------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 05/16/2007 at 14:40:09 [-O]verwriting output File Assignments: | MDIN: eqlb3.in | MDOUT: 5hdp_eqlb3.out |INPCRD: 5hdp_eqlb2.rst7 | PARM: 5hdp.prmtop |RESTRT: 5hdp_eqlb3.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 5hdp_eqlb3.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Equillibration Run &cntrl imin=0, irest=1, ntx=7, ntb = 2, Pres0 = 1.0, ntp = 1 ntr=0, ntc=2, ntf=2, tempi=300.00, temp0=300.00, ntt=3, gamma_ln=1.0, nstlim = 100000, dt= 0.002, ntpr = 500, ntwx = 1000, ntwr = 1000, cut = 10 / END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 36.570 | New format PARM file being parsed. | Version = 1.000 Date = 05/11/07 Time = 08:50:41 NATOM = 55384 NTYPES = 21 NBONH = 51982 MBONA = 3530 NTHETH = 7278 MTHETA = 4877 NPHIH = 13781 MPHIA = 10173 NHPARM = 0 NPARM = 0 NNB = 101581 NRES = 16663 NBONA = 3530 NTHETA = 4877 NPHIA = 10173 NUMBND = 90 NUMANG = 185 NPTRA = 76 NATYP = 58 NPHB = 1 IFBOX = 2 NMXRS = 41 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 3879330 | Hollerith 348969 | Integer 3227175 | Max Pairs 7975296 | Max Rstack 2041708 | Max Istack 276920 | Total 92462 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 = 500, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 1000, 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 = 100000, 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 = 1.00000 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 = 89.578 Box Y = 89.578 Box Z = 89.578 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 90 NFFT2 = 90 NFFT3 = 90 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 = 320.000 ps Number of triangulated 3-point waters found: 16257 | Atom division among processors: | 0 13846 27694 41539 55384 | Running AMBER/MPI version on 4 nodes Sum of charges from parm topology file = -0.00003023 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 = 0.3338E-14 at 2.509280 | CHECK d/dx switch(x): max rel err = 0.8155E-11 at 2.730040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 5124810 | TOTAL SIZE OF NONBOND LIST = 19964018 NSTEP = 500 TIME(PS) = 321.000 TEMP(K) = 300.16 PRESS = 139.8 Etot = -133207.8709 EKtot = 34049.0632 EPtot = -167256.9341 BOND = 1292.7282 ANGLE = 3472.4972 DIHED = 4696.7412 1-4 NB = 1569.8549 1-4 EEL = 11341.0865 VDWAALS = 19054.7737 EELEC = -208684.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14675.2846 VIRIAL = 13004.4342 VOLUME = 553696.7733 Density = 1.0247 Ewald error estimate: 0.1758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003039 0.01(Removed) NSTEP = 1000 TIME(PS) = 322.000 TEMP(K) = 298.66 PRESS = -45.5 Etot = -133226.2418 EKtot = 33878.7631 EPtot = -167105.0049 BOND = 1312.1969 ANGLE = 3541.4925 DIHED = 4696.0002 1-4 NB = 1543.3837 1-4 EEL = 11331.8920 VDWAALS = 18783.4659 EELEC = -208313.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14503.5546 VIRIAL = 15048.9270 VOLUME = 554621.6638 Density = 1.0230 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 323.000 TEMP(K) = 299.58 PRESS = -12.5 Etot = -133025.5851 EKtot = 33982.6477 EPtot = -167008.2327 BOND = 1293.1071 ANGLE = 3598.6450 DIHED = 4763.9369 1-4 NB = 1525.3214 1-4 EEL = 11341.6247 VDWAALS = 18807.1493 EELEC = -208338.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14480.8597 VIRIAL = 14630.7097 VOLUME = 554056.2027 Density = 1.0240 Ewald error estimate: 0.5624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001809 0.00(Removed) NSTEP = 2000 TIME(PS) = 324.000 TEMP(K) = 300.92 PRESS = 38.3 Etot = -133142.9595 EKtot = 34134.7799 EPtot = -167277.7394 BOND = 1329.1348 ANGLE = 3519.7398 DIHED = 4688.4255 1-4 NB = 1541.1639 1-4 EEL = 11330.5883 VDWAALS = 18905.5339 EELEC = -208592.