.7524 1-4 EEL = 4253.6433 VDWAALS = 10239.3604 EELEC = -112971.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7799.3533 VIRIAL = 7768.9784 VOLUME = 297041.7679 Density = 1.0264 Ewald error estimate: 0.2912E-04 ------------------------------------------------------------------------------ NSTEP = 38600 TIME(PS) = 87.200 TEMP(K) = 298.38 PRESS = 53.9 Etot = -75885.2753 EKtot = 18201.9025 EPtot = -94087.1778 BOND = 708.6926 ANGLE = 1983.4566 DIHED = 757.2508 1-4 NB = 799.8042 1-4 EEL = 4204.5391 VDWAALS = 10222.2376 EELEC = -112763.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7866.2212 VIRIAL = 7520.3185 VOLUME = 296980.6261 Density = 1.0266 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ NSTEP = 38700 TIME(PS) = 87.400 TEMP(K) = 300.16 PRESS = -28.1 Etot = -75802.8411 EKtot = 18310.3239 EPtot = -94113.1650 BOND = 687.9790 ANGLE = 2026.6220 DIHED = 769.2956 1-4 NB = 795.0961 1-4 EEL = 4188.8984 VDWAALS = 10189.9750 EELEC = -112771.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7847.1047 VIRIAL = 8026.8446 VOLUME = 296778.8820 Density = 1.0273 Ewald error estimate: 0.5515E-04 ------------------------------------------------------------------------------ NSTEP = 38800 TIME(PS) = 87.600 TEMP(K) = 301.84 PRESS = 9.6 Etot = -75727.1489 EKtot = 18412.9522 EPtot = -94140.1011 BOND = 733.6194 ANGLE = 2020.8097 DIHED = 786.0755 1-4 NB = 808.5730 1-4 EEL = 4249.6425 VDWAALS = 10236.7409 EELEC = -112975.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8050.0277 VIRIAL = 7988.5571 VOLUME = 296861.2851 Density = 1.0270 Ewald error estimate: 0.1039E-03 ------------------------------------------------------------------------------ NSTEP = 38900 TIME(PS) = 87.800 TEMP(K) = 299.40 PRESS = 249.2 Etot = -75885.7662 EKtot = 18263.9880 EPtot = -94149.7542 BOND = 717.9803 ANGLE = 1987.5063 DIHED = 784.1200 1-4 NB = 797.7555 1-4 EEL = 4217.7216 VDWAALS = 10304.2377 EELEC = -112959.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7833.8173 VIRIAL = 6235.8793 VOLUME = 296950.8532 Density = 1.0267 Ewald error estimate: 0.3074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003481 0.02(Removed) NSTEP = 39000 TIME(PS) = 88.000 TEMP(K) = 300.88 PRESS = -52.7 Etot = -75832.4918 EKtot = 18354.7101 EPtot = -94187.2019 BOND = 728.5084 ANGLE = 1927.8308 DIHED = 779.1782 1-4 NB = 787.0421 1-4 EEL = 4239.2614 VDWAALS = 10194.9712 EELEC = -112843.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7864.4919 VIRIAL = 8202.6874 VOLUME = 296963.1308 Density = 1.0267 Ewald error estimate: 0.6503E-04 ------------------------------------------------------------------------------ NSTEP = 39100 TIME(PS) = 88.200 TEMP(K) = 299.83 PRESS = 92.5 Etot = -75848.1478 EKtot = 18290.2153 EPtot = -94138.3630 BOND = 703.5219 ANGLE = 1954.6589 DIHED = 760.9042 1-4 NB = 819.0084 1-4 EEL = 4212.7520 VDWAALS = 10438.5297 EELEC = -113027.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7797.8616 VIRIAL = 7205.1022 VOLUME = 296763.8037 Density = 1.0274 Ewald error estimate: 0.7735E-04 ------------------------------------------------------------------------------ NSTEP = 39200 TIME(PS) = 88.400 TEMP(K) = 300.11 PRESS = 181.6 Etot = -75719.8750 EKtot = 18307.5303 EPtot = -94027.4053 BOND = 700.4841 ANGLE = 1941.0898 DIHED = 771.9048 1-4 NB = 815.6814 1-4 EEL = 4256.7964 VDWAALS = 10532.1009 EELEC = -113045.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7903.4481 VIRIAL = 6739.1965 VOLUME = 296991.2478 Density = 1.0266 Ewald error estimate: 0.6952E-04 ------------------------------------------------------------------------------ NSTEP = 39300 TIME(PS) = 88.600 TEMP(K) = 301.76 PRESS = -76.8 Etot = -75669.4632 EKtot = 18408.3476 EPtot = -94077.8108 BOND = 696.9019 ANGLE = 1909.1476 DIHED = 777.1099 1-4 NB = 809.4094 1-4 EEL = 4268.0704 VDWAALS = 10164.8239 EELEC = -112703.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7960.8989 VIRIAL = 8453.2616 VOLUME = 297076.3767 Density = 1.0263 Ewald error estimate: 0.6931E-04 ------------------------------------------------------------------------------ NSTEP = 39400 TIME(PS) = 88.800 TEMP(K) = 299.41 PRESS = 107.4 Etot = -75551.5214 EKtot = 18264.9467 EPtot = -93816.4681 BOND = 716.1667 ANGLE = 1992.3462 DIHED = 745.4675 1-4 NB = 793.4861 1-4 EEL = 4184.0765 VDWAALS = 10383.3133 EELEC = -112631.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7890.5969 VIRIAL = 7201.8379 VOLUME = 297097.0188 Density = 1.0262 Ewald error estimate: 0.5538E-04 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 89.000 TEMP(K) = 299.73 PRESS = 138.2 Etot = -75536.6046 EKtot = 18284.6448 EPtot = -93821.2494 BOND = 704.0462 ANGLE = 1942.4349 DIHED = 768.8462 1-4 NB = 809.4022 1-4 EEL = 4241.4262 VDWAALS = 10326.9478 EELEC = -112614.3531 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7750.3014 VIRIAL = 6863.8014 VOLUME = 297192.5304 Density = 1.0259 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ NSTEP = 39600 TIME(PS) = 89.200 TEMP(K) = 300.75 PRESS = -78.9 Etot = -75521.1338 EKtot = 18346.4105 EPtot = -93867.5443 BOND = 678.5033 ANGLE = 1971.0456 DIHED = 773.5806 1-4 NB = 818.0505 1-4 EEL = 4238.6463 VDWAALS = 10119.5454 EELEC = -112466.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7761.6375 VIRIAL = 8267.9645 VOLUME = 297226.5534 Density = 1.0258 Ewald error estimate: 0.8765E-04 ------------------------------------------------------------------------------ NSTEP = 39700 TIME(PS) = 89.400 TEMP(K) = 300.45 PRESS = 61.7 Etot = -75572.6997 EKtot = 18328.2540 EPtot = -93900.9537 BOND = 735.0032 ANGLE = 1959.3927 DIHED = 773.2279 1-4 NB = 801.5700 1-4 EEL = 4216.0321 VDWAALS = 10192.7037 EELEC = -112578.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7916.4079 VIRIAL = 7520.1336 VOLUME = 297227.3193 Density = 1.0258 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ NSTEP = 39800 TIME(PS) = 89.600 TEMP(K) = 301.78 PRESS = -253.4 Etot = -75637.0155 EKtot = 18409.2315 EPtot = -94046.2470 BOND = 728.6870 ANGLE = 1921.0171 DIHED = 778.1083 1-4 NB = 810.7852 1-4 EEL = 4229.7550 VDWAALS = 10051.6571 EELEC = -112566.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7830.0704 VIRIAL = 9456.7364 VOLUME = 297310.9160 Density = 1.0255 Ewald error estimate: 0.7176E-04 ------------------------------------------------------------------------------ NSTEP = 39900 TIME(PS) = 89.800 TEMP(K) = 300.30 PRESS = -86.8 Etot = -75555.5062 EKtot = 18319.4101 EPtot = -93874.9162 BOND = 738.0957 ANGLE = 1970.7872 DIHED = 759.8285 1-4 NB = 811.7351 1-4 EEL = 4250.5785 VDWAALS = 10084.1416 EELEC = -112490.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7895.1802 VIRIAL = 8452.3843 VOLUME = 297322.9983 Density = 1.0254 Ewald error estimate: 0.1053E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003009 0.01(Removed) NSTEP = 40000 TIME(PS) = 90.000 TEMP(K) = 303.40 PRESS = 62.6 Etot = -75440.7044 EKtot = 18508.2761 EPtot = -93948.9805 BOND = 737.3855 ANGLE = 1927.4882 DIHED = 803.9568 1-4 NB = 823.9872 1-4 EEL = 4231.3082 VDWAALS = 10373.4042 EELEC = -112846.