------------------------------------------------------- Amber 16 SANDER 2016 ------------------------------------------------------- | Run on 02/06/2017 at 11:29:55 | Executable path: sander | Working directory: /home/users/liyangzhu/mywork/testco2 | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: equil.in | MDOUT: equil.out |INPCRD: heat.rst | PARM: box.prmtop |RESTRT: equil.rst | REFC: refc | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: equil.mdcrd |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj Here is the input file: equilibrium for density under NPT &cntrl imin=0,irest=1,ntx=7, ntb=2, ntp=1, pres0=1.0, taup=0.2, cut=15.0, ntr=0, ntc=2, ntf=2, tempi=333.0, temp0=333.0, ntt=3, gamma_ln=1.0, nstlim=500000, dt=0.002, ig=-1, ntpr=100, ntwx=500, ntwr=1000 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting box info from netcdf restart file | NetCDF restart box info found |Largest sphere to fit in unit cell has radius = 28.995 | New format PARM file being parsed. | Version = 1.000 Date = 02/06/17 Time = 10:38:27 NATOM = 6000 NTYPES = 2 NBONH = 0 MBONA = 4000 NTHETH = 0 MTHETA = 2000 NPHIH = 0 MPHIA = 0 NHPARM = 0 NPARM = 0 NNB = 8000 NRES = 2000 NBONA = 4000 NTHETA = 2000 NPHIA = 0 NUMBND = 2 NUMANG = 1 NPTRA = 0 NATYP = 3 NPHB = 0 IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 470323 | Hollerith 20002 | Integer 154009 | Max Pairs 9826000 | nblistReal 72000 | nblist Int 223219 | Total 44171 kbytes | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR Note: ig = -1. Setting random seed to 843850 based on wallclock time in microseconds. -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 1, 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 = 15.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 843850 temp0 = 333.00000, tempi = 333.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 0.20000 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 = 57.993 Box Y = 57.996 Box Z = 57.990 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 60 NFFT2 = 60 NFFT3 = 60 Cutoff= 15.000 Tol =0.100E-04 Ewald Coefficient = 0.17871 Interpolation order = 4 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 276.000 ps Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = -1.20000000 Assuming uniform neutralizing plasma -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 18000. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 18000. NUM_NOSHAKE = 0 CORRECTED RNDFP = 18000. | TOTAL # of degrees of freedom (RNDF) = 18000. --------------------------------------------------- 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 = 0.7766E-11 at 2.666360 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 1907397 | TOTAL SIZE OF NONBOND LIST = 1907397 NSTEP = 100 TIME(PS) = 276.200 TEMP(K) = 148.76 PRESS = -730.1 Etot = 901.9684 EKtot = 2660.4823 EPtot = -1758.5138 BOND = 1377.0192 ANGLE = 1189.1314 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3571.4970 EELEC = -753.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 915.4154 VIRIAL = 3881.4767 VOLUME = 188165.3953 Density = 0.7766 Ewald error estimate: 0.5840E-03 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 276.400 TEMP(K) = 253.31 PRESS = -352.6 Etot = 1785.8690 EKtot = 4530.4087 EPtot = -2744.5397 BOND = 876.4444 ANGLE = 772.6208 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3584.9806 EELEC = -808.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1258.2421 VIRIAL = 2661.5851 VOLUME = 184341.0233 Density = 0.7927 Ewald error estimate: 0.5159E-02 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 276.600 TEMP(K) = 246.62 PRESS = -82.6 Etot = 2439.3788 EKtot = 4410.6477 EPtot = -1971.2688 BOND = 1172.9697 ANGLE = 1143.7373 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3572.9942 EELEC = -714.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1488.6918 VIRIAL = 1814.1291 VOLUME = 182497.5674 Density = 0.8007 Ewald error estimate: 0.2219E-02 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 276.800 TEMP(K) = 245.78 PRESS = -25.6 Etot = 2945.6291 EKtot = 4395.7261 EPtot = -1450.0970 BOND = 1373.9199 ANGLE = 1424.3222 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3567.5766 EELEC = -680.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1625.1974 VIRIAL = 1725.6112 VOLUME = 181932.5404 Density = 0.8032 Ewald error estimate: 0.1514E-02 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 277.000 TEMP(K) = 279.79 PRESS = 91.0 Etot = 3269.0640 EKtot = 5004.0535 EPtot = -1734.9895 BOND = 1128.7790 ANGLE = 1278.4258 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3532.3417 EELEC = -609.