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14689.2761 VIRIAL = 14231.1561 VOLUME = 554630.2887 Density = 1.0230 Ewald error estimate: 0.3231E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 325.000 TEMP(K) = 297.42 PRESS = 106.4 Etot = -133278.3401 EKtot = 33737.5943 EPtot = -167015.9343 BOND = 1343.8996 ANGLE = 3580.5158 DIHED = 4738.8564 1-4 NB = 1537.3729 1-4 EEL = 11383.4402 VDWAALS = 18956.7664 EELEC = -208556.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14476.8183 VIRIAL = 13204.7623 VOLUME = 553545.3866 Density = 1.0250 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003140 0.01(Removed) NSTEP = 3000 TIME(PS) = 326.000 TEMP(K) = 301.26 PRESS = -64.6 Etot = -132932.8073 EKtot = 34173.3320 EPtot = -167106.1393 BOND = 1264.5068 ANGLE = 3557.5882 DIHED = 4695.8234 1-4 NB = 1512.8455 1-4 EEL = 11342.4852 VDWAALS = 19078.6873 EELEC = -208558.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14578.7942 VIRIAL = 15351.4285 VOLUME = 554010.2158 Density = 1.0241 Ewald error estimate: 0.1142E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 327.000 TEMP(K) = 297.85 PRESS = 61.5 Etot = -133300.6211 EKtot = 33786.9660 EPtot = -167087.5872 BOND = 1299.1582 ANGLE = 3591.0620 DIHED = 4700.4632 1-4 NB = 1542.3830 1-4 EEL = 11291.8078 VDWAALS = 19018.7034 EELEC = -208531.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14505.1846 VIRIAL = 13769.4012 VOLUME = 554075.7868 Density = 1.0240 Ewald error estimate: 0.1748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002235 0.01(Removed) NSTEP = 4000 TIME(PS) = 328.000 TEMP(K) = 299.86 PRESS = 103.1 Etot = -133199.8998 EKtot = 34014.4328 EPtot = -167214.3326 BOND = 1335.1792 ANGLE = 3510.1876 DIHED = 4745.0068 1-4 NB = 1513.4178 1-4 EEL = 11225.6357 VDWAALS = 19036.3282 EELEC = -208580.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14607.3061 VIRIAL = 13373.9333 VOLUME = 553947.1025 Density = 1.0242 Ewald error estimate: 0.9991E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 329.000 TEMP(K) = 299.31 PRESS = 56.7 Etot = -132990.8068 EKtot = 33951.9764 EPtot = -166942.7831 BOND = 1311.6176 ANGLE = 3529.6419 DIHED = 4675.5280 1-4 NB = 1531.3303 1-4 EEL = 11322.6688 VDWAALS = 19006.7155 EELEC = -208320.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14699.7166 VIRIAL = 14021.1861 VOLUME = 554567.0587 Density = 1.0231 Ewald error estimate: 0.4354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003294 0.02(Removed) NSTEP = 5000 TIME(PS) = 330.000 TEMP(K) = 299.90 PRESS = -20.3 Etot = -133086.5083 EKtot = 34019.4580 EPtot = -167105.9663 BOND = 1322.1419 ANGLE = 3566.1000 DIHED = 4688.6499 1-4 NB = 1535.1362 1-4 EEL = 11306.9461 VDWAALS = 19059.7035 EELEC = -208584.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14594.0843 VIRIAL = 14836.7571 VOLUME = 554032.7618 Density = 1.0241 Ewald error estimate: 0.9409E-06 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 331.000 TEMP(K) = 300.59 PRESS = 185.0 Etot = -133310.9588 EKtot = 34097.8510 EPtot = -167408.8098 BOND = 1308.7279 ANGLE = 3550.5079 DIHED = 4666.3763 1-4 NB = 1542.5217 1-4 EEL = 11302.8336 VDWAALS = 19427.7196 EELEC = -209207.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14623.2534 VIRIAL = 12409.3799 VOLUME = 554273.3948 Density = 1.0236 Ewald error estimate: 0.8836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002694 0.01(Removed) NSTEP = 6000 TIME(PS) = 332.000 TEMP(K) = 297.84 PRESS = -16.3 Etot = -133503.5236 EKtot = 33786.2091 EPtot = -167289.7327 BOND = 1292.8856 ANGLE = 3574.5774 DIHED = 4690.0961 1-4 NB = 1581.8944 1-4 EEL = 11328.4253 VDWAALS = 19075.1974 EELEC = -208832.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14526.3694 VIRIAL = 14721.8375 VOLUME = 554899.6908 Density = 1.0225 Ewald error estimate: 0.7151E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 333.000 TEMP(K) = 299.93 PRESS = 28.6 Etot = -133216.3694 EKtot = 34023.3495 EPtot = -167239.7189 BOND = 1308.2537 ANGLE = 3609.3710 DIHED = 4663.9653 1-4 NB = 1515.9210 1-4 EEL = 11282.3655 VDWAALS = 19068.2859 EELEC = -208687.