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8033.0530 VIRIAL = 7631.4062 VOLUME = 297388.3733 Density = 1.0252 Ewald error estimate: 0.5849E-04 ------------------------------------------------------------------------------ NSTEP = 40100 TIME(PS) = 90.200 TEMP(K) = 302.87 PRESS = 28.4 Etot = -75557.9805 EKtot = 18476.0031 EPtot = -94033.9836 BOND = 706.4727 ANGLE = 2025.7472 DIHED = 769.3422 1-4 NB = 786.1628 1-4 EEL = 4237.4177 VDWAALS = 10240.4589 EELEC = -112799.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7969.0793 VIRIAL = 7786.9306 VOLUME = 297510.9890 Density = 1.0248 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ NSTEP = 40200 TIME(PS) = 90.400 TEMP(K) = 302.93 PRESS = 61.6 Etot = -75401.9774 EKtot = 18479.8456 EPtot = -93881.8230 BOND = 720.8633 ANGLE = 1952.4064 DIHED = 769.5660 1-4 NB = 832.4954 1-4 EEL = 4239.3798 VDWAALS = 10083.1530 EELEC = -112479.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7981.3948 VIRIAL = 7585.7517 VOLUME = 297699.4825 Density = 1.0241 Ewald error estimate: 0.9572E-04 ------------------------------------------------------------------------------ NSTEP = 40300 TIME(PS) = 90.600 TEMP(K) = 301.38 PRESS = 122.4 Etot = -75642.2806 EKtot = 18384.8772 EPtot = -94027.1578 BOND = 694.1241 ANGLE = 1972.6463 DIHED = 784.6561 1-4 NB = 805.5511 1-4 EEL = 4278.5117 VDWAALS = 10269.1047 EELEC = -112831.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7868.0130 VIRIAL = 7081.4566 VOLUME = 297688.6692 Density = 1.0242 Ewald error estimate: 0.5850E-05 ------------------------------------------------------------------------------ NSTEP = 40400 TIME(PS) = 90.800 TEMP(K) = 302.39 PRESS = 302.2 Etot = -75698.2707 EKtot = 18446.4093 EPtot = -94144.6800 BOND = 721.1695 ANGLE = 1945.3620 DIHED = 763.3161 1-4 NB = 803.6699 1-4 EEL = 4225.7288 VDWAALS = 10322.0053 EELEC = -112925.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7883.2970 VIRIAL = 5940.0496 VOLUME = 297775.9023 Density = 1.0239 Ewald error estimate: 0.1455E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 91.000 TEMP(K) = 299.35 PRESS = 66.0 Etot = -75761.3506 EKtot = 18261.1604 EPtot = -94022.5110 BOND = 702.9639 ANGLE = 2004.5238 DIHED = 819.1313 1-4 NB = 802.2663 1-4 EEL = 4237.5110 VDWAALS = 10295.4713 EELEC = -112884.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7800.2492 VIRIAL = 7375.5907 VOLUME = 297901.0123 Density = 1.0234 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ NSTEP = 40600 TIME(PS) = 91.200 TEMP(K) = 299.18 PRESS = 39.4 Etot = -75680.6980 EKtot = 18251.0391 EPtot = -93931.7370 BOND = 713.4052 ANGLE = 2015.5209 DIHED = 812.8869 1-4 NB = 813.4084 1-4 EEL = 4293.1560 VDWAALS = 10384.0323 EELEC = -112964.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7798.1212 VIRIAL = 7544.5168 VOLUME = 297904.7103 Density = 1.0234 Ewald error estimate: 0.1122E-03 ------------------------------------------------------------------------------ NSTEP = 40700 TIME(PS) = 91.400 TEMP(K) = 301.10 PRESS = 247.8 Etot = -75604.6751 EKtot = 18367.9733 EPtot = -93972.6485 BOND = 707.6775 ANGLE = 2019.5538 DIHED = 794.9785 1-4 NB = 821.9719 1-4 EEL = 4248.8556 VDWAALS = 10208.3397 EELEC = -112774.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7912.3441 VIRIAL = 6318.5862 VOLUME = 297937.8765 Density = 1.0233 Ewald error estimate: 0.1395E-03 ------------------------------------------------------------------------------ NSTEP = 40800 TIME(PS) = 91.600 TEMP(K) = 301.74 PRESS = 29.5 Etot = -75580.9625 EKtot = 18407.2534 EPtot = -93988.2159 BOND = 705.3437 ANGLE = 1977.6247 DIHED = 782.5987 1-4 NB = 812.8967 1-4 EEL = 4206.8745 VDWAALS = 10307.2078 EELEC = -112780.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7945.8665 VIRIAL = 7755.8288 VOLUME = 297910.8685 Density = 1.0234 Ewald error estimate: 0.7847E-04 ------------------------------------------------------------------------------ NSTEP = 40900 TIME(PS) = 91.800 TEMP(K) = 300.09 PRESS = -55.3 Etot = -75590.7652 EKtot = 18306.3593 EPtot = -93897.1244 BOND = 713.9944 ANGLE = 1962.5310 DIHED = 788.9753 1-4 NB = 834.8072 1-4 EEL = 4258.8625 VDWAALS = 10024.3394 EELEC = -112480.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7823.5421 VIRIAL = 8179.4820 VOLUME = 298032.5877 Density = 1.0230 Ewald error estimate: 0.6555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002976 0.01(Removed) NSTEP = 41000 TIME(PS) = 92.000 TEMP(K) = 300.07 PRESS = 222.0 Etot = -75633.9207 EKtot = 18305.1342 EPtot = -93939.0550 BOND = 711.3237 ANGLE = 1950.1373 DIHED = 768.0705 1-4 NB = 815.8024 1-4 EEL = 4263.8929 VDWAALS = 10300.4630 EELEC = -112748.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7822.5745 VIRIAL = 6394.3324 VOLUME = 297904.9198 Density = 1.0234 Ewald error estimate: 0.1625E-03 ------------------------------------------------------------------------------ NSTEP = 41100 TIME(PS) = 92.200 TEMP(K) = 299.76 PRESS = -0.1 Etot = -75737.2925 EKtot = 18286.3073 EPtot = -94023.5998 BOND = 706.1135 ANGLE = 1981.9942 DIHED = 772.9054 1-4 NB = 815.3562 1-4 EEL = 4291.8573 VDWAALS = 10457.5865 EELEC = -113049.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7889.1390 VIRIAL = 7889.7836 VOLUME = 298050.0575 Density = 1.0229 Ewald error estimate: 0.5214E-04 ------------------------------------------------------------------------------ NSTEP = 41200 TIME(PS) = 92.400 TEMP(K) = 303.70 PRESS = 0.1 Etot = -75755.7089 EKtot = 18526.3529 EPtot = -94282.0618 BOND = 693.4160 ANGLE = 1956.6255 DIHED = 754.8635 1-4 NB = 805.4703 1-4 EEL = 4215.1673 VDWAALS = 10320.0424 EELEC = -113027.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7951.1967 VIRIAL = 7950.3328 VOLUME = 298053.7590 Density = 1.0229 Ewald error estimate: 0.4222E-04 ------------------------------------------------------------------------------ NSTEP = 41300 TIME(PS) = 92.600 TEMP(K) = 299.76 PRESS = 11.6 Etot = -75820.3931 EKtot = 18286.3073 EPtot = -94106.7004 BOND = 701.6770 ANGLE = 1961.2343 DIHED = 749.9886 1-4 NB = 789.6606 1-4 EEL = 4248.3441 VDWAALS = 10108.9795 EELEC = -112666.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7843.3031 VIRIAL = 7768.7683 VOLUME = 297932.5809 Density = 1.0233 Ewald error estimate: 0.9020E-04 ------------------------------------------------------------------------------ NSTEP = 41400 TIME(PS) = 92.800 TEMP(K) = 298.61 PRESS = -274.3 Etot = -75909.4919 EKtot = 18216.3293 EPtot = -94125.8212 BOND = 698.5546 ANGLE = 1990.9531 DIHED = 778.9046 1-4 NB = 793.3257 1-4 EEL = 4260.1844 VDWAALS = 10100.3768 EELEC = -112748.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7890.4252 VIRIAL = 9653.9102 VOLUME = 297711.1718 Density = 1.0241 Ewald error estimate: 0.4067E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 93.000 TEMP(K) = 299.54 PRESS = -42.5 Etot = -75883.1279 EKtot = 18272.8750 EPtot = -94156.0029 BOND = 712.0416 ANGLE = 1912.9147 DIHED = 788.2182 1-4 NB = 804.1747 1-4 EEL = 4284.5132 VDWAALS = 10324.9088 EELEC = -112982.