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1638.5699 VIRIAL = 1280.1150 VOLUME = 182355.7388 Density = 0.8013 Ewald error estimate: 0.3676E-02 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 277.200 TEMP(K) = 301.37 PRESS = 111.1 Etot = 3635.2518 EKtot = 5389.9360 EPtot = -1754.6842 BOND = 1107.2093 ANGLE = 1218.7621 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3486.3284 EELEC = -594.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1749.0688 VIRIAL = 1308.8720 VOLUME = 183502.4012 Density = 0.7963 Ewald error estimate: 0.2712E-02 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 277.400 TEMP(K) = 294.94 PRESS = 107.5 Etot = 3909.2212 EKtot = 5274.8681 EPtot = -1365.6469 BOND = 1357.3018 ANGLE = 1326.8827 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3460.2317 EELEC = -589.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1844.6619 VIRIAL = 1416.5647 VOLUME = 184401.5231 Density = 0.7925 Ewald error estimate: 0.3144E-02 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 277.600 TEMP(K) = 300.03 PRESS = 176.5 Etot = 4118.0583 EKtot = 5365.8677 EPtot = -1247.8094 BOND = 1330.7153 ANGLE = 1401.4114 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3399.6450 EELEC = -580.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1855.8952 VIRIAL = 1148.2176 VOLUME = 185704.6570 Density = 0.7869 Ewald error estimate: 0.6049E-02 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 277.800 TEMP(K) = 312.31 PRESS = 99.6 Etot = 4233.3203 EKtot = 5585.5865 EPtot = -1352.2662 BOND = 1219.8237 ANGLE = 1343.7728 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3378.5409 EELEC = -537.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1816.5811 VIRIAL = 1414.2319 VOLUME = 187117.3180 Density = 0.7810 Ewald error estimate: 0.1292E-02 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 278.000 TEMP(K) = 315.12 PRESS = 220.8 Etot = 4468.2291 EKtot = 5635.9170 EPtot = -1167.6878 BOND = 1328.4235 ANGLE = 1367.2499 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3299.0886 EELEC = -564.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1865.8428 VIRIAL = 966.8676 VOLUME = 188568.7302 Density = 0.7749 Ewald error estimate: 0.4098E-02 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 278.200 TEMP(K) = 311.71 PRESS = 174.5 Etot = 4681.2424 EKtot = 5574.8538 EPtot = -893.6114 BOND = 1469.9072 ANGLE = 1446.3970 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3262.6140 EELEC = -547.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1917.9804 VIRIAL = 1200.2374 VOLUME = 190513.3808 Density = 0.7670 Ewald error estimate: 0.1457E-02 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 278.400 TEMP(K) = 319.05 PRESS = 138.7 Etot = 4780.0691 EKtot = 5706.0439 EPtot = -925.9747 BOND = 1412.0713 ANGLE = 1443.4744 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3240.5358 EELEC = -540.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1894.0108 VIRIAL = 1319.4623 VOLUME = 191812.3209 Density = 0.7618 Ewald error estimate: 0.1753E-02 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 278.600 TEMP(K) = 327.38 PRESS = 215.0 Etot = 4960.6750 EKtot = 5855.0605 EPtot = -894.3855 BOND = 1414.4245 ANGLE = 1415.8291 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3189.0332 EELEC = -535.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1865.7553 VIRIAL = 970.2428 VOLUME = 192942.3905 Density = 0.7574 Ewald error estimate: 0.3580E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 278.800 TEMP(K) = 321.55 PRESS = 169.2 Etot = 5013.0792 EKtot = 5750.9154 EPtot = -737.8362 BOND = 1500.4838 ANGLE = 1460.8214 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3159.9481 EELEC = -539.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1907.0807 VIRIAL = 1195.5545 VOLUME = 194719.7242 Density = 0.7505 Ewald error estimate: 0.6886E-02 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 279.000 TEMP(K) = 324.01 PRESS = 174.6 Etot = 5096.1537 EKtot = 5794.8725 EPtot = -698.7188 BOND = 1454.5587 ANGLE = 1484.6318 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3132.4139 EELEC = -505.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1912.6006 VIRIAL = 1174.3477 VOLUME = 195864.7097 Density = 0.7461 Ewald error estimate: 0.2586E-02 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 279.200 TEMP(K) = 328.22 PRESS = 236.2 Etot = 5153.5855 EKtot = 5870.1313 EPtot = -716.5458 BOND = 1396.5986 ANGLE = 1472.8154 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3088.0967 EELEC = -497.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1924.3028 VIRIAL = 915.4284 VOLUME = 197842.8645 Density = 0.7386 Ewald error estimate: 0.1894E-02 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 279.400 TEMP(K) = 326.10 PRESS = 175.8 Etot = 5202.4921 EKtot = 5832.2914 EPtot = -629.7994 BOND = 1423.7374 ANGLE = 1510.3478 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3072.2577 EELEC = -491.