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14608.5899 VIRIAL = 14266.7091 VOLUME = 554129.6539 Density = 1.0239 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001499 0.00(Removed) NSTEP = 7000 TIME(PS) = 334.000 TEMP(K) = 299.03 PRESS = -17.5 Etot = -133349.8207 EKtot = 33921.1123 EPtot = -167270.9330 BOND = 1314.7275 ANGLE = 3547.6293 DIHED = 4675.0323 1-4 NB = 1538.2079 1-4 EEL = 11338.4782 VDWAALS = 19070.6007 EELEC = -208755.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14545.5560 VIRIAL = 14755.4741 VOLUME = 555379.2926 Density = 1.0216 Ewald error estimate: 0.5586E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 335.000 TEMP(K) = 298.92 PRESS = -96.3 Etot = -133219.0758 EKtot = 33908.2753 EPtot = -167127.3511 BOND = 1327.8153 ANGLE = 3580.6997 DIHED = 4704.1318 1-4 NB = 1534.2946 1-4 EEL = 11299.8493 VDWAALS = 18801.2497 EELEC = -208375.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14622.4341 VIRIAL = 15778.0349 VOLUME = 555565.8838 Density = 1.0213 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001027 0.00(Removed) NSTEP = 8000 TIME(PS) = 336.000 TEMP(K) = 300.73 PRESS = 108.7 Etot = -133305.4229 EKtot = 34113.7772 EPtot = -167419.2001 BOND = 1343.7385 ANGLE = 3562.3238 DIHED = 4682.7748 1-4 NB = 1528.9364 1-4 EEL = 11356.2143 VDWAALS = 19070.5051 EELEC = -208963.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14637.6330 VIRIAL = 13336.0803 VOLUME = 554585.9165 Density = 1.0231 Ewald error estimate: 0.3085E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 337.000 TEMP(K) = 300.24 PRESS = -5.8 Etot = -133207.2727 EKtot = 34058.2793 EPtot = -167265.5520 BOND = 1361.5212 ANGLE = 3526.8011 DIHED = 4667.3623 1-4 NB = 1522.0516 1-4 EEL = 11339.6623 VDWAALS = 19202.1598 EELEC = -208885.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14479.0431 VIRIAL = 14547.9919 VOLUME = 554697.9274 Density = 1.0228 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002590 0.01(Removed) NSTEP = 9000 TIME(PS) = 338.000 TEMP(K) = 297.99 PRESS = 119.8 Etot = -133358.3583 EKtot = 33802.6340 EPtot = -167160.9923 BOND = 1351.8656 ANGLE = 3558.1625 DIHED = 4701.5251 1-4 NB = 1548.6648 1-4 EEL = 11361.1413 VDWAALS = 19034.1490 EELEC = -208716.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14470.1714 VIRIAL = 13036.9401 VOLUME = 554262.2761 Density = 1.0237 Ewald error estimate: 0.1288E-03 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 339.000 TEMP(K) = 299.56 PRESS = -112.4 Etot = -133126.8809 EKtot = 33980.9261 EPtot = -167107.8070 BOND = 1342.4083 ANGLE = 3539.2575 DIHED = 4705.2194 1-4 NB = 1522.7254 1-4 EEL = 11365.4844 VDWAALS = 18801.5544 EELEC = -208384.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14621.5907 VIRIAL = 15965.4565 VOLUME = 553661.4216 Density = 1.0248 Ewald error estimate: 0.5553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001857 0.01(Removed) NSTEP = 10000 TIME(PS) = 340.000 TEMP(K) = 300.12 PRESS = -6.2 Etot = -133162.9580 EKtot = 34044.1610 EPtot = -167207.1190 BOND = 1344.6836 ANGLE = 3568.9391 DIHED = 4661.7073 1-4 NB = 1535.7865 1-4 EEL = 11306.5556 VDWAALS = 19042.9649 EELEC = -208667.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14569.0801 VIRIAL = 14642.9815 VOLUME = 553638.0757 Density = 1.0248 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 341.000 TEMP(K) = 299.61 PRESS = 162.7 Etot = -133407.8652 EKtot = 33986.4900 EPtot = -167394.3552 BOND = 1355.7137 ANGLE = 3538.9623 DIHED = 4675.6179 1-4 NB = 1530.6013 1-4 EEL = 11305.2886 VDWAALS = 18946.9866 EELEC = -208747.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14392.2489 VIRIAL = 12448.3090 VOLUME = 553376.3720 Density = 1.0253 Ewald error estimate: 0.3768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003860 0.02(Removed) NSTEP = 11000 TIME(PS) = 342.000 TEMP(K) = 300.43 PRESS = -94.0 Etot = -133179.5358 EKtot = 34079.7413 EPtot = -167259.2771 BOND = 1369.4952 ANGLE = 3577.6163 DIHED = 4704.2890 1-4 NB = 1534.7949 1-4 EEL = 11379.1267 VDWAALS = 18928.9631 EELEC = -208753.