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7888.1369 VIRIAL = 8161.2240 VOLUME = 297572.7060 Density = 1.0246 Ewald error estimate: 0.1883E-03 ------------------------------------------------------------------------------ NSTEP = 41600 TIME(PS) = 93.200 TEMP(K) = 297.28 PRESS = 113.4 Etot = -75850.8092 EKtot = 18135.1915 EPtot = -93986.0007 BOND = 733.5047 ANGLE = 2006.2782 DIHED = 781.4437 1-4 NB = 787.5764 1-4 EEL = 4221.7148 VDWAALS = 10258.8652 EELEC = -112775.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7816.8458 VIRIAL = 7088.4339 VOLUME = 297616.1633 Density = 1.0244 Ewald error estimate: 0.2372E-05 ------------------------------------------------------------------------------ NSTEP = 41700 TIME(PS) = 93.400 TEMP(K) = 299.31 PRESS = 73.2 Etot = -75791.7381 EKtot = 18258.6370 EPtot = -94050.3751 BOND = 704.0164 ANGLE = 1985.9512 DIHED = 775.5149 1-4 NB = 811.4424 1-4 EEL = 4271.2500 VDWAALS = 10207.7993 EELEC = -112806.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7873.3788 VIRIAL = 7402.9895 VOLUME = 297726.8883 Density = 1.0240 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ NSTEP = 41800 TIME(PS) = 93.600 TEMP(K) = 298.83 PRESS = 186.8 Etot = -75823.3659 EKtot = 18229.7573 EPtot = -94053.1233 BOND = 682.8096 ANGLE = 1991.3721 DIHED = 772.5992 1-4 NB = 824.4454 1-4 EEL = 4239.5499 VDWAALS = 10199.9921 EELEC = -112763.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.7336 VIRIAL = 6621.7636 VOLUME = 297542.6959 Density = 1.0247 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ NSTEP = 41900 TIME(PS) = 93.800 TEMP(K) = 297.19 PRESS = 42.8 Etot = -75987.9117 EKtot = 18129.4173 EPtot = -94117.3290 BOND = 735.1076 ANGLE = 2005.6586 DIHED = 779.3537 1-4 NB = 812.9215 1-4 EEL = 4252.6830 VDWAALS = 10405.5739 EELEC = -113108.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7677.9350 VIRIAL = 7402.8862 VOLUME = 297612.7817 Density = 1.0244 Ewald error estimate: 0.3978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002634 0.01(Removed) NSTEP = 42000 TIME(PS) = 94.000 TEMP(K) = 301.76 PRESS = 54.8 Etot = -75991.9201 EKtot = 18408.1790 EPtot = -94400.0991 BOND = 678.6579 ANGLE = 1968.7398 DIHED = 778.7155 1-4 NB = 821.4856 1-4 EEL = 4277.3716 VDWAALS = 10374.3487 EELEC = -113299.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7830.6840 VIRIAL = 7478.6219 VOLUME = 297722.7569 Density = 1.0241 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ NSTEP = 42100 TIME(PS) = 94.200 TEMP(K) = 297.84 PRESS = 134.2 Etot = -75971.5215 EKtot = 18169.3813 EPtot = -94140.9028 BOND = 734.7148 ANGLE = 1950.3216 DIHED = 784.3506 1-4 NB = 826.1596 1-4 EEL = 4264.5651 VDWAALS = 10418.2205 EELEC = -113119.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7736.1479 VIRIAL = 6873.6584 VOLUME = 297674.3924 Density = 1.0242 Ewald error estimate: 0.2256E-03 ------------------------------------------------------------------------------ NSTEP = 42200 TIME(PS) = 94.400 TEMP(K) = 298.84 PRESS = 202.9 Etot = -76081.3781 EKtot = 18230.3513 EPtot = -94311.7295 BOND = 712.6870 ANGLE = 2009.9393 DIHED = 769.8312 1-4 NB = 807.4927 1-4 EEL = 4177.9336 VDWAALS = 10546.4435 EELEC = -113336.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7805.0769 VIRIAL = 6501.0061 VOLUME = 297638.3071 Density = 1.0243 Ewald error estimate: 0.6040E-04 ------------------------------------------------------------------------------ NSTEP = 42300 TIME(PS) = 94.600 TEMP(K) = 298.79 PRESS = -71.5 Etot = -75988.7336 EKtot = 18227.0282 EPtot = -94215.7618 BOND = 718.9767 ANGLE = 1991.5626 DIHED = 781.2882 1-4 NB = 798.3743 1-4 EEL = 4201.5425 VDWAALS = 10543.3148 EELEC = -113250.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7781.6695 VIRIAL = 8240.7872 VOLUME = 297520.1012 Density = 1.0248 Ewald error estimate: 0.5305E-04 ------------------------------------------------------------------------------ NSTEP = 42400 TIME(PS) = 94.800 TEMP(K) = 299.12 PRESS = -130.8 Etot = -76083.0627 EKtot = 18247.0193 EPtot = -94330.0820 BOND = 747.7167 ANGLE = 1976.6363 DIHED = 810.2347 1-4 NB = 798.0442 1-4 EEL = 4229.8094 VDWAALS = 10358.8462 EELEC = -113251.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7710.4318 VIRIAL = 8550.2698 VOLUME = 297457.3461 Density = 1.0250 Ewald error estimate: 0.1557E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 95.000 TEMP(K) = 299.75 PRESS = -124.1 Etot = -75928.1519 EKtot = 18285.8605 EPtot = -94214.0124 BOND = 729.1250 ANGLE = 2004.2578 DIHED = 794.7058 1-4 NB = 815.1053 1-4 EEL = 4210.6414 VDWAALS = 10072.1576 EELEC = -112840.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7696.5696 VIRIAL = 8493.4229 VOLUME = 297390.1459 Density = 1.0252 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ NSTEP = 42600 TIME(PS) = 95.200 TEMP(K) = 300.29 PRESS = -14.6 Etot = -75931.1396 EKtot = 18318.2452 EPtot = -94249.3848 BOND = 732.9680 ANGLE = 1975.1114 DIHED = 754.4743 1-4 NB = 822.8952 1-4 EEL = 4236.5359 VDWAALS = 10328.4148 EELEC = -113099.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.2386 VIRIAL = 7915.0341 VOLUME = 297079.8339 Density = 1.0263 Ewald error estimate: 0.9190E-04 ------------------------------------------------------------------------------ NSTEP = 42700 TIME(PS) = 95.400 TEMP(K) = 299.34 PRESS = -327.5 Etot = -75959.7489 EKtot = 18260.7494 EPtot = -94220.4983 BOND = 699.9074 ANGLE = 1957.4394 DIHED = 756.6890 1-4 NB = 810.1621 1-4 EEL = 4223.7544 VDWAALS = 10195.4114 EELEC = -112863.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7755.4519 VIRIAL = 9856.2632 VOLUME = 297057.9893 Density = 1.0263 Ewald error estimate: 0.6070E-04 ------------------------------------------------------------------------------ NSTEP = 42800 TIME(PS) = 95.600 TEMP(K) = 298.66 PRESS = 194.3 Etot = -75966.7746 EKtot = 18219.3749 EPtot = -94186.1495 BOND = 709.4359 ANGLE = 1950.1987 DIHED = 768.4982 1-4 NB = 816.4476 1-4 EEL = 4251.2247 VDWAALS = 10393.0633 EELEC = -113075.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7811.9837 VIRIAL = 6565.8112 VOLUME = 297050.4943 Density = 1.0264 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ NSTEP = 42900 TIME(PS) = 95.800 TEMP(K) = 299.95 PRESS = 9.7 Etot = -75889.5091 EKtot = 18297.6054 EPtot = -94187.1145 BOND = 677.7644 ANGLE = 2003.6575 DIHED = 775.7695 1-4 NB = 820.9081 1-4 EEL = 4220.4468 VDWAALS = 10186.8500 EELEC = -112872.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7846.9216 VIRIAL = 7784.4125 VOLUME = 297170.9550 Density = 1.0260 Ewald error estimate: 0.7894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003835 0.02(Removed) NSTEP = 43000 TIME(PS) = 96.000 TEMP(K) = 297.79 PRESS = -183.9 Etot = -75857.3679 EKtot = 18166.2830 EPtot = -94023.6509 BOND = 706.9944 ANGLE = 1956.9288 DIHED = 792.6940 1-4 NB = 811.7816 1-4 EEL = 4229.1815 VDWAALS = 10222.6183 EELEC = -112743.