------------------------------------------------------- Amber 22 SANDER 2022 ------------------------------------------------------- | Run on 12/09/2022 at 20:18:23 | Executable path: sander.MPI | Working directory: /smb/zhangxh/AmberTutorial/01 | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: prod.in | MDOUT: prod.out |INPCRD: heat.rst | PARM: prmtop |RESTRT: prod.rst | REFC: heat.rst | MDVEL: prod.vel | MDFRC: mdfrc | MDEN: mden | MDCRD: prod.crd |MDINFO: prod.info | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | REMLOG: rem.log | REMTYPE: rem.type | REMSTRIP: | SAVEENE: saveene |CLUSTERINF: cluster.info | RESERVOIR: reserv/frame | REMDDIM: Here is the input file: Production &cntrl imin=0, ntx=5, irest=1, nstlim=100000, dt=0.002, ntf=2, ntc=2, temp0=300.0, ntpr=500, ntwx=500, ntwv=500, cut=8.0, ntb=2, ntp=1, ntt=3, gamma_ln=2.0, ig=-1, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting box info from netcdf restart file | NetCDF restart box info found |Largest sphere to fit in unit cell has radius = 16.635 | New format PARM file being parsed. | Version = 1.000 Date = 12/09/22 Time = 15:53:52 NATOM = 4307 NTYPES = 11 NBONH = 4263 MBONA = 43 NTHETH = 117 MTHETA = 55 NPHIH = 202 MPHIA = 166 NHPARM = 0 NPARM = 0 NNB = 6121 NRES = 1411 NBONA = 43 NTHETA = 55 NPHIA = 166 NUMBND = 30 NUMANG = 59 NPTRA = 51 NATYP = 18 NPHB = 0 IFBOX = 1 NMXRS = 22 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | CMAP information read from topology file: | Memory Use Allocated | Real 884224 | Hollerith 14334 | Integer 135743 | Max Pairs 41612 | nblistReal 51684 | nblist Int 183030 | Total 8775 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 |CMAP: Reticulating splines. BOX TYPE: RECTILINEAR Note: ig = -1. Setting random seed to 49786 based on wallclock time in microseconds and disabling the synchronization of random numbers between tasks to improve performance. -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 500, ntrx = 1, ntwr = 100000 iwrap = 0, ntwx = 500, ntwv = 500, 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 = 8.00000, intdiel = 1.00000 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 = 49786 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 2.00000 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 = 41.123 Box Y = 45.969 Box Z = 33.270 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 48 NFFT2 = 45 NFFT3 = 36 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 | MPI Timing options: | profile_mpi = 0 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 20.000 ps Number of triangulated 3-point waters found: 1404 | Atom division among processors: | 0 95 143 191 239 287 335 383 | 431 479 527 575 623 671 719 767 | 812 857 905 950 995 1043 1088 1133 | 1181 1226 1271 1319 1364 1409 1457 1502 | 1547 1595 1640 1685 1733 1778 1823 1871 | 1916 1961 2009 2054 2099 2147 2192 2237 | 2285 2330 2375 2423 2468 2513 2561 2606 | 2651 2699 2744 2789 2837 2882 2927 2975 | 3020 3065 3113 3158 3203 3251 3296 3341 | 3389 3434 3479 3527 3572 3617 3665 3710 | 3755 3803 3848 3893 3941 3986 4031 4079 | 4124 4169 4217 4262 4307 Sum of charges from parm topology file = -0.00000000 Forcing neutrality... | Running AMBER/MPI version on 92 nodes | WARNING: The number of processors is not a power of 2 | this may be inefficient on some systems. -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 8658. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 8658. NUM_NOSHAKE = 0 CORRECTED RNDFP = 8658. | TOTAL # of degrees of freedom (RNDF) = 8658. --------------------------------------------------- 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 = 0.8332E-11 at 2.782960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 15286 | TOTAL SIZE OF NONBOND LIST = 732972 NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 293.31 PRESS = -164.6 Etot = -10580.9813 EKtot = 2523.1869 EPtot = -13104.1683 BOND = 21.4556 ANGLE = 52.2292 DIHED = 23.5853 1-4 NB = 15.7482 1-4 EEL = 343.3257 VDWAALS = 1967.9921 EELEC = -15531.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.3342 VIRIAL = 1458.0006 VOLUME = 62102.9468 CMAP = 2.9107 Density = 0.6936 Ewald error estimate: 0.1163E-03 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 306.68 PRESS = -392.6 Etot = -10487.7732 EKtot = 2638.2374 EPtot = -13126.0106 BOND = 13.2255 ANGLE = 41.1521 DIHED = 24.3194 1-4 NB = 15.8890 1-4 EEL = 345.9307 VDWAALS = 1907.1514 EELEC = -15477.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.0730 VIRIAL = 1791.4461 VOLUME = 61389.8051 CMAP = 3.8666 Density = 0.7017 Ewald error estimate: 0.2756E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 295.03 PRESS = -589.5 Etot = -10470.4398 EKtot = 2538.0415 EPtot = -13008.4813 BOND = 17.2884 ANGLE = 42.5859 DIHED = 22.2196 1-4 NB = 14.8104 1-4 EEL = 339.5192 VDWAALS = 1847.7784 EELEC = -15298.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1262.6496 VIRIAL = 2033.2055 VOLUME = 60538.4511 CMAP = 5.9452 Density = 0.7115 Ewald error estimate: 0.1236E-03 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 299.93 PRESS = -419.6 Etot = -10487.6538 EKtot = 2580.1496 EPtot = -13067.8034 BOND = 15.7607 ANGLE = 45.5564 DIHED = 23.1670 1-4 NB = 16.3113 1-4 EEL = 335.2274 VDWAALS = 1917.3991 EELEC = -15427.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1260.8969 VIRIAL = 1799.2646 VOLUME = 59421.2499 CMAP = 6.0343 Density = 0.7249 Ewald error estimate: 0.2330E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 302.18 PRESS = -214.5 Etot = -10501.1756 EKtot = 2599.4938 EPtot = -13100.6694 BOND = 12.8475 ANGLE = 48.4176 DIHED = 23.9089 1-4 NB = 15.3131 1-4 EEL = 341.1399 VDWAALS = 1941.0831 EELEC = -15489.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.7715 VIRIAL = 1566.5679 VOLUME = 58673.9266 CMAP = 6.5100 Density = 0.7342 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 302.46 PRESS = -499.5 Etot = -10576.1291 EKtot = 2601.9556 EPtot = -13178.0847 BOND = 17.6444 ANGLE = 46.9145 DIHED = 22.1369 1-4 NB = 16.9618 1-4 EEL = 342.7401 VDWAALS = 1899.1157 EELEC = -15528.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.3609 VIRIAL = 1917.2040 VOLUME = 57942.9847 CMAP = 4.4087 Density = 0.7434 Ewald error estimate: 0.1907E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 296.04 PRESS = -130.5 Etot = -10565.6057 EKtot = 2546.7236 EPtot = -13112.3293 BOND = 14.1441 ANGLE = 32.8872 DIHED = 28.1494 1-4 NB = 16.7734 1-4 EEL = 341.9383 VDWAALS = 1908.7752 EELEC = -15461.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1264.5020 VIRIAL = 1426.6324 VOLUME = 57522.9246 CMAP = 6.9940 Density = 0.7488 Ewald error estimate: 0.2201E-03 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 292.15 PRESS = 402.1 Etot = -10633.7271 EKtot = 2513.2221 EPtot = -13146.9492 BOND = 14.4524 ANGLE = 39.5947 DIHED = 25.7653 1-4 NB = 14.7980 1-4 EEL = 339.2755 VDWAALS = 2119.1996 EELEC = -15705.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1216.2573 VIRIAL = 721.8999 VOLUME = 56937.9151 CMAP = 5.9400 Density = 0.7565 Ewald error estimate: 0.1769E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 292.71 PRESS = -17.7 Etot = -10718.2184 EKtot = 2518.0196 EPtot = -13236.2380 BOND = 12.4769 ANGLE = 42.5901 DIHED = 27.7431 1-4 NB = 16.6588 1-4 EEL = 350.4116 VDWAALS = 1982.9121 EELEC = -15674.