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14517.4717 VIRIAL = 15642.4139 VOLUME = 554450.5398 Density = 1.0233 Ewald error estimate: 0.9253E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 343.000 TEMP(K) = 299.48 PRESS = 23.4 Etot = -133272.8941 EKtot = 33971.9922 EPtot = -167244.8862 BOND = 1405.7082 ANGLE = 3510.2519 DIHED = 4679.3149 1-4 NB = 1513.0700 1-4 EEL = 11374.6089 VDWAALS = 19001.5487 EELEC = -208729.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14554.1391 VIRIAL = 14274.4838 VOLUME = 554442.1416 Density = 1.0233 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001872 0.01(Removed) NSTEP = 12000 TIME(PS) = 344.000 TEMP(K) = 298.63 PRESS = -196.8 Etot = -133339.1314 EKtot = 33874.8259 EPtot = -167213.9573 BOND = 1324.3110 ANGLE = 3588.6019 DIHED = 4661.5794 1-4 NB = 1547.4998 1-4 EEL = 11397.2234 VDWAALS = 19052.8794 EELEC = -208786.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14486.9105 VIRIAL = 16839.0094 VOLUME = 553489.9294 Density = 1.0251 Ewald error estimate: 0.9068E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 345.000 TEMP(K) = 301.04 PRESS = -246.8 Etot = -133516.7542 EKtot = 34148.1964 EPtot = -167664.9507 BOND = 1347.5376 ANGLE = 3499.9788 DIHED = 4655.3241 1-4 NB = 1536.1118 1-4 EEL = 11311.2772 VDWAALS = 18921.0029 EELEC = -208936.1830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14612.7197 VIRIAL = 17558.4405 VOLUME = 552780.4236 Density = 1.0264 Ewald error estimate: 0.9660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001955 0.01(Removed) NSTEP = 13000 TIME(PS) = 346.000 TEMP(K) = 298.63 PRESS = -39.9 Etot = -133337.7848 EKtot = 33875.6425 EPtot = -167213.4273 BOND = 1334.2369 ANGLE = 3481.0565 DIHED = 4707.5371 1-4 NB = 1546.4106 1-4 EEL = 11353.3580 VDWAALS = 18892.6726 EELEC = -208528.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14422.5952 VIRIAL = 14900.2790 VOLUME = 553814.1148 Density = 1.0245 Ewald error estimate: 0.3633E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 347.000 TEMP(K) = 300.73 PRESS = 95.8 Etot = -133331.0237 EKtot = 34113.5657 EPtot = -167444.5894 BOND = 1306.4820 ANGLE = 3515.5762 DIHED = 4703.8302 1-4 NB = 1508.9381 1-4 EEL = 11349.7453 VDWAALS = 19036.4041 EELEC = -208865.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14632.9665 VIRIAL = 13485.8160 VOLUME = 554643.8832 Density = 1.0229 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002029 0.01(Removed) NSTEP = 14000 TIME(PS) = 348.000 TEMP(K) = 297.70 PRESS = -93.4 Etot = -133365.5510 EKtot = 33769.8613 EPtot = -167135.4123 BOND = 1350.7570 ANGLE = 3495.4583 DIHED = 4681.7622 1-4 NB = 1507.5353 1-4 EEL = 11403.3762 VDWAALS = 18616.0576 EELEC = -208190.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14431.3333 VIRIAL = 15550.3200 VOLUME = 554741.8928 Density = 1.0228 Ewald error estimate: 0.1135E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 349.000 TEMP(K) = 300.52 PRESS = 75.1 Etot = -132996.1926 EKtot = 34089.6942 EPtot = -167085.8868 BOND = 1334.8316 ANGLE = 3507.0604 DIHED = 4660.5422 1-4 NB = 1533.6969 1-4 EEL = 11359.7975 VDWAALS = 19131.9501 EELEC = -208613.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14772.7132 VIRIAL = 13874.1402 VOLUME = 554076.5751 Density = 1.0240 Ewald error estimate: 0.9815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002917 0.01(Removed) NSTEP = 15000 TIME(PS) = 350.000 TEMP(K) = 300.47 PRESS = -96.7 Etot = -132724.5318 EKtot = 34084.5141 EPtot = -166809.0459 BOND = 1366.1170 ANGLE = 3559.9677 DIHED = 4706.6838 1-4 NB = 1517.6190 1-4 EEL = 11359.3570 VDWAALS = 18896.4508 EELEC = -208215.