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1937.6467 VIRIAL = 1180.3635 VOLUME = 199547.5683 Density = 0.7323 Ewald error estimate: 0.6356E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 279.600 TEMP(K) = 329.20 PRESS = 197.2 Etot = 5394.5944 EKtot = 5887.6744 EPtot = -493.0799 BOND = 1503.3469 ANGLE = 1507.6304 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3027.0782 EELEC = -476.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1975.2326 VIRIAL = 1119.0599 VOLUME = 201096.6339 Density = 0.7267 Ewald error estimate: 0.4510E-02 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 279.800 TEMP(K) = 335.63 PRESS = 175.9 Etot = 5435.9951 EKtot = 6002.6029 EPtot = -566.6079 BOND = 1420.3241 ANGLE = 1511.0702 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3034.1400 EELEC = -463.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1962.4145 VIRIAL = 1193.6756 VOLUME = 202465.3127 Density = 0.7218 Ewald error estimate: 0.3817E-02 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 280.000 TEMP(K) = 334.36 PRESS = 211.2 Etot = 5502.3145 EKtot = 5979.9358 EPtot = -477.6213 BOND = 1444.6352 ANGLE = 1548.9545 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -3007.3905 EELEC = -463.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1989.3332 VIRIAL = 1058.1325 VOLUME = 204195.7813 Density = 0.7156 Ewald error estimate: 0.4426E-02 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 280.200 TEMP(K) = 328.46 PRESS = 240.6 Etot = 5562.1772 EKtot = 5874.3940 EPtot = -312.2168 BOND = 1505.8840 ANGLE = 1516.0103 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2916.8566 EELEC = -417.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1959.8917 VIRIAL = 872.1616 VOLUME = 209363.2827 Density = 0.6980 Ewald error estimate: 0.7912E-02 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 280.400 TEMP(K) = 324.98 PRESS = 206.6 Etot = 5339.3803 EKtot = 5812.2182 EPtot = -472.8379 BOND = 1489.7151 ANGLE = 1508.1218 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2984.9324 EELEC = -485.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1948.7235 VIRIAL = 1025.8373 VOLUME = 206853.3068 Density = 0.7064 Ewald error estimate: 0.5135E-02 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 280.600 TEMP(K) = 322.11 PRESS = 197.8 Etot = 5326.1032 EKtot = 5760.8394 EPtot = -434.7362 BOND = 1476.9116 ANGLE = 1511.1012 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2945.0483 EELEC = -477.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1887.5136 VIRIAL = 997.4662 VOLUME = 208438.0709 Density = 0.7011 Ewald error estimate: 0.4270E-02 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 280.800 TEMP(K) = 326.17 PRESS = 104.9 Etot = 5308.6766 EKtot = 5833.4850 EPtot = -524.8084 BOND = 1474.6707 ANGLE = 1448.6828 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2967.9359 EELEC = -480.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1905.1441 VIRIAL = 1429.6520 VOLUME = 209894.4654 Density = 0.6962 Ewald error estimate: 0.5312E-02 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 281.000 TEMP(K) = 325.13 PRESS = 141.3 Etot = 5411.7847 EKtot = 5814.9481 EPtot = -403.1634 BOND = 1511.7109 ANGLE = 1485.2724 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2921.2494 EELEC = -478.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1953.2360 VIRIAL = 1308.7780 VOLUME = 211264.9053 Density = 0.6917 Ewald error estimate: 0.9214E-03 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 281.200 TEMP(K) = 326.30 PRESS = 53.2 Etot = 5449.6584 EKtot = 5835.7320 EPtot = -386.0736 BOND = 1473.4215 ANGLE = 1539.1612 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2947.3776 EELEC = -451.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1958.1514 VIRIAL = 1714.3227 VOLUME = 212132.9630 Density = 0.6889 Ewald error estimate: 0.4861E-02 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 281.400 TEMP(K) = 331.03 PRESS = 196.6 Etot = 5536.2307 EKtot = 5920.3830 EPtot = -384.1523 BOND = 1455.7082 ANGLE = 1503.4793 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2874.5358 EELEC = -468.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2012.3617 VIRIAL = 1106.3259 VOLUME = 213491.5672 Density = 0.6845 Ewald error estimate: 0.4405E-02 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 281.600 TEMP(K) = 328.98 PRESS = 209.8 Etot = 5547.3108 EKtot = 5883.6905 EPtot = -336.3796 BOND = 1509.0872 ANGLE = 1461.5296 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2845.1286 EELEC = -461.