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7720.7188 VIRIAL = 8900.5931 VOLUME = 297192.3019 Density = 1.0259 Ewald error estimate: 0.1042E-03 ------------------------------------------------------------------------------ NSTEP = 43100 TIME(PS) = 96.200 TEMP(K) = 300.47 PRESS = 21.0 Etot = -75930.3978 EKtot = 18329.7471 EPtot = -94260.1449 BOND = 709.5591 ANGLE = 1973.8165 DIHED = 775.7988 1-4 NB = 814.1130 1-4 EEL = 4285.8698 VDWAALS = 10174.2037 EELEC = -112993.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7717.6332 VIRIAL = 7582.7146 VOLUME = 297000.0350 Density = 1.0265 Ewald error estimate: 0.5040E-05 ------------------------------------------------------------------------------ NSTEP = 43200 TIME(PS) = 96.400 TEMP(K) = 297.17 PRESS = -105.3 Etot = -76006.7679 EKtot = 18128.0123 EPtot = -94134.7802 BOND = 711.8591 ANGLE = 1977.1983 DIHED = 774.5835 1-4 NB = 816.5261 1-4 EEL = 4241.7563 VDWAALS = 10382.8571 EELEC = -113039.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7722.8087 VIRIAL = 8397.9538 VOLUME = 296948.6962 Density = 1.0267 Ewald error estimate: 0.1179E-05 ------------------------------------------------------------------------------ NSTEP = 43300 TIME(PS) = 96.600 TEMP(K) = 298.26 PRESS = -58.8 Etot = -76068.5162 EKtot = 18194.9751 EPtot = -94263.4913 BOND = 724.9656 ANGLE = 1928.0925 DIHED = 765.6095 1-4 NB = 814.0968 1-4 EEL = 4230.5485 VDWAALS = 10338.3909 EELEC = -113065.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7810.6536 VIRIAL = 8187.8895 VOLUME = 296901.7846 Density = 1.0269 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ NSTEP = 43400 TIME(PS) = 96.800 TEMP(K) = 298.84 PRESS = -15.9 Etot = -75997.0485 EKtot = 18229.8415 EPtot = -94226.8901 BOND = 725.2597 ANGLE = 1919.9591 DIHED = 799.8847 1-4 NB = 815.6556 1-4 EEL = 4313.1971 VDWAALS = 10210.3383 EELEC = -113011.1846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7795.0289 VIRIAL = 7896.7595 VOLUME = 296972.3317 Density = 1.0266 Ewald error estimate: 0.1494E-03 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 97.000 TEMP(K) = 299.93 PRESS = -100.6 Etot = -75952.8490 EKtot = 18296.7327 EPtot = -94249.5817 BOND = 694.0550 ANGLE = 1986.0418 DIHED = 791.4071 1-4 NB = 805.6267 1-4 EEL = 4295.0568 VDWAALS = 10133.1188 EELEC = -112954.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7859.0960 VIRIAL = 8504.2240 VOLUME = 296906.8303 Density = 1.0269 Ewald error estimate: 0.3939E-04 ------------------------------------------------------------------------------ NSTEP = 43600 TIME(PS) = 97.200 TEMP(K) = 296.46 PRESS = -13.2 Etot = -75967.6411 EKtot = 18084.9425 EPtot = -94052.5836 BOND = 713.0673 ANGLE = 2002.8033 DIHED = 758.7851 1-4 NB = 816.2919 1-4 EEL = 4247.5695 VDWAALS = 10273.7115 EELEC = -112864.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7739.2853 VIRIAL = 7823.8941 VOLUME = 297034.1569 Density = 1.0264 Ewald error estimate: 0.3867E-04 ------------------------------------------------------------------------------ NSTEP = 43700 TIME(PS) = 97.400 TEMP(K) = 298.38 PRESS = -54.4 Etot = -76048.8146 EKtot = 18202.1960 EPtot = -94251.0106 BOND = 701.3020 ANGLE = 1941.4807 DIHED = 757.6345 1-4 NB = 814.4673 1-4 EEL = 4239.2859 VDWAALS = 10167.9082 EELEC = -112873.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7767.8912 VIRIAL = 8116.7868 VOLUME = 296984.5877 Density = 1.0266 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ NSTEP = 43800 TIME(PS) = 97.600 TEMP(K) = 297.03 PRESS = 355.0 Etot = -76015.7946 EKtot = 18119.4343 EPtot = -94135.2289 BOND = 716.8648 ANGLE = 1968.5909 DIHED = 768.0466 1-4 NB = 804.3256 1-4 EEL = 4205.7941 VDWAALS = 10529.6006 EELEC = -113128.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7775.4142 VIRIAL = 5498.5908 VOLUME = 297065.2707 Density = 1.0263 Ewald error estimate: 0.1087E-03 ------------------------------------------------------------------------------ NSTEP = 43900 TIME(PS) = 97.800 TEMP(K) = 302.06 PRESS = 16.2 Etot = -75938.8978 EKtot = 18426.4413 EPtot = -94365.3391 BOND = 667.9473 ANGLE = 2001.2049 DIHED = 724.8009 1-4 NB = 807.1271 1-4 EEL = 4269.9956 VDWAALS = 10193.1552 EELEC = -113029.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7877.5864 VIRIAL = 7773.6217 VOLUME = 297210.3542 Density = 1.0258 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002860 0.01(Removed) NSTEP = 44000 TIME(PS) = 98.000 TEMP(K) = 301.15 PRESS = 79.1 Etot = -75693.4494 EKtot = 18371.2202 EPtot = -94064.6696 BOND = 706.6864 ANGLE = 2006.2785 DIHED = 784.9506 1-4 NB = 801.9664 1-4 EEL = 4227.6764 VDWAALS = 10392.3416 EELEC = -112984.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7814.2793 VIRIAL = 7306.9200 VOLUME = 297091.2253 Density = 1.0262 Ewald error estimate: 0.4160E-04 ------------------------------------------------------------------------------ NSTEP = 44100 TIME(PS) = 98.200 TEMP(K) = 300.89 PRESS = -133.3 Etot = -75683.6434 EKtot = 18354.8727 EPtot = -94038.5161 BOND = 694.0778 ANGLE = 1956.6988 DIHED = 806.8364 1-4 NB = 809.7343 1-4 EEL = 4231.4709 VDWAALS = 10222.3370 EELEC = -112759.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7924.2665 VIRIAL = 8778.9957 VOLUME = 297023.9151 Density = 1.0265 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ NSTEP = 44200 TIME(PS) = 98.400 TEMP(K) = 301.99 PRESS = 143.9 Etot = -75638.9854 EKtot = 18422.4903 EPtot = -94061.4757 BOND = 701.3308 ANGLE = 2004.5796 DIHED = 768.1478 1-4 NB = 809.2203 1-4 EEL = 4244.3637 VDWAALS = 10396.5614 EELEC = -112985.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7985.0320 VIRIAL = 7062.0730 VOLUME = 297073.9144 Density = 1.0263 Ewald error estimate: 0.1563E-03 ------------------------------------------------------------------------------ NSTEP = 44300 TIME(PS) = 98.600 TEMP(K) = 300.20 PRESS = 55.5 Etot = -75713.8363 EKtot = 18313.2803 EPtot = -94027.1166 BOND = 739.4951 ANGLE = 1991.8758 DIHED = 777.0328 1-4 NB = 816.0208 1-4 EEL = 4284.2459 VDWAALS = 10254.5674 EELEC = -112890.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7859.3406 VIRIAL = 7503.3012 VOLUME = 297169.7151 Density = 1.0260 Ewald error estimate: 0.1110E-03 ------------------------------------------------------------------------------ NSTEP = 44400 TIME(PS) = 98.800 TEMP(K) = 298.02 PRESS = 14.0 Etot = -75728.8368 EKtot = 18179.9896 EPtot = -93908.8264 BOND = 705.8727 ANGLE = 1978.0229 DIHED = 794.2848 1-4 NB = 814.6425 1-4 EEL = 4333.6529 VDWAALS = 10240.6262 EELEC = -112775.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7796.6889 VIRIAL = 7706.7327 VOLUME = 297259.6338 Density = 1.0256 Ewald error estimate: 0.1508E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 99.000 TEMP(K) = 299.60 PRESS = -181.9 Etot = -75809.1503 EKtot = 18276.6934 EPtot = -94085.8437 BOND = 761.3972 ANGLE = 1999.4892 DIHED = 794.9640 1-4 NB = 804.3383 1-4 EEL = 4230.3771 VDWAALS = 10050.7291 EELEC = -112727.