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14635.4336 VIRIAL = 15794.2875 VOLUME = 555187.7294 Density = 1.0219 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 351.000 TEMP(K) = 299.93 PRESS = -149.2 Etot = -132812.2229 EKtot = 34022.9511 EPtot = -166835.1741 BOND = 1342.2364 ANGLE = 3481.5711 DIHED = 4707.2901 1-4 NB = 1545.9565 1-4 EEL = 11375.0276 VDWAALS = 18727.0438 EELEC = -208014.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14627.8427 VIRIAL = 16415.3692 VOLUME = 555035.3119 Density = 1.0222 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001064 0.00(Removed) NSTEP = 16000 TIME(PS) = 352.000 TEMP(K) = 301.22 PRESS = 176.7 Etot = -132747.8565 EKtot = 34169.6939 EPtot = -166917.5504 BOND = 1339.1948 ANGLE = 3510.0141 DIHED = 4682.0100 1-4 NB = 1529.3903 1-4 EEL = 11295.7531 VDWAALS = 18779.8588 EELEC = -208053.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14706.3001 VIRIAL = 12591.6216 VOLUME = 554143.6633 Density = 1.0239 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 353.000 TEMP(K) = 300.82 PRESS = 81.2 Etot = -132986.0410 EKtot = 34124.2835 EPtot = -167110.3245 BOND = 1329.8999 ANGLE = 3534.4508 DIHED = 4662.5630 1-4 NB = 1494.3831 1-4 EEL = 11307.1146 VDWAALS = 19174.9513 EELEC = -208613.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14645.3058 VIRIAL = 13673.5422 VOLUME = 554541.8639 Density = 1.0231 Ewald error estimate: 0.5296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003188 0.02(Removed) NSTEP = 17000 TIME(PS) = 354.000 TEMP(K) = 301.40 PRESS = -267.2 Etot = -133021.9900 EKtot = 34189.9224 EPtot = -167211.9124 BOND = 1320.2411 ANGLE = 3564.1373 DIHED = 4684.1114 1-4 NB = 1531.4747 1-4 EEL = 11327.7910 VDWAALS = 18666.1315 EELEC = -208305.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14626.3319 VIRIAL = 17829.1307 VOLUME = 555085.9863 Density = 1.0221 Ewald error estimate: 0.5769E-04 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 355.000 TEMP(K) = 299.75 PRESS = -120.0 Etot = -133329.9216 EKtot = 34002.8217 EPtot = -167332.7433 BOND = 1309.5596 ANGLE = 3566.6650 DIHED = 4668.7718 1-4 NB = 1538.1001 1-4 EEL = 11330.6232 VDWAALS = 18906.9026 EELEC = -208653.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14628.8887 VIRIAL = 16067.3227 VOLUME = 555268.3362 Density = 1.0218 Ewald error estimate: 0.5609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000987 0.00(Removed) NSTEP = 18000 TIME(PS) = 356.000 TEMP(K) = 300.60 PRESS = 89.1 Etot = -133124.9548 EKtot = 34098.8567 EPtot = -167223.8116 BOND = 1326.7507 ANGLE = 3562.7143 DIHED = 4689.3505 1-4 NB = 1560.1762 1-4 EEL = 11241.9130 VDWAALS = 18762.9021 EELEC = -208367.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14587.9221 VIRIAL = 13519.1988 VOLUME = 555432.2970 Density = 1.0215 Ewald error estimate: 0.1042E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 357.000 TEMP(K) = 300.68 PRESS = 32.6 Etot = -132888.2843 EKtot = 34108.2870 EPtot = -166996.5713 BOND = 1343.2303 ANGLE = 3566.6792 DIHED = 4661.6335 1-4 NB = 1526.0466 1-4 EEL = 11331.0006 VDWAALS = 18970.5174 EELEC = -208395.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14668.8636 VIRIAL = 14278.4743 VOLUME = 554538.9994 Density = 1.0231 Ewald error estimate: 0.5470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002033 0.01(Removed) NSTEP = 19000 TIME(PS) = 358.000 TEMP(K) = 300.18 PRESS = -34.1 Etot = -133386.9712 EKtot = 34050.9632 EPtot = -167437.9344 BOND = 1360.6983 ANGLE = 3516.2888 DIHED = 4662.6513 1-4 NB = 1515.6695 1-4 EEL = 11298.5167 VDWAALS = 18811.0153 EELEC = -208602.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14530.7786 VIRIAL = 14937.9881 VOLUME = 553831.4903 Density = 1.0244 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 359.000 TEMP(K) = 300.10 PRESS = -219.5 Etot = -133191.9183 EKtot = 34041.6732 EPtot = -167233.5916 BOND = 1312.9225 ANGLE = 3547.7950 DIHED = 4663.6539 1-4 NB = 1572.4304 1-4 EEL = 11369.8613 VDWAALS = 18866.6740 EELEC = -208566.