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1987.2630 VIRIAL = 1012.0828 VOLUME = 215232.5239 Density = 0.6789 Ewald error estimate: 0.6097E-03 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 281.800 TEMP(K) = 329.14 PRESS = 129.3 Etot = 5547.4694 EKtot = 5886.5092 EPtot = -339.0398 BOND = 1516.6551 ANGLE = 1467.0436 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2857.0931 EELEC = -465.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1990.3002 VIRIAL = 1384.7771 VOLUME = 216915.6056 Density = 0.6737 Ewald error estimate: 0.1446E-02 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 282.000 TEMP(K) = 332.79 PRESS = 242.1 Etot = 5668.5382 EKtot = 5951.8330 EPtot = -283.2948 BOND = 1474.4666 ANGLE = 1477.3760 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2796.7699 EELEC = -438.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1956.8964 VIRIAL = 812.1765 VOLUME = 218975.4485 Density = 0.6673 Ewald error estimate: 0.5387E-02 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 282.200 TEMP(K) = 333.66 PRESS = 187.5 Etot = 5651.9093 EKtot = 5967.3663 EPtot = -315.4570 BOND = 1450.3766 ANGLE = 1461.8362 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2787.5633 EELEC = -440.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1976.9431 VIRIAL = 1082.6149 VOLUME = 220956.3385 Density = 0.6614 Ewald error estimate: 0.1461E-02 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 282.400 TEMP(K) = 331.62 PRESS = 126.7 Etot = 5707.5229 EKtot = 5930.9276 EPtot = -223.4047 BOND = 1481.5297 ANGLE = 1501.7384 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2797.5768 EELEC = -409.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1937.5777 VIRIAL = 1329.0555 VOLUME = 222505.9760 Density = 0.6567 Ewald error estimate: 0.5296E-02 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 282.600 TEMP(K) = 328.53 PRESS = 124.9 Etot = 5611.8712 EKtot = 5875.7415 EPtot = -263.8703 BOND = 1445.4029 ANGLE = 1470.9031 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2767.9851 EELEC = -412.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1955.3635 VIRIAL = 1351.0080 VOLUME = 224114.1968 Density = 0.6520 Ewald error estimate: 0.5170E-02 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 282.800 TEMP(K) = 328.39 PRESS = 167.3 Etot = 5635.6457 EKtot = 5873.1889 EPtot = -237.5432 BOND = 1447.6721 ANGLE = 1485.4997 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2736.6753 EELEC = -434.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1923.7943 VIRIAL = 1110.1148 VOLUME = 225322.2392 Density = 0.6485 Ewald error estimate: 0.3675E-02 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 283.000 TEMP(K) = 330.05 PRESS = 164.9 Etot = 5750.6008 EKtot = 5902.8859 EPtot = -152.2852 BOND = 1456.2782 ANGLE = 1495.8936 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2638.0602 EELEC = -466.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1956.0645 VIRIAL = 1124.8305 VOLUME = 233515.1816 Density = 0.6258 Ewald error estimate: 0.3972E-02 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 283.200 TEMP(K) = 334.78 PRESS = 117.6 Etot = 5825.4363 EKtot = 5987.3800 EPtot = -161.9437 BOND = 1453.5028 ANGLE = 1468.4356 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2657.8371 EELEC = -426.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2017.7290 VIRIAL = 1420.9671 VOLUME = 235048.2322 Density = 0.6217 Ewald error estimate: 0.4306E-03 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 283.400 TEMP(K) = 332.32 PRESS = 214.8 Etot = 5852.0489 EKtot = 5943.3854 EPtot = -91.3365 BOND = 1496.0372 ANGLE = 1443.9568 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2613.0422 EELEC = -418.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1960.7378 VIRIAL = 860.5816 VOLUME = 237175.4716 Density = 0.6161 Ewald error estimate: 0.6514E-02 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 283.600 TEMP(K) = 326.45 PRESS = 154.9 Etot = 5799.1777 EKtot = 5838.4677 EPtot = -39.2900 BOND = 1484.8652 ANGLE = 1515.9275 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2630.0777 EELEC = -410.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1954.2997 VIRIAL = 1155.2013 VOLUME = 238856.8418 Density = 0.6118 Ewald error estimate: 0.1597E-02 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 283.800 TEMP(K) = 327.20 PRESS = 127.8 Etot = 5874.6569 EKtot = 5851.9445 EPtot = 22.7124 BOND = 1510.9659 ANGLE = 1540.9367 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2609.2111 EELEC = -419.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1970.2828 VIRIAL = 1307.7802 VOLUME = 240118.1178 Density = 0.6086 Ewald error estimate: 0.3207E-02 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 284.000 TEMP(K) = 327.50 PRESS = 118.8 Etot = 5880.5084 EKtot = 5857.1778 EPtot = 23.3307 BOND = 1505.6152 ANGLE = 1516.8422 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2598.0473 EELEC = -401.