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1203.6865 VIRIAL = 1225.2004 VOLUME = 56418.0866 CMAP = 5.3883 Density = 0.7635 Ewald error estimate: 0.1845E-03 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 298.77 PRESS = -88.5 Etot = -10687.0181 EKtot = 2570.1607 EPtot = -13257.1787 BOND = 11.1305 ANGLE = 38.8570 DIHED = 21.6377 1-4 NB = 19.5779 1-4 EEL = 343.7289 VDWAALS = 2011.7443 EELEC = -15708.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1284.5809 VIRIAL = 1390.5272 VOLUME = 55452.8696 CMAP = 5.0538 Density = 0.7768 Ewald error estimate: 0.9467E-06 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 299.60 PRESS = -220.7 Etot = -10578.5080 EKtot = 2577.3573 EPtot = -13155.8653 BOND = 15.9578 ANGLE = 45.2041 DIHED = 26.7388 1-4 NB = 17.2126 1-4 EEL = 347.2061 VDWAALS = 1929.1239 EELEC = -15541.0699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1280.2500 VIRIAL = 1540.2458 VOLUME = 54567.5927 CMAP = 3.7613 Density = 0.7894 Ewald error estimate: 0.3320E-03 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.08 PRESS = 271.3 Etot = -10650.1561 EKtot = 2538.4290 EPtot = -13188.5851 BOND = 17.3653 ANGLE = 53.0748 DIHED = 28.5657 1-4 NB = 16.8928 1-4 EEL = 341.7218 VDWAALS = 2067.5431 EELEC = -15718.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1268.3872 VIRIAL = 953.4007 VOLUME = 53765.8671 CMAP = 4.8180 Density = 0.8012 Ewald error estimate: 0.2869E-03 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 296.63 PRESS = -535.1 Etot = -10663.2175 EKtot = 2551.8093 EPtot = -13215.0268 BOND = 14.9937 ANGLE = 48.8865 DIHED = 21.6627 1-4 NB = 15.4038 1-4 EEL = 343.5105 VDWAALS = 1907.9660 EELEC = -15571.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1269.3126 VIRIAL = 1881.0140 VOLUME = 52948.1876 CMAP = 4.4412 Density = 0.8135 Ewald error estimate: 0.5147E-05 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 299.15 PRESS = 135.2 Etot = -10607.6717 EKtot = 2573.4187 EPtot = -13181.0904 BOND = 15.2495 ANGLE = 54.8387 DIHED = 32.1996 1-4 NB = 17.7967 1-4 EEL = 332.7166 VDWAALS = 2019.4931 EELEC = -15657.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1269.1779 VIRIAL = 1116.4581 VOLUME = 52310.2369 CMAP = 4.5150 Density = 0.8235 Ewald error estimate: 0.3390E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 302.29 PRESS = -314.4 Etot = -10572.7824 EKtot = 2600.4996 EPtot = -13173.2820 BOND = 16.2668 ANGLE = 47.5961 DIHED = 27.3284 1-4 NB = 15.9543 1-4 EEL = 338.1267 VDWAALS = 1896.7095 EELEC = -15518.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.2970 VIRIAL = 1631.0760 VOLUME = 51816.6599 CMAP = 3.2757 Density = 0.8313 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 304.95 PRESS = -208.2 Etot = -10546.4808 EKtot = 2623.3860 EPtot = -13169.8669 BOND = 11.3927 ANGLE = 49.4261 DIHED = 24.3213 1-4 NB = 16.3417 1-4 EEL = 343.1471 VDWAALS = 1930.9236 EELEC = -15548.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1278.1833 VIRIAL = 1508.9675 VOLUME = 51336.3478 CMAP = 3.1196 Density = 0.8391 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 297.64 PRESS = -439.2 Etot = -10713.1159 EKtot = 2560.4384 EPtot = -13273.5543 BOND = 18.3738 ANGLE = 47.1088 DIHED = 24.9639 1-4 NB = 16.2980 1-4 EEL = 342.0067 VDWAALS = 1939.5733 EELEC = -15665.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1244.5737 VIRIAL = 1722.8218 VOLUME = 50437.3526 CMAP = 3.9337 Density = 0.8540 Ewald error estimate: 0.2130E-03 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 298.21 PRESS = -270.7 Etot = -10706.0092 EKtot = 2565.3458 EPtot = -13271.3550 BOND = 13.2087 ANGLE = 38.8612 DIHED = 29.1931 1-4 NB = 17.0265 1-4 EEL = 343.0360 VDWAALS = 1946.5467 EELEC = -15661.