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14533.3213 VIRIAL = 17159.4008 VOLUME = 554084.3625 Density = 1.0240 Ewald error estimate: 0.3793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001895 0.01(Removed) NSTEP = 20000 TIME(PS) = 360.000 TEMP(K) = 299.25 PRESS = 227.3 Etot = -133618.6351 EKtot = 33945.6985 EPtot = -167564.3336 BOND = 1335.3493 ANGLE = 3495.5954 DIHED = 4673.1253 1-4 NB = 1535.1607 1-4 EEL = 11323.4194 VDWAALS = 19223.6795 EELEC = -209150.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14458.3450 VIRIAL = 11740.5438 VOLUME = 553903.7177 Density = 1.0243 Ewald error estimate: 0.2052E-03 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 361.000 TEMP(K) = 298.65 PRESS = -101.5 Etot = -133404.5184 EKtot = 33878.0539 EPtot = -167282.5723 BOND = 1364.7798 ANGLE = 3605.7484 DIHED = 4693.4453 1-4 NB = 1524.5231 1-4 EEL = 11358.2780 VDWAALS = 18836.0551 EELEC = -208665.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14571.2664 VIRIAL = 15783.6247 VOLUME = 553311.5649 Density = 1.0254 Ewald error estimate: 0.6829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001761 0.00(Removed) NSTEP = 21000 TIME(PS) = 362.000 TEMP(K) = 299.09 PRESS = -57.3 Etot = -133413.7556 EKtot = 33927.4212 EPtot = -167341.1768 BOND = 1374.0069 ANGLE = 3512.3188 DIHED = 4691.7255 1-4 NB = 1510.7257 1-4 EEL = 11327.8771 VDWAALS = 18926.3028 EELEC = -208684.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14494.7647 VIRIAL = 15178.8907 VOLUME = 553133.3985 Density = 1.0257 Ewald error estimate: 0.2379E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 363.000 TEMP(K) = 297.73 PRESS = -127.9 Etot = -133746.4211 EKtot = 33773.2119 EPtot = -167519.6330 BOND = 1361.5524 ANGLE = 3482.1211 DIHED = 4706.7165 1-4 NB = 1545.2971 1-4 EEL = 11377.6933 VDWAALS = 18860.9293 EELEC = -208853.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14507.0322 VIRIAL = 16032.7582 VOLUME = 552584.7144 Density = 1.0268 Ewald error estimate: 0.6142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000405 0.00(Removed) NSTEP = 22000 TIME(PS) = 364.000 TEMP(K) = 297.44 PRESS = 46.8 Etot = -133637.5533 EKtot = 33740.6272 EPtot = -167378.1805 BOND = 1371.9165 ANGLE = 3574.8618 DIHED = 4694.9280 1-4 NB = 1547.5042 1-4 EEL = 11297.1501 VDWAALS = 19356.0342 EELEC = -209220.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14502.9707 VIRIAL = 13943.5211 VOLUME = 553384.1250 Density = 1.0253 Ewald error estimate: 0.3342E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 365.000 TEMP(K) = 299.92 PRESS = 52.5 Etot = -133325.0806 EKtot = 34021.2917 EPtot = -167346.3724 BOND = 1334.4497 ANGLE = 3437.2265 DIHED = 4674.1151 1-4 NB = 1531.0479 1-4 EEL = 11434.5533 VDWAALS = 19013.7253 EELEC = -208771.4901 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14584.7204 VIRIAL = 13956.9311 VOLUME = 553930.2565 Density = 1.0243 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002981 0.01(Removed) NSTEP = 23000 TIME(PS) = 366.000 TEMP(K) = 298.09 PRESS = 37.1 Etot = -133168.3513 EKtot = 33814.0938 EPtot = -166982.4451 BOND = 1291.1889 ANGLE = 3519.0646 DIHED = 4693.5792 1-4 NB = 1549.5003 1-4 EEL = 11405.8009 VDWAALS = 18874.9782 EELEC = -208316.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14526.1755 VIRIAL = 14082.8722 VOLUME = 554008.7446 Density = 1.0241 Ewald error estimate: 0.9579E-05 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 367.000 TEMP(K) = 302.44 PRESS = 3.5 Etot = -133115.5330 EKtot = 34308.0552 EPtot = -167423.5882 BOND = 1293.3406 ANGLE = 3532.7859 DIHED = 4665.1082 1-4 NB = 1542.8077 1-4 EEL = 11410.3396 VDWAALS = 19150.9599 EELEC = -209018.