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.3841 VIRIAL = 9011.3612 VOLUME = 297156.6272 Density = 1.0260 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ NSTEP = 44600 TIME(PS) = 99.200 TEMP(K) = 300.15 PRESS = -58.1 Etot = -75868.8854 EKtot = 18310.1543 EPtot = -94179.0397 BOND = 734.9969 ANGLE = 1960.0934 DIHED = 761.9044 1-4 NB = 796.9422 1-4 EEL = 4238.9942 VDWAALS = 10272.4816 EELEC = -112944.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.0355 VIRIAL = 8193.5387 VOLUME = 297108.8319 Density = 1.0262 Ewald error estimate: 0.6559E-04 ------------------------------------------------------------------------------ NSTEP = 44700 TIME(PS) = 99.400 TEMP(K) = 298.14 PRESS = -92.4 Etot = -75943.2750 EKtot = 18187.3859 EPtot = -94130.6609 BOND = 738.9595 ANGLE = 1987.0991 DIHED = 769.5906 1-4 NB = 781.3431 1-4 EEL = 4203.5359 VDWAALS = 10159.4523 EELEC = -112770.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7806.3089 VIRIAL = 8398.7844 VOLUME = 296964.5047 Density = 1.0267 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ NSTEP = 44800 TIME(PS) = 99.600 TEMP(K) = 298.52 PRESS = -15.8 Etot = -76026.8668 EKtot = 18210.4273 EPtot = -94237.2941 BOND = 704.0404 ANGLE = 1967.2378 DIHED = 758.6312 1-4 NB = 810.8581 1-4 EEL = 4238.2631 VDWAALS = 10358.5676 EELEC = -113074.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7761.5420 VIRIAL = 7862.8456 VOLUME = 296882.9589 Density = 1.0270 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ NSTEP = 44900 TIME(PS) = 99.800 TEMP(K) = 297.90 PRESS = 39.5 Etot = -75979.8622 EKtot = 18172.4615 EPtot = -94152.3237 BOND = 718.9542 ANGLE = 2007.1532 DIHED = 778.3213 1-4 NB = 807.0612 1-4 EEL = 4234.8240 VDWAALS = 10158.4011 EELEC = -112857.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7750.7378 VIRIAL = 7497.8004 VOLUME = 296848.8427 Density = 1.0271 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001811 0.00(Removed) NSTEP = 45000 TIME(PS) = 100.000 TEMP(K) = 299.25 PRESS = 256.9 Etot = -75958.8180 EKtot = 18255.2395 EPtot = -94214.0575 BOND = 722.5297 ANGLE = 1961.4130 DIHED = 765.9955 1-4 NB = 804.3506 1-4 EEL = 4218.0121 VDWAALS = 10461.0426 EELEC = -113147.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7906.4354 VIRIAL = 6260.3499 VOLUME = 296776.5734 Density = 1.0273 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ NSTEP = 45100 TIME(PS) = 100.200 TEMP(K) = 299.59 PRESS = 181.5 Etot = -75887.7580 EKtot = 18275.9987 EPtot = -94163.7567 BOND = 706.7629 ANGLE = 1935.8267 DIHED = 737.6189 1-4 NB = 815.3048 1-4 EEL = 4246.9926 VDWAALS = 10473.6878 EELEC = -113079.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7833.9265 VIRIAL = 6670.1568 VOLUME = 296894.7929 Density = 1.0269 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ NSTEP = 45200 TIME(PS) = 100.400 TEMP(K) = 298.15 PRESS = 125.4 Etot = -75940.3190 EKtot = 18188.2728 EPtot = -94128.5919 BOND = 653.2829 ANGLE = 1986.8414 DIHED = 784.1691 1-4 NB = 812.5646 1-4 EEL = 4273.8342 VDWAALS = 10314.5199 EELEC = -112953.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7843.0428 VIRIAL = 7039.3822 VOLUME = 296870.3864 Density = 1.0270 Ewald error estimate: 0.9332E-04 ------------------------------------------------------------------------------ NSTEP = 45300 TIME(PS) = 100.600 TEMP(K) = 301.09 PRESS = 245.6 Etot = -75814.6807 EKtot = 18367.1604 EPtot = -94181.8411 BOND = 708.5331 ANGLE = 1978.8846 DIHED = 789.3910 1-4 NB = 818.4838 1-4 EEL = 4292.4674 VDWAALS = 10318.0078 EELEC = -113087.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7837.1646 VIRIAL = 6262.4091 VOLUME = 296929.8449 Density = 1.0268 Ewald error estimate: 0.3748E-04 ------------------------------------------------------------------------------ NSTEP = 45400 TIME(PS) = 100.800 TEMP(K) = 299.12 PRESS = -93.2 Etot = -75844.1988 EKtot = 18246.9034 EPtot = -94091.1022 BOND = 695.9403 ANGLE = 1951.8436 DIHED = 768.0580 1-4 NB = 808.3809 1-4 EEL = 4231.4994 VDWAALS = 10198.2545 EELEC = -112745.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7921.4083 VIRIAL = 8519.1495 VOLUME = 297033.3229 Density = 1.0264 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 101.000 TEMP(K) = 300.89 PRESS = 168.3 Etot = -75811.7777 EKtot = 18355.3065 EPtot = -94167.0842 BOND = 688.5384 ANGLE = 1931.8687 DIHED = 777.9608 1-4 NB = 804.2469 1-4 EEL = 4263.0639 VDWAALS = 10450.3619 EELEC = -113083.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7848.4667 VIRIAL = 6768.9616 VOLUME = 297043.7327 Density = 1.0264 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ NSTEP = 45600 TIME(PS) = 101.200 TEMP(K) = 301.78 PRESS = 97.6 Etot = -75700.7558 EKtot = 18409.5747 EPtot = -94110.3305 BOND = 709.9612 ANGLE = 1932.3537 DIHED = 778.0926 1-4 NB = 796.5308 1-4 EEL = 4204.2460 VDWAALS = 10146.4099 EELEC = -112677.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7854.3036 VIRIAL = 7227.9199 VOLUME = 297166.4796 Density = 1.0260 Ewald error estimate: 0.3176E-04 ------------------------------------------------------------------------------ NSTEP = 45700 TIME(PS) = 101.400 TEMP(K) = 300.14 PRESS = -92.9 Etot = -75840.5812 EKtot = 18309.3166 EPtot = -94149.8978 BOND = 697.2490 ANGLE = 1975.2642 DIHED = 760.5007 1-4 NB = 825.4687 1-4 EEL = 4241.9066 VDWAALS = 10259.6739 EELEC = -112909.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7788.2767 VIRIAL = 8384.5381 VOLUME = 297122.7942 Density = 1.0261 Ewald error estimate: 0.1001E-03 ------------------------------------------------------------------------------ NSTEP = 45800 TIME(PS) = 101.600 TEMP(K) = 299.46 PRESS = -175.2 Etot = -75908.7294 EKtot = 18268.0975 EPtot = -94176.8270 BOND = 687.4953 ANGLE = 1945.8195 DIHED = 745.7874 1-4 NB = 809.9946 1-4 EEL = 4264.2370 VDWAALS = 10083.2491 EELEC = -112713.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7731.3946 VIRIAL = 8854.7347 VOLUME = 297039.3495 Density = 1.0264 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ NSTEP = 45900 TIME(PS) = 101.800 TEMP(K) = 301.59 PRESS = -325.5 Etot = -75987.7524 EKtot = 18397.9477 EPtot = -94385.7001 BOND = 732.3157 ANGLE = 1925.4306 DIHED = 749.3470 1-4 NB = 811.6092 1-4 EEL = 4239.8893 VDWAALS = 10128.9238 EELEC = -112973.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7819.6122 VIRIAL = 9906.6072 VOLUME = 296946.4275 Density = 1.0267 Ewald error estimate: 0.6714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002897 0.01(Removed) NSTEP = 46000 TIME(PS) = 102.000 TEMP(K) = 297.81 PRESS = 95.1 Etot = -76086.3597 EKtot = 18167.0221 EPtot = -94253.3819 BOND = 686.5061 ANGLE = 1979.8002 DIHED = 795.1019 1-4 NB = 817.4372 1-4 EEL = 4273.6574 VDWAALS = 10375.4447 EELEC = -113181.