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1234.9070 VIRIAL = 1524.6514 VOLUME = 49567.3321 CMAP = 2.1324 Density = 0.8690 Ewald error estimate: 0.9144E-05 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 301.53 PRESS = 31.0 Etot = -10572.4126 EKtot = 2593.9549 EPtot = -13166.3675 BOND = 11.3397 ANGLE = 41.6793 DIHED = 26.3388 1-4 NB = 17.5118 1-4 EEL = 339.8551 VDWAALS = 1948.8200 EELEC = -15556.8885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.5256 VIRIAL = 1214.9251 VOLUME = 48720.8271 CMAP = 4.9764 Density = 0.8841 Ewald error estimate: 0.2470E-03 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 306.65 PRESS = -215.3 Etot = -10638.8187 EKtot = 2637.9615 EPtot = -13276.7802 BOND = 14.5919 ANGLE = 46.8609 DIHED = 23.0583 1-4 NB = 15.3135 1-4 EEL = 344.2859 VDWAALS = 1935.8853 EELEC = -15657.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.4368 VIRIAL = 1504.3497 VOLUME = 47748.5064 CMAP = 0.9142 Density = 0.9021 Ewald error estimate: 0.9708E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 41.000 TEMP(K) = 295.49 PRESS = -659.1 Etot = -10790.6183 EKtot = 2541.9370 EPtot = -13332.5552 BOND = 17.7672 ANGLE = 53.1266 DIHED = 22.9556 1-4 NB = 13.7760 1-4 EEL = 339.6887 VDWAALS = 1840.3599 EELEC = -15623.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1266.7636 VIRIAL = 1935.4322 VOLUME = 46987.0862 CMAP = 3.1564 Density = 0.9168 Ewald error estimate: 0.4437E-03 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 302.15 PRESS = -542.6 Etot = -10936.0859 EKtot = 2599.2374 EPtot = -13535.3233 BOND = 16.7639 ANGLE = 34.7464 DIHED = 22.2777 1-4 NB = 17.8752 1-4 EEL = 345.5505 VDWAALS = 1919.2233 EELEC = -15895.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1272.6814 VIRIAL = 1813.4840 VOLUME = 46164.9870 CMAP = 3.2797 Density = 0.9331 Ewald error estimate: 0.3283E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 43.000 TEMP(K) = 293.55 PRESS = 115.4 Etot = -10919.3793 EKtot = 2525.3206 EPtot = -13444.6998 BOND = 15.5463 ANGLE = 47.5159 DIHED = 23.0419 1-4 NB = 15.3430 1-4 EEL = 330.0896 VDWAALS = 2016.8008 EELEC = -15894.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1246.7788 VIRIAL = 1133.4543 VOLUME = 45474.5654 CMAP = 1.7546 Density = 0.9472 Ewald error estimate: 0.2546E-03 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 294.52 PRESS = -15.9 Etot = -10944.7389 EKtot = 2533.5949 EPtot = -13478.3338 BOND = 13.5540 ANGLE = 57.4431 DIHED = 24.5951 1-4 NB = 16.8982 1-4 EEL = 337.3989 VDWAALS = 1998.0466 EELEC = -15928.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1238.6185 VIRIAL = 1253.9910 VOLUME = 44916.5003 CMAP = 2.1179 Density = 0.9590 Ewald error estimate: 0.9886E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 45.000 TEMP(K) = 297.53 PRESS = 132.1 Etot = -10929.0593 EKtot = 2559.5529 EPtot = -13488.6122 BOND = 17.8158 ANGLE = 45.2878 DIHED = 24.7600 1-4 NB = 17.6932 1-4 EEL = 342.9013 VDWAALS = 2022.4426 EELEC = -15962.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.0720 VIRIAL = 1120.0839 VOLUME = 44511.0275 CMAP = 2.8584 Density = 0.9678 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.66 PRESS = -632.9 Etot = -10936.5429 EKtot = 2552.0484 EPtot = -13488.5913 BOND = 13.3150 ANGLE = 57.1421 DIHED = 25.5935 1-4 NB = 13.8489 1-4 EEL = 343.8040 VDWAALS = 1851.8245 EELEC = -15798.