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14797.9042 VIRIAL = 14755.5047 VOLUME = 553741.7710 Density = 1.0246 Ewald error estimate: 0.1278E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001761 0.00(Removed) NSTEP = 24000 TIME(PS) = 368.000 TEMP(K) = 297.24 PRESS = -30.6 Etot = -133377.6888 EKtot = 33717.2253 EPtot = -167094.9140 BOND = 1373.1521 ANGLE = 3518.1007 DIHED = 4644.2984 1-4 NB = 1510.6162 1-4 EEL = 11294.2362 VDWAALS = 18596.1799 EELEC = -208031.4975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14439.2660 VIRIAL = 14805.3384 VOLUME = 554772.4607 Density = 1.0227 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 369.000 TEMP(K) = 301.64 PRESS = 12.9 Etot = -133011.6743 EKtot = 34217.2492 EPtot = -167228.9235 BOND = 1279.6685 ANGLE = 3498.2631 DIHED = 4673.8737 1-4 NB = 1536.6978 1-4 EEL = 11421.9073 VDWAALS = 18853.4389 EELEC = -208492.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14755.1946 VIRIAL = 14600.8690 VOLUME = 554619.7357 Density = 1.0230 Ewald error estimate: 0.9127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000863 0.00(Removed) NSTEP = 25000 TIME(PS) = 370.000 TEMP(K) = 300.40 PRESS = 55.5 Etot = -132834.1009 EKtot = 34076.5324 EPtot = -166910.6333 BOND = 1351.7260 ANGLE = 3587.8759 DIHED = 4641.2437 1-4 NB = 1553.8087 1-4 EEL = 11366.8891 VDWAALS = 18891.8732 EELEC = -208304.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14716.7835 VIRIAL = 14051.1713 VOLUME = 555051.5672 Density = 1.0222 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 371.000 TEMP(K) = 299.84 PRESS = -227.9 Etot = -132914.0003 EKtot = 34012.0581 EPtot = -166926.0584 BOND = 1323.7519 ANGLE = 3520.5517 DIHED = 4622.7829 1-4 NB = 1540.2760 1-4 EEL = 11398.7053 VDWAALS = 18711.0603 EELEC = -208043.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14615.1869 VIRIAL = 17351.3616 VOLUME = 555940.6214 Density = 1.0206 Ewald error estimate: 0.2004E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003553 0.02(Removed) NSTEP = 26000 TIME(PS) = 372.000 TEMP(K) = 301.01 PRESS = 116.7 Etot = -132843.6991 EKtot = 34145.5341 EPtot = -166989.2332 BOND = 1337.4189 ANGLE = 3513.7535 DIHED = 4634.7807 1-4 NB = 1547.5831 1-4 EEL = 11394.2114 VDWAALS = 18919.8872 EELEC = -208336.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14728.8069 VIRIAL = 13331.0911 VOLUME = 554949.4552 Density = 1.0224 Ewald error estimate: 0.4240E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 373.000 TEMP(K) = 300.88 PRESS = -39.2 Etot = -132507.6842 EKtot = 34130.3317 EPtot = -166638.0159 BOND = 1353.6417 ANGLE = 3566.5877 DIHED = 4602.7284 1-4 NB = 1535.7301 1-4 EEL = 11418.1167 VDWAALS = 18710.5606 EELEC = -207825.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14567.2728 VIRIAL = 15037.7597 VOLUME = 555741.8298 Density = 1.0209 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002213 0.01(Removed) NSTEP = 27000 TIME(PS) = 374.000 TEMP(K) = 301.60 PRESS = 47.8 Etot = -132773.9397 EKtot = 34211.8693 EPtot = -166985.8090 BOND = 1369.3865 ANGLE = 3469.4052 DIHED = 4652.0958 1-4 NB = 1540.0485 1-4 EEL = 11380.6837 VDWAALS = 18906.1608 EELEC = -208303.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14590.1592 VIRIAL = 14016.8561 VOLUME = 555719.6992 Density = 1.0210 Ewald error estimate: 0.3008E-04 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 375.000 TEMP(K) = 299.41 PRESS = -174.9 Etot = -132871.4263 EKtot = 33963.2901 EPtot = -166834.7164 BOND = 1385.9472 ANGLE = 3508.2185 DIHED = 4687.3061 1-4 NB = 1552.8688 1-4 EEL = 11370.3902 VDWAALS = 18476.1626 EELEC = -207815.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14586.7730 VIRIAL = 16686.4277 VOLUME = 555964.0036 Density = 1.0205 Ewald error estimate: 0.5811E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003391 0.02(Removed) NSTEP = 28000 TIME(PS) = 376.000 TEMP(K) = 300.23 PRESS = 159.6 Etot = -133061.1838 EKtot = 34057.0570 EPtot = -167118.2408 BOND = 1337.9679 ANGLE = 3519.8574 DIHED = 4607.2821 1-4 NB = 1539.6567 1-4 EEL = 11358.8631 VDWAALS = 18752.3420 EELEC = -208234.