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7781.7566 VIRIAL = 7171.7941 VOLUME = 296917.0178 Density = 1.0268 Ewald error estimate: 0.8766E-04 ------------------------------------------------------------------------------ NSTEP = 46100 TIME(PS) = 102.200 TEMP(K) = 298.63 PRESS = 62.9 Etot = -75871.9951 EKtot = 18216.9648 EPtot = -94088.9599 BOND = 735.6817 ANGLE = 1966.0073 DIHED = 816.7422 1-4 NB = 796.8001 1-4 EEL = 4232.4402 VDWAALS = 10268.4825 EELEC = -112905.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.1053 VIRIAL = 7417.7319 VOLUME = 296922.6390 Density = 1.0268 Ewald error estimate: 0.2077E-05 ------------------------------------------------------------------------------ NSTEP = 46200 TIME(PS) = 102.400 TEMP(K) = 296.66 PRESS = -238.9 Etot = -75982.8798 EKtot = 18097.2991 EPtot = -94080.1789 BOND = 729.8850 ANGLE = 1943.7051 DIHED = 770.6500 1-4 NB = 789.2953 1-4 EEL = 4248.3233 VDWAALS = 10240.9241 EELEC = -112802.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7802.5697 VIRIAL = 9334.0169 VOLUME = 296945.9466 Density = 1.0267 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ NSTEP = 46300 TIME(PS) = 102.600 TEMP(K) = 301.77 PRESS = -92.7 Etot = -75797.8182 EKtot = 18408.9040 EPtot = -94206.7222 BOND = 709.6563 ANGLE = 1933.7031 DIHED = 754.4661 1-4 NB = 811.2559 1-4 EEL = 4235.7655 VDWAALS = 10153.9288 EELEC = -112805.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7882.3661 VIRIAL = 8476.5421 VOLUME = 296779.9405 Density = 1.0273 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ NSTEP = 46400 TIME(PS) = 102.800 TEMP(K) = 298.52 PRESS = -119.2 Etot = -75865.8880 EKtot = 18210.5819 EPtot = -94076.4699 BOND = 701.1324 ANGLE = 2014.8775 DIHED = 764.7720 1-4 NB = 812.6961 1-4 EEL = 4245.6829 VDWAALS = 10230.1257 EELEC = -112845.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7841.7736 VIRIAL = 8605.4287 VOLUME = 296828.6394 Density = 1.0271 Ewald error estimate: 0.1983E-03 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 103.000 TEMP(K) = 299.40 PRESS = -15.5 Etot = -75902.5808 EKtot = 18263.9463 EPtot = -94166.5271 BOND = 719.5752 ANGLE = 1950.8702 DIHED = 741.3439 1-4 NB = 802.1554 1-4 EEL = 4292.5089 VDWAALS = 10175.2768 EELEC = -112848.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7821.3616 VIRIAL = 7920.4129 VOLUME = 296820.0212 Density = 1.0272 Ewald error estimate: 0.6889E-05 ------------------------------------------------------------------------------ NSTEP = 46600 TIME(PS) = 103.200 TEMP(K) = 297.64 PRESS = -120.9 Etot = -75798.3418 EKtot = 18156.9164 EPtot = -93955.2583 BOND = 738.1684 ANGLE = 2006.9335 DIHED = 774.0582 1-4 NB = 781.0885 1-4 EEL = 4208.4571 VDWAALS = 10055.8585 EELEC = -112519.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7835.5348 VIRIAL = 8610.3068 VOLUME = 296726.9404 Density = 1.0275 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ NSTEP = 46700 TIME(PS) = 103.400 TEMP(K) = 298.69 PRESS = 60.2 Etot = -75898.5819 EKtot = 18220.6476 EPtot = -94119.2296 BOND = 718.5837 ANGLE = 1989.9817 DIHED = 758.6693 1-4 NB = 805.7843 1-4 EEL = 4213.8470 VDWAALS = 10233.5594 EELEC = -112839.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7747.4160 VIRIAL = 7361.7748 VOLUME = 296708.7173 Density = 1.0276 Ewald error estimate: 0.2455E-07 ------------------------------------------------------------------------------ NSTEP = 46800 TIME(PS) = 103.600 TEMP(K) = 300.97 PRESS = 12.2 Etot = -75949.9729 EKtot = 18359.7401 EPtot = -94309.7129 BOND = 671.3736 ANGLE = 1978.9976 DIHED = 765.0963 1-4 NB = 820.2505 1-4 EEL = 4275.5057 VDWAALS = 10334.9652 EELEC = -113155.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7896.7038 VIRIAL = 7818.6744 VOLUME = 296819.3464 Density = 1.0272 Ewald error estimate: 0.7393E-04 ------------------------------------------------------------------------------ NSTEP = 46900 TIME(PS) = 103.800 TEMP(K) = 299.78 PRESS = -160.1 Etot = -75870.0003 EKtot = 18287.1963 EPtot = -94157.1966 BOND = 703.2265 ANGLE = 1907.2528 DIHED = 757.5459 1-4 NB = 810.4454 1-4 EEL = 4233.0636 VDWAALS = 10226.1614 EELEC = -112794.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7848.0027 VIRIAL = 8873.9942 VOLUME = 296725.7242 Density = 1.0275 Ewald error estimate: 0.7502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003186 0.02(Removed) NSTEP = 47000 TIME(PS) = 104.000 TEMP(K) = 301.20 PRESS = -88.2 Etot = -75861.5798 EKtot = 18373.9836 EPtot = -94235.5634 BOND = 688.3925 ANGLE = 1945.5512 DIHED = 774.0280 1-4 NB = 819.2759 1-4 EEL = 4270.6549 VDWAALS = 10071.2638 EELEC = -112804.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7794.0945 VIRIAL = 8358.9223 VOLUME = 296614.0559 Density = 1.0279 Ewald error estimate: 0.1429E-03 ------------------------------------------------------------------------------ NSTEP = 47100 TIME(PS) = 104.200 TEMP(K) = 299.15 PRESS = -43.0 Etot = -75912.3744 EKtot = 18248.9701 EPtot = -94161.3445 BOND = 754.1790 ANGLE = 1978.2185 DIHED = 768.2295 1-4 NB = 793.3737 1-4 EEL = 4207.1832 VDWAALS = 10286.8570 EELEC = -112949.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7854.0695 VIRIAL = 8129.3777 VOLUME = 296522.3034 Density = 1.0282 Ewald error estimate: 0.3990E-04 ------------------------------------------------------------------------------ NSTEP = 47200 TIME(PS) = 104.400 TEMP(K) = 299.91 PRESS = 235.2 Etot = -75905.4237 EKtot = 18295.0639 EPtot = -94200.4876 BOND = 726.0603 ANGLE = 1962.0362 DIHED = 759.5530 1-4 NB = 803.7519 1-4 EEL = 4283.7345 VDWAALS = 10319.8590 EELEC = -113055.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7803.1940 VIRIAL = 6297.9429 VOLUME = 296421.7018 Density = 1.0285 Ewald error estimate: 0.8346E-04 ------------------------------------------------------------------------------ NSTEP = 47300 TIME(PS) = 104.600 TEMP(K) = 300.27 PRESS = 280.7 Etot = -75875.7317 EKtot = 18317.0325 EPtot = -94192.7642 BOND = 733.5749 ANGLE = 1911.6406 DIHED = 767.0098 1-4 NB = 797.6186 1-4 EEL = 4207.2269 VDWAALS = 10467.9444 EELEC = -113077.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7871.2581 VIRIAL = 6073.3702 VOLUME = 296604.0248 Density = 1.0279 Ewald error estimate: 0.5729E-04 ------------------------------------------------------------------------------ NSTEP = 47400 TIME(PS) = 104.800 TEMP(K) = 301.67 PRESS = 301.8 Etot = -75929.7853 EKtot = 18402.9026 EPtot = -94332.6879 BOND = 727.8274 ANGLE = 1966.6519 DIHED = 760.7784 1-4 NB = 811.3566 1-4 EEL = 4225.4468 VDWAALS = 10453.5863 EELEC = -113278.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7892.4675 VIRIAL = 5959.7412 VOLUME = 296582.3868 Density = 1.0280 Ewald error estimate: 0.1506E-03 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 105.000 TEMP(K) = 298.27 PRESS = -19.3 Etot = -76084.8691 EKtot = 18195.2037 EPtot = -94280.0728 BOND = 701.9999 ANGLE = 2006.3917 DIHED = 757.0769 1-4 NB = 806.4511 1-4 EEL = 4268.4139 VDWAALS = 10410.0440 EELEC = -113230.