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.9353 VIRIAL = 1850.0959 VOLUME = 44063.2727 CMAP = 4.8457 Density = 0.9776 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 47.000 TEMP(K) = 300.02 PRESS = -369.0 Etot = -10905.1766 EKtot = 2580.9432 EPtot = -13486.1198 BOND = 10.3407 ANGLE = 46.5158 DIHED = 26.0181 1-4 NB = 15.5322 1-4 EEL = 340.5199 VDWAALS = 1847.6651 EELEC = -15774.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.4337 VIRIAL = 1592.8888 VOLUME = 43611.6311 CMAP = 1.5411 Density = 0.9877 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 296.88 PRESS = 178.6 Etot = -11005.4173 EKtot = 2553.9576 EPtot = -13559.3749 BOND = 11.3782 ANGLE = 40.1382 DIHED = 25.3856 1-4 NB = 18.0515 1-4 EEL = 340.3703 VDWAALS = 2000.0319 EELEC = -15998.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1267.0575 VIRIAL = 1098.5112 VOLUME = 43714.0048 CMAP = 3.8876 Density = 0.9854 Ewald error estimate: 0.2669E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 49.000 TEMP(K) = 299.41 PRESS = -134.7 Etot = -10927.0396 EKtot = 2575.6646 EPtot = -13502.7042 BOND = 11.4050 ANGLE = 51.9203 DIHED = 21.4606 1-4 NB = 15.2165 1-4 EEL = 342.0724 VDWAALS = 1946.0214 EELEC = -15895.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1257.6907 VIRIAL = 1385.0145 VOLUME = 43771.1389 CMAP = 4.2005 Density = 0.9841 Ewald error estimate: 0.2579E-03 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 298.26 PRESS = -391.1 Etot = -10937.4107 EKtot = 2565.7583 EPtot = -13503.1690 BOND = 13.4345 ANGLE = 39.3256 DIHED = 24.7814 1-4 NB = 18.4912 1-4 EEL = 342.9237 VDWAALS = 1872.7373 EELEC = -15819.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1254.4428 VIRIAL = 1621.2003 VOLUME = 43430.5310 CMAP = 4.2976 Density = 0.9918 Ewald error estimate: 0.1443E-03 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 51.000 TEMP(K) = 303.94 PRESS = 683.0 Etot = -11030.3571 EKtot = 2614.6787 EPtot = -13645.0358 BOND = 19.4691 ANGLE = 38.3811 DIHED = 21.6561 1-4 NB = 14.8831 1-4 EEL = 340.8748 VDWAALS = 2110.5618 EELEC = -16192.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.4653 VIRIAL = 652.6693 VOLUME = 43450.7613 CMAP = 1.5659 Density = 0.9914 Ewald error estimate: 0.9845E-04 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 299.60 PRESS = 99.3 Etot = -11061.4751 EKtot = 2577.3436 EPtot = -13638.8187 BOND = 12.6246 ANGLE = 48.6854 DIHED = 25.6350 1-4 NB = 17.1307 1-4 EEL = 340.7851 VDWAALS = 1999.6025 EELEC = -16085.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1259.2417 VIRIAL = 1165.9833 VOLUME = 43496.6478 CMAP = 2.2719 Density = 0.9903 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 53.000 TEMP(K) = 299.55 PRESS = -1.6 Etot = -11003.3768 EKtot = 2576.9051 EPtot = -13580.2819 BOND = 14.9609 ANGLE = 44.6457 DIHED = 24.1955 1-4 NB = 18.5009 1-4 EEL = 343.7709 VDWAALS = 1978.2249 EELEC = -16005.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1269.5247 VIRIAL = 1270.9801 VOLUME = 43385.0145 CMAP = 0.5512 Density = 0.9929 Ewald error estimate: 0.2975E-03 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.01 PRESS = 233.7 Etot = -10987.4034 EKtot = 2555.0257 EPtot = -13542.4291 BOND = 17.9370 ANGLE = 46.0800 DIHED = 20.9129 1-4 NB = 15.1527 1-4 EEL = 342.0431 VDWAALS = 1974.2685 EELEC = -15960.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1219.0346 VIRIAL = 1000.4641 VOLUME = 43314.0339 CMAP = 1.3722 Density = 0.9945 Ewald error estimate: 0.2530E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 55.000 TEMP(K) = 302.45 PRESS = 17.9 Etot = -10964.3551 EKtot = 2601.8227 EPtot = -13566.1778 BOND = 19.5072 ANGLE = 45.6011 DIHED = 22.6279 1-4 NB = 16.5220 1-4 EEL = 336.9906 VDWAALS = 1939.4121 EELEC = -15948.