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14586.4056 VIRIAL = 12671.5829 VOLUME = 555631.1008 Density = 1.0211 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 377.000 TEMP(K) = 301.70 PRESS = 143.0 Etot = -132989.8902 EKtot = 34223.6024 EPtot = -167213.4926 BOND = 1365.4163 ANGLE = 3505.0332 DIHED = 4655.8964 1-4 NB = 1542.7223 1-4 EEL = 11350.4319 VDWAALS = 19162.5446 EELEC = -208795.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14786.0033 VIRIAL = 13070.2853 VOLUME = 555552.8466 Density = 1.0213 Ewald error estimate: 0.1396E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002119 0.01(Removed) NSTEP = 29000 TIME(PS) = 378.000 TEMP(K) = 297.43 PRESS = -19.3 Etot = -133308.8331 EKtot = 33738.7670 EPtot = -167047.6001 BOND = 1354.1822 ANGLE = 3533.9833 DIHED = 4701.7072 1-4 NB = 1538.8820 1-4 EEL = 11341.5422 VDWAALS = 18813.6880 EELEC = -208331.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14508.6713 VIRIAL = 14740.1306 VOLUME = 555392.3310 Density = 1.0216 Ewald error estimate: 0.1431E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 379.000 TEMP(K) = 300.50 PRESS = 37.9 Etot = -133025.1297 EKtot = 34086.9486 EPtot = -167112.0783 BOND = 1275.7661 ANGLE = 3608.9103 DIHED = 4628.1271 1-4 NB = 1561.1942 1-4 EEL = 11419.0636 VDWAALS = 18844.0182 EELEC = -208449.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14595.7400 VIRIAL = 14142.8939 VOLUME = 554095.3080 Density = 1.0240 Ewald error estimate: 0.9379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002698 0.01(Removed) NSTEP = 30000 TIME(PS) = 380.000 TEMP(K) = 300.16 PRESS = 106.0 Etot = -132960.8196 EKtot = 34048.8724 EPtot = -167009.6920 BOND = 1343.4138 ANGLE = 3614.5019 DIHED = 4659.7167 1-4 NB = 1541.2714 1-4 EEL = 11364.8269 VDWAALS = 18969.5425 EELEC = -208502.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14559.7437 VIRIAL = 13292.3248 VOLUME = 553893.0043 Density = 1.0243 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 381.000 TEMP(K) = 299.05 PRESS = 141.2 Etot = -133151.3000 EKtot = 33923.5574 EPtot = -167074.8574 BOND = 1301.5344 ANGLE = 3510.6829 DIHED = 4637.4526 1-4 NB = 1539.3184 1-4 EEL = 11376.8595 VDWAALS = 19067.9234 EELEC = -208508.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14581.1163 VIRIAL = 12892.6458 VOLUME = 553774.3594 Density = 1.0246 Ewald error estimate: 0.1139E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003196 0.02(Removed) NSTEP = 31000 TIME(PS) = 382.000 TEMP(K) = 297.89 PRESS = -45.2 Etot = -133540.7956 EKtot = 33791.2573 EPtot = -167332.0529 BOND = 1270.3112 ANGLE = 3592.3108 DIHED = 4649.3372 1-4 NB = 1553.3137 1-4 EEL = 11283.9947 VDWAALS = 19063.5802 EELEC = -208744.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14524.0504 VIRIAL = 15064.9093 VOLUME = 554343.4915 Density = 1.0235 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 383.000 TEMP(K) = 298.82 PRESS = -21.6 Etot = -133269.9982 EKtot = 33897.2714 EPtot = -167167.2696 BOND = 1312.3679 ANGLE = 3576.4859 DIHED = 4637.0080 1-4 NB = 1552.1559 1-4 EEL = 11296.0930 VDWAALS = 18688.9467 EELEC = -208230.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14587.9566 VIRIAL = 14846.5946 VOLUME = 554304.8488 Density = 1.0236 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001441 0.00(Removed) NSTEP = 32000 TIME(PS) = 384.000 TEMP(K) = 301.14 PRESS = 236.3 Etot = -132927.2367 EKtot = 34159.8534 EPtot = -167087.0901 BOND = 1332.9147 ANGLE = 3562.7112 DIHED = 4617.5723 1-4 NB = 1528.5472 1-4 EEL = 11442.4877 VDWAALS = 19194.9576 EELEC = -208766.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 14733.5414 VIRIAL = 11909.1100 VOLUME = 553634.9450 Density = 1.0248 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ vlimit exceeded for step 32333 ; vmax = 82.6417035434410 Coordinate resetting (SHAKE) cannot be accomplished, deviation is too large NITER, NIT, LL, I and J are : 0 2 3211 6561 6562 Note: This is usually a symptom of some deeper problem with the energetics of the system.