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7786.0009 VIRIAL = 7909.7111 VOLUME = 296721.7889 Density = 1.0275 Ewald error estimate: 0.3259E-04 ------------------------------------------------------------------------------ NSTEP = 47600 TIME(PS) = 105.200 TEMP(K) = 300.02 PRESS = 22.6 Etot = -75897.6651 EKtot = 18302.0188 EPtot = -94199.6839 BOND = 721.7809 ANGLE = 2024.6425 DIHED = 749.7877 1-4 NB = 811.0242 1-4 EEL = 4242.6358 VDWAALS = 10289.5292 EELEC = -113039.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7752.4166 VIRIAL = 7607.3329 VOLUME = 296757.3083 Density = 1.0274 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ NSTEP = 47700 TIME(PS) = 105.400 TEMP(K) = 300.02 PRESS = -240.6 Etot = -75810.7847 EKtot = 18301.7828 EPtot = -94112.5676 BOND = 698.5870 ANGLE = 1996.0112 DIHED = 794.1313 1-4 NB = 824.0707 1-4 EEL = 4270.2617 VDWAALS = 10113.9278 EELEC = -112809.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7780.6148 VIRIAL = 9322.8829 VOLUME = 296848.4996 Density = 1.0271 Ewald error estimate: 0.1228E-03 ------------------------------------------------------------------------------ NSTEP = 47800 TIME(PS) = 105.600 TEMP(K) = 300.35 PRESS = 32.7 Etot = -75717.4355 EKtot = 18322.1044 EPtot = -94039.5399 BOND = 729.3485 ANGLE = 1990.1060 DIHED = 760.0520 1-4 NB = 824.0120 1-4 EEL = 4265.0357 VDWAALS = 10140.0759 EELEC = -112748.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7769.6503 VIRIAL = 7560.1449 VOLUME = 296692.0931 Density = 1.0276 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ NSTEP = 47900 TIME(PS) = 105.800 TEMP(K) = 298.36 PRESS = 19.1 Etot = -75683.5284 EKtot = 18200.7441 EPtot = -93884.2725 BOND = 726.9494 ANGLE = 2019.3079 DIHED = 755.4569 1-4 NB = 800.0292 1-4 EEL = 4265.9526 VDWAALS = 10098.5411 EELEC = -112550.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7717.7369 VIRIAL = 7595.1832 VOLUME = 296644.4066 Density = 1.0278 Ewald error estimate: 0.1872E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002771 0.01(Removed) NSTEP = 48000 TIME(PS) = 106.000 TEMP(K) = 300.03 PRESS = 187.1 Etot = -75656.3986 EKtot = 18302.8652 EPtot = -93959.2639 BOND = 701.9112 ANGLE = 2019.4420 DIHED = 752.4135 1-4 NB = 802.9141 1-4 EEL = 4249.9154 VDWAALS = 10463.2343 EELEC = -112949.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7873.2789 VIRIAL = 6674.9911 VOLUME = 296669.3237 Density = 1.0277 Ewald error estimate: 0.1165E-03 ------------------------------------------------------------------------------ NSTEP = 48100 TIME(PS) = 106.200 TEMP(K) = 301.80 PRESS = -112.5 Etot = -75530.0464 EKtot = 18410.8555 EPtot = -93940.9018 BOND = 693.7978 ANGLE = 1908.9915 DIHED = 765.4778 1-4 NB = 809.9715 1-4 EEL = 4282.3998 VDWAALS = 10059.8938 EELEC = -112461.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7897.7174 VIRIAL = 8618.9467 VOLUME = 296876.9692 Density = 1.0270 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ NSTEP = 48200 TIME(PS) = 106.400 TEMP(K) = 301.08 PRESS = -8.9 Etot = -75505.1376 EKtot = 18366.9212 EPtot = -93872.0588 BOND = 677.4614 ANGLE = 2035.9424 DIHED = 755.9417 1-4 NB = 816.2427 1-4 EEL = 4212.9206 VDWAALS = 10158.1682 EELEC = -112528.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7857.6332 VIRIAL = 7914.6701 VOLUME = 297056.2858 Density = 1.0264 Ewald error estimate: 0.3534E-04 ------------------------------------------------------------------------------ NSTEP = 48300 TIME(PS) = 106.600 TEMP(K) = 301.97 PRESS = 155.3 Etot = -75448.1509 EKtot = 18420.7561 EPtot = -93868.9071 BOND = 667.2810 ANGLE = 2015.5248 DIHED = 780.3015 1-4 NB = 837.4192 1-4 EEL = 4299.2682 VDWAALS = 10207.3492 EELEC = -112676.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7834.7504 VIRIAL = 6838.5642 VOLUME = 297080.5190 Density = 1.0263 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ NSTEP = 48400 TIME(PS) = 106.800 TEMP(K) = 301.23 PRESS = 231.3 Etot = -75504.3865 EKtot = 18376.1670 EPtot = -93880.5534 BOND = 675.4763 ANGLE = 1955.9135 DIHED = 779.1833 1-4 NB = 830.4344 1-4 EEL = 4273.6429 VDWAALS = 10369.8673 EELEC = -112765.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7844.2322 VIRIAL = 6359.5288 VOLUME = 297238.6180 Density = 1.0257 Ewald error estimate: 0.3316E-04 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 107.000 TEMP(K) = 301.34 PRESS = 172.3 Etot = -75575.2529 EKtot = 18382.3837 EPtot = -93957.6366 BOND = 705.3410 ANGLE = 1978.5300 DIHED = 810.4604 1-4 NB = 800.2150 1-4 EEL = 4173.3330 VDWAALS = 10509.7760 EELEC = -112935.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7849.5664 VIRIAL = 6743.2396 VOLUME = 297414.7110 Density = 1.0251 Ewald error estimate: 0.1047E-03 ------------------------------------------------------------------------------ NSTEP = 48600 TIME(PS) = 107.200 TEMP(K) = 298.10 PRESS = -47.1 Etot = -75638.9456 EKtot = 18184.7546 EPtot = -93823.7003 BOND = 695.0841 ANGLE = 1963.0506 DIHED = 779.2532 1-4 NB = 819.3417 1-4 EEL = 4299.9873 VDWAALS = 10170.2278 EELEC = -112550.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7696.5814 VIRIAL = 7999.3583 VOLUME = 297599.2368 Density = 1.0245 Ewald error estimate: 0.2590E-04 ------------------------------------------------------------------------------ NSTEP = 48700 TIME(PS) = 107.400 TEMP(K) = 299.27 PRESS = 144.4 Etot = -75450.4083 EKtot = 18256.0366 EPtot = -93706.4449 BOND = 724.7770 ANGLE = 1943.0043 DIHED = 784.9169 1-4 NB = 799.8069 1-4 EEL = 4285.9368 VDWAALS = 10424.2512 EELEC = -112669.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7706.0948 VIRIAL = 6777.7322 VOLUME = 297705.8831 Density = 1.0241 Ewald error estimate: 0.4108E-04 ------------------------------------------------------------------------------ NSTEP = 48800 TIME(PS) = 107.600 TEMP(K) = 302.62 PRESS = 125.3 Etot = -75422.9742 EKtot = 18460.8200 EPtot = -93883.7941 BOND = 704.5790 ANGLE = 1996.8684 DIHED = 774.7421 1-4 NB = 807.0039 1-4 EEL = 4251.8105 VDWAALS = 10352.7350 EELEC = -112771.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7914.6002 VIRIAL = 7108.3947 VOLUME = 297895.7405 Density = 1.0235 Ewald error estimate: 0.1212E-03 ------------------------------------------------------------------------------ NSTEP = 48900 TIME(PS) = 107.800 TEMP(K) = 301.28 PRESS = 136.9 Etot = -75396.1629 EKtot = 18378.8067 EPtot = -93774.9696 BOND = 708.4627 ANGLE = 1948.2949 DIHED = 802.5038 1-4 NB = 819.6057 1-4 EEL = 4256.6553 VDWAALS = 10243.0473 EELEC = -112553.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7843.7684 VIRIAL = 6962.8052 VOLUME = 297950.8117 Density = 1.0233 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002921 0.01(Removed) NSTEP = 49000 TIME(PS) = 108.000 TEMP(K) = 303.48 PRESS = 187.9 Etot = -75514.8970 EKtot = 18513.3169 EPtot = -94028.2139 BOND = 721.8858 ANGLE = 2003.6834 DIHED = 750.5943 1-4 NB = 797.6656 1-4 EEL = 4192.3698 VDWAALS = 10379.7114 EELEC = -112874.