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1254.0371 VIRIAL = 1237.2295 VOLUME = 43453.9425 CMAP = 1.8035 Density = 0.9913 Ewald error estimate: 0.1355E-03 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 308.16 PRESS = -288.0 Etot = -10994.1578 EKtot = 2650.9771 EPtot = -13645.1348 BOND = 8.8686 ANGLE = 38.2640 DIHED = 22.7924 1-4 NB = 19.5026 1-4 EEL = 346.8446 VDWAALS = 1953.3066 EELEC = -16037.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.7187 VIRIAL = 1517.2302 VOLUME = 43656.8028 CMAP = 2.8829 Density = 0.9867 Ewald error estimate: 0.2066E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 57.000 TEMP(K) = 299.11 PRESS = -225.2 Etot = -10982.9696 EKtot = 2573.1288 EPtot = -13556.0984 BOND = 12.4351 ANGLE = 47.9747 DIHED = 24.3779 1-4 NB = 18.8943 1-4 EEL = 334.4653 VDWAALS = 1931.7377 EELEC = -15928.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1278.9910 VIRIAL = 1491.1960 VOLUME = 43650.8969 CMAP = 2.8486 Density = 0.9868 Ewald error estimate: 0.2338E-05 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 299.29 PRESS = 224.2 Etot = -11033.7375 EKtot = 2574.6924 EPtot = -13608.4298 BOND = 13.2562 ANGLE = 48.2815 DIHED = 22.0600 1-4 NB = 17.9902 1-4 EEL = 341.5367 VDWAALS = 2004.1685 EELEC = -16061.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.7375 VIRIAL = 1034.5799 VOLUME = 43630.2606 CMAP = 5.7855 Density = 0.9873 Ewald error estimate: 0.1837E-03 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 59.000 TEMP(K) = 296.06 PRESS = 76.1 Etot = -11040.5203 EKtot = 2546.8768 EPtot = -13587.3971 BOND = 16.3370 ANGLE = 38.8243 DIHED = 25.6485 1-4 NB = 17.2677 1-4 EEL = 340.7584 VDWAALS = 1997.4266 EELEC = -16023.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1239.9528 VIRIAL = 1168.3173 VOLUME = 43607.6598 CMAP = 0.1554 Density = 0.9878 Ewald error estimate: 0.2787E-03 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 304.00 PRESS = 6.5 Etot = -10900.6833 EKtot = 2615.1634 EPtot = -13515.8466 BOND = 15.0289 ANGLE = 37.4645 DIHED = 22.9723 1-4 NB = 15.2610 1-4 EEL = 339.5660 VDWAALS = 1937.9405 EELEC = -15886.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.7959 VIRIAL = 1273.6418 VOLUME = 43680.1366 CMAP = 2.8039 Density = 0.9862 Ewald error estimate: 0.3873E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 61.000 TEMP(K) = 295.41 PRESS = -488.3 Etot = -11019.4145 EKtot = 2541.3058 EPtot = -13560.7203 BOND = 11.4507 ANGLE = 51.5409 DIHED = 28.8343 1-4 NB = 17.6459 1-4 EEL = 339.6850 VDWAALS = 1866.4254 EELEC = -15878.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1213.5127 VIRIAL = 1671.8912 VOLUME = 43476.1905 CMAP = 2.3674 Density = 0.9908 Ewald error estimate: 0.3699E-03 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 295.24 PRESS = -19.6 Etot = -11082.4720 EKtot = 2539.8567 EPtot = -13622.3287 BOND = 17.6461 ANGLE = 47.7503 DIHED = 23.6353 1-4 NB = 15.0583 1-4 EEL = 328.3274 VDWAALS = 1993.9334 EELEC = -16050.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1228.2964 VIRIAL = 1246.7065 VOLUME = 43599.4717 CMAP = 1.9979 Density = 0.9880 Ewald error estimate: 0.6464E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 63.000 TEMP(K) = 302.86 PRESS = 308.1 Etot = -10963.3404 EKtot = 2605.3734 EPtot = -13568.7139 BOND = 11.8430 ANGLE = 38.9556 DIHED = 21.6488 1-4 NB = 17.7702 1-4 EEL = 353.0305 VDWAALS = 2020.5732 EELEC = -16034.