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1941.2848 VIRIAL = 1320.9910 VOLUME = 241907.1067 Density = 0.6041 Ewald error estimate: 0.9114E-03 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 284.200 TEMP(K) = 334.07 PRESS = 91.8 Etot = 5993.2388 EKtot = 5974.7754 EPtot = 18.4634 BOND = 1515.2000 ANGLE = 1527.1539 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2610.1886 EELEC = -413.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2001.6008 VIRIAL = 1519.5721 VOLUME = 243176.0872 Density = 0.6009 Ewald error estimate: 0.3768E-02 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 284.400 TEMP(K) = 333.34 PRESS = 154.8 Etot = 5993.0923 EKtot = 5961.7066 EPtot = 31.3857 BOND = 1459.9744 ANGLE = 1542.4325 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2578.9002 EELEC = -392.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2009.3447 VIRIAL = 1190.5528 VOLUME = 244943.2382 Density = 0.5966 Ewald error estimate: 0.2023E-02 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 284.600 TEMP(K) = 334.33 PRESS = 150.2 Etot = 6063.0928 EKtot = 5979.3819 EPtot = 83.7109 BOND = 1513.7082 ANGLE = 1512.0472 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2558.2296 EELEC = -383.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2018.7416 VIRIAL = 1219.4284 VOLUME = 246545.1544 Density = 0.5927 Ewald error estimate: 0.9491E-02 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 284.800 TEMP(K) = 333.32 PRESS = 147.6 Etot = 6084.6118 EKtot = 5961.3490 EPtot = 123.2628 BOND = 1515.1310 ANGLE = 1538.6111 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2540.4524 EELEC = -390.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1988.3754 VIRIAL = 1197.5736 VOLUME = 248067.7600 Density = 0.5891 Ewald error estimate: 0.9589E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 285.000 TEMP(K) = 330.42 PRESS = 182.5 Etot = 6023.7012 EKtot = 5909.4351 EPtot = 114.2661 BOND = 1426.0783 ANGLE = 1519.6576 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2441.5620 EELEC = -389.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1955.6258 VIRIAL = 957.6571 VOLUME = 253278.9043 Density = 0.5770 Ewald error estimate: 0.2511E-02 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 285.200 TEMP(K) = 328.68 PRESS = 157.6 Etot = 6052.5083 EKtot = 5878.3780 EPtot = 174.1303 BOND = 1454.0148 ANGLE = 1509.9353 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2444.3233 EELEC = -345.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1995.8580 VIRIAL = 1128.7013 VOLUME = 254907.3316 Density = 0.5733 Ewald error estimate: 0.1252E-02 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 285.400 TEMP(K) = 327.91 PRESS = 127.6 Etot = 6004.5632 EKtot = 5864.6626 EPtot = 139.9007 BOND = 1447.4468 ANGLE = 1527.6821 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2459.3309 EELEC = -375.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1925.9551 VIRIAL = 1229.7417 VOLUME = 252796.4931 Density = 0.5781 Ewald error estimate: 0.5189E-02 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 285.600 TEMP(K) = 327.32 PRESS = 164.9 Etot = 5981.5763 EKtot = 5854.1175 EPtot = 127.4588 BOND = 1417.1344 ANGLE = 1501.3211 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2432.7540 EELEC = -358.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1882.7031 VIRIAL = 978.1907 VOLUME = 254101.6773 Density = 0.5751 Ewald error estimate: 0.3264E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 285.800 TEMP(K) = 321.25 PRESS = 163.7 Etot = 5911.5339 EKtot = 5745.3798 EPtot = 166.1541 BOND = 1455.4188 ANGLE = 1487.8375 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2409.0583 EELEC = -368.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1908.0486 VIRIAL = 1004.6956 VOLUME = 255630.7141 Density = 0.5716 Ewald error estimate: 0.3074E-02 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 286.000 TEMP(K) = 327.12 PRESS = 101.7 Etot = 5956.6783 EKtot = 5850.4255 EPtot = 106.2528 BOND = 1409.1953 ANGLE = 1506.0796 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2432.5010 EELEC = -376.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1917.6876 VIRIAL = 1353.5864 VOLUME = 256993.2635 Density = 0.5686 Ewald error estimate: 0.6987E-03 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 286.200 TEMP(K) = 333.70 PRESS = 154.0 Etot = 6087.8992 EKtot = 5968.0739 EPtot = 119.8252 BOND = 1431.4447 ANGLE = 1507.0841 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2425.2907 EELEC = -393.