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7935.0821 VIRIAL = 6726.2509 VOLUME = 297992.6046 Density = 1.0231 Ewald error estimate: 0.2162E-05 ------------------------------------------------------------------------------ NSTEP = 49100 TIME(PS) = 108.200 TEMP(K) = 299.67 PRESS = 111.8 Etot = -75573.4918 EKtot = 18280.8214 EPtot = -93854.3132 BOND = 694.6932 ANGLE = 1971.3608 DIHED = 772.5564 1-4 NB = 815.4509 1-4 EEL = 4217.2015 VDWAALS = 10174.2923 EELEC = -112499.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7882.7047 VIRIAL = 7163.7383 VOLUME = 297938.0162 Density = 1.0233 Ewald error estimate: 0.4184E-04 ------------------------------------------------------------------------------ NSTEP = 49200 TIME(PS) = 108.400 TEMP(K) = 300.92 PRESS = 255.3 Etot = -75651.1254 EKtot = 18357.1021 EPtot = -94008.2275 BOND = 679.7482 ANGLE = 1974.9253 DIHED = 765.1652 1-4 NB = 818.4741 1-4 EEL = 4236.5928 VDWAALS = 10317.5965 EELEC = -112800.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7877.5138 VIRIAL = 6234.3546 VOLUME = 298074.4426 Density = 1.0228 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ NSTEP = 49300 TIME(PS) = 108.600 TEMP(K) = 299.88 PRESS = -18.3 Etot = -75589.6616 EKtot = 18293.6238 EPtot = -93883.2854 BOND = 749.5389 ANGLE = 1957.0447 DIHED = 794.3202 1-4 NB = 794.3398 1-4 EEL = 4276.3537 VDWAALS = 10183.3106 EELEC = -112638.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7883.0646 VIRIAL = 8001.1185 VOLUME = 298293.1747 Density = 1.0221 Ewald error estimate: 0.1002E-03 ------------------------------------------------------------------------------ NSTEP = 49400 TIME(PS) = 108.800 TEMP(K) = 299.82 PRESS = -68.2 Etot = -75539.6292 EKtot = 18289.7015 EPtot = -93829.3307 BOND = 726.0589 ANGLE = 1956.0843 DIHED = 781.2443 1-4 NB = 813.3691 1-4 EEL = 4214.3801 VDWAALS = 10118.3980 EELEC = -112438.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7827.0157 VIRIAL = 8266.3622 VOLUME = 298214.9587 Density = 1.0224 Ewald error estimate: 0.2912E-04 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 109.000 TEMP(K) = 299.38 PRESS = -110.7 Etot = -75767.4916 EKtot = 18263.2030 EPtot = -94030.6946 BOND = 674.4446 ANGLE = 1997.6956 DIHED = 739.8138 1-4 NB = 806.3178 1-4 EEL = 4217.9742 VDWAALS = 10239.2560 EELEC = -112706.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7739.0948 VIRIAL = 8451.5803 VOLUME = 298187.0584 Density = 1.0225 Ewald error estimate: 0.2980E-04 ------------------------------------------------------------------------------ NSTEP = 49600 TIME(PS) = 109.200 TEMP(K) = 299.85 PRESS = -149.0 Etot = -75826.4682 EKtot = 18291.5332 EPtot = -94118.0014 BOND = 683.6914 ANGLE = 1914.4025 DIHED = 768.5073 1-4 NB = 836.0548 1-4 EEL = 4255.0815 VDWAALS = 10055.4073 EELEC = -112631.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7800.9822 VIRIAL = 8760.0303 VOLUME = 298069.7226 Density = 1.0229 Ewald error estimate: 0.7246E-04 ------------------------------------------------------------------------------ NSTEP = 49700 TIME(PS) = 109.400 TEMP(K) = 298.43 PRESS = -142.4 Etot = -75847.5342 EKtot = 18204.8588 EPtot = -94052.3930 BOND = 688.0475 ANGLE = 1944.3625 DIHED = 788.2993 1-4 NB = 821.0912 1-4 EEL = 4253.7872 VDWAALS = 10098.2511 EELEC = -112646.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7719.2751 VIRIAL = 8635.8870 VOLUME = 298031.2493 Density = 1.0230 Ewald error estimate: 0.3582E-04 ------------------------------------------------------------------------------ NSTEP = 49800 TIME(PS) = 109.600 TEMP(K) = 301.00 PRESS = -138.7 Etot = -75784.9037 EKtot = 18361.5461 EPtot = -94146.4499 BOND = 693.6268 ANGLE = 1933.9507 DIHED = 773.8076 1-4 NB = 802.8879 1-4 EEL = 4207.7276 VDWAALS = 10047.7324 EELEC = -112606.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7887.0591 VIRIAL = 8778.9414 VOLUME = 297813.7017 Density = 1.0237 Ewald error estimate: 0.6673E-04 ------------------------------------------------------------------------------ NSTEP = 49900 TIME(PS) = 109.800 TEMP(K) = 299.52 PRESS = 79.9 Etot = -75859.7096 EKtot = 18271.5918 EPtot = -94131.3015 BOND = 726.8761 ANGLE = 1921.8926 DIHED = 777.1077 1-4 NB = 820.6169 1-4 EEL = 4191.6831 VDWAALS = 10158.1815 EELEC = -112727.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7855.5885 VIRIAL = 7342.2533 VOLUME = 297602.1090 Density = 1.0245 Ewald error estimate: 0.7871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001589 0.00(Removed) NSTEP = 50000 TIME(PS) = 110.000 TEMP(K) = 300.68 PRESS = 16.4 Etot = -75898.5100 EKtot = 18342.4880 EPtot = -94240.9980 BOND = 668.4469 ANGLE = 2026.0748 DIHED = 791.7878 1-4 NB = 835.0714 1-4 EEL = 4207.2825 VDWAALS = 10389.2935 EELEC = -113158.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7812.6294 VIRIAL = 7707.1217 VOLUME = 297610.8404 Density = 1.0244 Ewald error estimate: 0.1517E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 50000 S T E P S NSTEP = 50000 TIME(PS) = 110.000 TEMP(K) = 300.05 PRESS = -58.8 Etot = -75611.8336 EKtot = 18304.1728 EPtot = -93916.0064 BOND = 707.3048 ANGLE = 1969.8246 DIHED = 779.5453 1-4 NB = 805.7114 1-4 EEL = 4234.8293 VDWAALS = 10199.3411 EELEC = -112612.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7833.6797 VIRIAL = 8238.0381 VOLUME = 299230.3628 Density = 1.0193 Ewald error estimate: 0.7077E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50000 TIME(PS) = 110.000 TEMP(K) = 1.71 PRESS = 229.2 Etot = 504.5721 EKtot = 104.3052 EPtot = 480.3409 BOND = 22.2194 ANGLE = 31.9510 DIHED = 19.1584 1-4 NB = 11.5341 1-4 EEL = 33.2840 VDWAALS = 166.3148 EELEC = 605.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 68.7591 VIRIAL = 1566.5498 VOLUME = 6524.4607 Density = 0.0205 Ewald error estimate: 0.5235E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 8653.11 (99.53% of List ) | Other 41.01 ( 0.47% of List ) | List time 8694.12 (10.84% of Nonbo) | Short_ene time 58649.80 (99.30% of Direc) | Other 414.01 ( 0.70% of Direc) | Direct Ewald time 59063.82 (82.58% of Ewald) | Adjust Ewald time 317.07 ( 0.44% of Ewald) | Fill Bspline coeffs 413.33 ( 3.45% of Recip) | Fill charge grid 1717.47 (14.32% of Recip) | Scalar sum 2931.54 (24.44% of Recip) | Grad sum 2223.52 (18.54% of Recip) | FFT time 4707.42 (39.25% of Recip) | Recip Ewald time 11993.61 (16.77% of Ewald) | Force Adjust 75.58 ( 0.11% of Ewald) | Virial junk 52.50 ( 0.07% of Ewald) | Start sycnronization 18.13 ( 0.03% of Ewald) | Ewald time 71521.77 (89.16% of Nonbo) | Nonbond force 80216.02 (99.48% of Force) | Bond/Angle/Dihedral 394.78 ( 0.49% of Force) | Other 22.29 ( 0.03% of Force) | Force time 80633.09 (96.98% of Runmd) | Shake time 331.82 ( 0.40% of Runmd) | Verlet update time 2045.90 ( 2.46% of Runmd) | Ekcmr time 85.78 ( 0.10% of Runmd) | Other 43.85 ( 0.05% of Runmd) | Runmd Time 83140.44 (100.0% of Total) | Total time 83143.38 (100.0% of ALL ) | Highest rstack allocated: 1899802 | Highest istack allocated: 29776 | Job began at 18:42:25.837 on 06/27/2006 | Setup done at 18:42:28.738 on 06/27/2006 | Run done at 17:48:09.220 on 06/28/2006 | wallclock() was called 2060938 times