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1989.9503 VIRIAL = 1130.4315 VOLUME = 258507.3774 Density = 0.5653 Ewald error estimate: 0.3174E-02 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 286.400 TEMP(K) = 333.44 PRESS = 117.4 Etot = 6148.2600 EKtot = 5963.3977 EPtot = 184.8623 BOND = 1479.5017 ANGLE = 1514.5408 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2431.8998 EELEC = -377.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2006.1518 VIRIAL = 1346.1205 VOLUME = 260368.8486 Density = 0.5612 Ewald error estimate: 0.3020E-02 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 286.600 TEMP(K) = 327.38 PRESS = 90.5 Etot = 6015.6327 EKtot = 5855.1827 EPtot = 160.4500 BOND = 1453.3804 ANGLE = 1501.1096 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2427.6377 EELEC = -366.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1929.9596 VIRIAL = 1418.4433 VOLUME = 261715.3286 Density = 0.5584 Ewald error estimate: 0.6244E-03 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 286.800 TEMP(K) = 329.31 PRESS = 143.4 Etot = 5996.3087 EKtot = 5889.6746 EPtot = 106.6342 BOND = 1411.4720 ANGLE = 1468.4114 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2392.7950 EELEC = -380.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1929.3254 VIRIAL = 1114.5358 VOLUME = 263089.0714 Density = 0.5554 Ewald error estimate: 0.1612E-02 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 287.000 TEMP(K) = 330.57 PRESS = 113.8 Etot = 6041.5243 EKtot = 5912.1628 EPtot = 129.3615 BOND = 1424.0623 ANGLE = 1475.1004 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2398.2325 EELEC = -371.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1963.6562 VIRIAL = 1312.9378 VOLUME = 264758.2999 Density = 0.5519 Ewald error estimate: 0.4801E-03 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 287.200 TEMP(K) = 326.65 PRESS = 182.4 Etot = 6087.6978 EKtot = 5841.9887 EPtot = 245.7091 BOND = 1458.8002 ANGLE = 1473.7085 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2342.0788 EELEC = -344.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1973.9571 VIRIAL = 923.8045 VOLUME = 266593.7199 Density = 0.5481 Ewald error estimate: 0.2975E-02 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 287.400 TEMP(K) = 325.74 PRESS = 187.1 Etot = 6170.4036 EKtot = 5825.7940 EPtot = 344.6096 BOND = 1445.6303 ANGLE = 1543.5272 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2309.1500 EELEC = -335.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1968.3745 VIRIAL = 884.4229 VOLUME = 268289.5609 Density = 0.5447 Ewald error estimate: 0.8401E-02 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 287.600 TEMP(K) = 333.48 PRESS = 170.6 Etot = 6275.0432 EKtot = 5964.1202 EPtot = 310.9230 BOND = 1484.8370 ANGLE = 1498.8485 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2320.5217 EELEC = -352.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1986.6103 VIRIAL = 992.8122 VOLUME = 269788.0359 Density = 0.5416 Ewald error estimate: 0.5877E-03 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 287.800 TEMP(K) = 335.66 PRESS = 175.3 Etot = 6314.0263 EKtot = 6003.1683 EPtot = 310.8581 BOND = 1497.7592 ANGLE = 1470.4052 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2292.8052 EELEC = -364.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2005.0817 VIRIAL = 975.8754 VOLUME = 271853.2270 Density = 0.5375 Ewald error estimate: 0.5952E-02 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 288.000 TEMP(K) = 332.24 PRESS = 125.5 Etot = 6291.8118 EKtot = 5942.0231 EPtot = 349.7887 BOND = 1478.6154 ANGLE = 1508.9509 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2318.5252 EELEC = -319.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1985.2601 VIRIAL = 1243.6623 VOLUME = 273600.3211 Density = 0.5341 Ewald error estimate: 0.6015E-02 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 288.200 TEMP(K) = 334.98 PRESS = 141.9 Etot = 6309.9433 EKtot = 5990.9422 EPtot = 319.0012 BOND = 1451.6862 ANGLE = 1509.7332 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2292.1040 EELEC = -350.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1987.4913 VIRIAL = 1144.2928 VOLUME = 275296.8601 Density = 0.5308 Ewald error estimate: 0.2483E-02 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 288.400 TEMP(K) = 332.98 PRESS = 160.6 Etot = 6339.5709 EKtot = 5955.2787 EPtot = 384.2922 BOND = 1514.3342 ANGLE = 1485.9008 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2264.7976 EELEC = -351.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1969.8656 VIRIAL = 1008.9468 VOLUME = 277181.4534 Density = 0.5272 Ewald error estimate: 0.4085E-02 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 288.600 TEMP(K) = 333.48 PRESS = 114.3 Etot = 6332.6724 EKtot = 5964.2791 EPtot = 368.3932 BOND = 1464.6135 ANGLE = 1516.4044 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2279.2984 EELEC = -333.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1969.0942 VIRIAL = 1280.6967 VOLUME = 278945.1461 Density = 0.5239 Ewald error estimate: 0.1397E-02 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 288.800 TEMP(K) = 329.84 PRESS = 187.0 Etot = 6238.2778 EKtot = 5899.1760 EPtot = 339.1018 BOND = 1421.5014 ANGLE = 1480.2857 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2228.5025 EELEC = -334.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1964.2896 VIRIAL = 830.9790 VOLUME = 280650.2649 Density = 0.5207 Ewald error estimate: 0.1559E-02 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 289.000 TEMP(K) = 331.64 PRESS = 159.9 Etot = 6369.4506 EKtot = 5931.2197 EPtot = 438.2310 BOND = 1505.4720 ANGLE = 1486.2131 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2238.2609 EELEC = -315.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1967.3677 VIRIAL = 991.7992 VOLUME = 282650.7624 Density = 0.5170 Ewald error estimate: 0.3724E-03 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 289.200 TEMP(K) = 332.62 PRESS = 142.7 Etot = 6343.7911 EKtot = 5948.8742 EPtot = 394.9169 BOND = 1484.3367 ANGLE = 1464.4829 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2228.0516 EELEC = -325.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2000.7104 VIRIAL = 1124.6296 VOLUME = 284429.8294 Density = 0.5138 Ewald error estimate: 0.1858E-03 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 289.400 TEMP(K) = 333.06 PRESS = 166.6 Etot = 6306.3125 EKtot = 5956.7588 EPtot = 349.5537 BOND = 1440.0230 ANGLE = 1440.3337 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2199.8895 EELEC = -330.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1987.7825 VIRIAL = 957.4630 VOLUME = 286372.7745 Density = 0.5103 Ewald error estimate: 0.4348E-02 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 289.600 TEMP(K) = 326.99 PRESS = 134.0 Etot = 6210.2615 EKtot = 5848.1213 EPtot = 362.1402 BOND = 1431.9768 ANGLE = 1461.9711 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2204.1836 EELEC = -327.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1960.5064 VIRIAL = 1127.4083 VOLUME = 287994.6692 Density = 0.5074 Ewald error estimate: 0.1500E-02 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 289.800 TEMP(K) = 325.96 PRESS = 173.9 Etot = 6237.0337 EKtot = 5829.6436 EPtot = 407.3901 BOND = 1476.0821 ANGLE = 1459.7306 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2183.0219 EELEC = -345.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2007.3066 VIRIAL = 918.6240 VOLUME = 289966.7182 Density = 0.5040 Ewald error estimate: 0.3265E-03 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 290.000 TEMP(K) = 325.60 PRESS = 91.4 Etot = 6245.2769 EKtot = 5823.2646 EPtot = 422.0123 BOND = 1485.2539 ANGLE = 1465.2657 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2184.5249 EELEC = -343.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1938.5211 VIRIAL = 1362.5539 VOLUME = 291885.3005 Density = 0.5006 Ewald error estimate: 0.5686E-04 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 290.200 TEMP(K) = 326.45 PRESS = 98.7 Etot = 6243.2755 EKtot = 5838.4391 EPtot = 404.8364 BOND = 1451.9955 ANGLE = 1451.6609 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2141.1113 EELEC = -357.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1917.8967 VIRIAL = 1293.0304 VOLUME = 293334.7337 Density = 0.4982 Ewald error estimate: 0.2633E-02 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 290.400 TEMP(K) = 328.01 PRESS = 114.3 Etot = 6346.6892 EKtot = 5866.4288 EPtot = 480.2605 BOND = 1482.4974 ANGLE = 1466.1115 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2135.7456 EELEC = -332.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1889.6103 VIRIAL = 1163.0645 VOLUME = 294366.7879 Density = 0.4964 Ewald error estimate: 0.3099E-02 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 290.600 TEMP(K) = 327.24 PRESS = 142.0 Etot = 6442.1011 EKtot = 5852.6373 EPtot = 589.4638 BOND = 1507.2631 ANGLE = 1508.0626 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2135.9855 EELEC = -289.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1891.6921 VIRIAL = 984.5917 VOLUME = 295839.1750 Density = 0.4940 Ewald error estimate: 0.6943E-02 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 290.800 TEMP(K) = 329.14 PRESS = 118.5 Etot = 6452.2129 EKtot = 5886.6570 EPtot = 565.5559 BOND = 1525.3768 ANGLE = 1501.1304 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2147.3481 EELEC = -313.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1949.6942 VIRIAL = 1188.4965 VOLUME = 297390.7868 Density = 0.4914 Ewald error estimate: 0.7659E-02 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 291.000 TEMP(K) = 333.75 PRESS = 173.4 Etot = 6516.8893 EKtot = 5968.9622 EPtot = 547.9271 BOND = 1501.0545 ANGLE = 1471.3889 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2114.9702 EELEC = -309.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2031.6771 VIRIAL = 909.9007 VOLUME = 299650.7777 Density = 0.4877 Ewald error estimate: 0.2728E-02 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 291.200 TEMP(K) = 330.27 PRESS = 117.4 Etot = 6488.9244 EKtot = 5906.7101 EPtot = 582.2142 BOND = 1513.2386 ANGLE = 1473.9231 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2125.4444 EELEC = -279.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1952.8681 VIRIAL = 1188.6782 VOLUME = 301481.2354 Density = 0.4847 Ewald error estimate: 0.4623E-02 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 291.400 TEMP(K) = 330.69 PRESS = 103.9 Etot = 6479.4372 EKtot = 5914.3803 EPtot = 565.0569 BOND = 1521.7439 ANGLE = 1473.8471 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2105.8846 EELEC = -324.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1957.0532 VIRIAL = 1277.3217 VOLUME = 303013.2538 Density = 0.4823 Ewald error estimate: 0.6709E-02 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 291.600 TEMP(K) = 329.73 PRESS = 147.3 Etot = 6515.7173 EKtot = 5897.0870 EPtot = 618.6303 BOND = 1497.2026 ANGLE = 1493.7930 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2073.2409 EELEC = -299.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1977.2179 VIRIAL = 1009.0973 VOLUME = 304379.5937 Density = 0.4801 Ewald error estimate: 0.2863E-02 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 291.800 TEMP(K) = 335.72 PRESS = 76.4 Etot = 6597.9978 EKtot = 6004.3483 EPtot = 593.6494 BOND = 1469.0021 ANGLE = 1528.0172 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2093.9893 EELEC = -309.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1965.6390 VIRIAL = 1460.6472 VOLUME = 306026.7101 Density = 0.4775 Ewald error estimate: 0.7106E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 292.000 TEMP(K) = 337.64 PRESS = 134.7 Etot = 6627.5820 EKtot = 6038.5700 EPtot = 589.0120 BOND = 1462.6643 ANGLE = 1480.7713 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2059.7561 EELEC = -294.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1979.7084 VIRIAL = 1084.9492 VOLUME = 307582.4377 Density = 0.4751 Ewald error estimate: 0.3505E-02 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 292.200 TEMP(K) = 334.58 PRESS = 117.0 Etot = 6610.6053 EKtot = 5983.9118 EPtot = 626.6935 BOND = 1480.7271 ANGLE = 1527.3870 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2075.5664 EELEC = -305.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1978.4626 VIRIAL = 1196.4920 VOLUME = 309497.6824 Density = 0.4722 Ewald error estimate: 0.1244E-01 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 292.400 TEMP(K) = 332.93 PRESS = 160.4 Etot = 6657.6066 EKtot = 5954.3462 EPtot = 703.2604 BOND = 1494.8628 ANGLE = 1541.0215 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2038.0467 EELEC = -294.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2001.0964 VIRIAL = 922.9225 VOLUME = 311396.6218 Density = 0.4693 Ewald error estimate: 0.1043E-01 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 292.600 TEMP(K) = 330.26 PRESS = 157.2 Etot = 6578.1858 EKtot = 5906.5965 EPtot = 671.5893 BOND = 1496.5643 ANGLE = 1495.9640 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2020.5348 EELEC = -300.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1974.5186 VIRIAL = 909.7827 VOLUME = 313744.7138 Density = 0.4658 Ewald error estimate: 0.2100E-02 ------------------------------------------------------------------------------ SANDER BOMB in subroutine nonbond_list volume of ucell too big, too many subcells list grid memory needs to be reallocated, restart sander = 597.5864 BOND = 1430.5790 ANGLE = 1489.0696 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -1997.1468 EELEC = -324.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1969.5958 VIRIAL = 1043.9075 VOLUME = 312216.6745 Density = 0.4680 Ewald error estimate: 0.9890E-03 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 293.000 TEMP(K) = 332.27 PRESS = 99.4 Etot = 6571.2424 EKtot = 5942.6100 EPtot = 628.6324 BOND = 1449.1733 ANGLE = 1511.6956 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -2031.0594 EELEC = -301.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1962.6585 VIRIAL = 1289.2230 VOLUME = 313857.5352 Density = 0.4656 Ewald error estimate: 0.6649E-02 ------------------------------------------------------------------------------ SANDER BOMB in subroutine nonbond_list volume of ucell too big, too many subcells list grid memory needs to be reallocated, restart sander