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.1323 VIRIAL = 1012.6431 VOLUME = 43517.5544 CMAP = 2.4550 Density = 0.9898 Ewald error estimate: 0.7872E-04 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 290.93 PRESS = -67.5 Etot = -11055.9910 EKtot = 2502.7556 EPtot = -13558.7466 BOND = 14.3860 ANGLE = 36.9630 DIHED = 23.7490 1-4 NB = 15.6245 1-4 EEL = 338.0915 VDWAALS = 1970.8851 EELEC = -15959.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1222.5649 VIRIAL = 1285.9103 VOLUME = 43441.6860 CMAP = 1.4275 Density = 0.9916 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 65.000 TEMP(K) = 299.55 PRESS = -27.3 Etot = -11056.9688 EKtot = 2576.9189 EPtot = -13633.8878 BOND = 21.8377 ANGLE = 41.2583 DIHED = 22.8200 1-4 NB = 19.1505 1-4 EEL = 338.1674 VDWAALS = 1983.3327 EELEC = -16062.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1256.1513 VIRIAL = 1281.7573 VOLUME = 43490.1510 CMAP = 2.3780 Density = 0.9905 Ewald error estimate: 0.4160E-03 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 300.23 PRESS = 198.8 Etot = -10909.3077 EKtot = 2582.7120 EPtot = -13492.0197 BOND = 12.8773 ANGLE = 53.4108 DIHED = 24.9415 1-4 NB = 14.5978 1-4 EEL = 339.5151 VDWAALS = 1981.5833 EELEC = -15920.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1241.7386 VIRIAL = 1055.4563 VOLUME = 43389.5430 CMAP = 1.0696 Density = 0.9928 Ewald error estimate: 0.2135E-03 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 67.000 TEMP(K) = 299.18 PRESS = 168.6 Etot = -10865.7181 EKtot = 2573.7413 EPtot = -13439.4594 BOND = 17.6150 ANGLE = 43.3521 DIHED = 25.6773 1-4 NB = 16.1229 1-4 EEL = 337.9339 VDWAALS = 1967.0837 EELEC = -15849.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1253.5526 VIRIAL = 1095.3343 VOLUME = 43463.7080 CMAP = 2.5848 Density = 0.9911 Ewald error estimate: 0.3166E-03 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 299.05 PRESS = 356.2 Etot = -10946.5795 EKtot = 2572.6243 EPtot = -13519.2038 BOND = 16.3371 ANGLE = 44.0914 DIHED = 20.5612 1-4 NB = 14.6323 1-4 EEL = 339.5582 VDWAALS = 2001.8438 EELEC = -15958.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1239.5258 VIRIAL = 905.0709 VOLUME = 43485.5177 CMAP = 2.5511 Density = 0.9906 Ewald error estimate: 0.2388E-03 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 69.000 TEMP(K) = 301.42 PRESS = -34.9 Etot = -10965.4752 EKtot = 2593.0000 EPtot = -13558.4751 BOND = 12.6683 ANGLE = 45.0759 DIHED = 20.3722 1-4 NB = 15.7151 1-4 EEL = 336.1695 VDWAALS = 1947.8402 EELEC = -15938.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1242.5078 VIRIAL = 1275.3575 VOLUME = 43642.9615 CMAP = 1.7601 Density = 0.9870 Ewald error estimate: 0.2394E-03 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 302.30 PRESS = -280.9 Etot = -10961.1545 EKtot = 2600.5233 EPtot = -13561.6779 BOND = 17.0171 ANGLE = 44.5888 DIHED = 25.0436 1-4 NB = 15.1637 1-4 EEL = 334.6010 VDWAALS = 1864.5928 EELEC = -15864.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.1641 VIRIAL = 1556.6347 VOLUME = 43272.1539 CMAP = 1.8628 Density = 0.9955 Ewald error estimate: 0.1980E-03 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 71.000 TEMP(K) = 298.70 PRESS = 151.8 Etot = -10914.9019 EKtot = 2569.5698 EPtot = -13484.4716 BOND = 17.3615 ANGLE = 50.9153 DIHED = 22.5310 1-4 NB = 13.9019 1-4 EEL = 335.6643 VDWAALS = 1961.0315 EELEC = -15888.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1193.5847 VIRIAL = 1051.7442 VOLUME = 43287.3794 CMAP = 2.5040 Density = 0.9951 Ewald error estimate: 0.2117E-03 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 297.46 PRESS = 587.2 Etot = -10981.2917 EKtot = 2558.9406 EPtot = -13540.2322 BOND = 17.3077 ANGLE = 51.8386 DIHED = 23.1256 1-4 NB = 14.9231 1-4 EEL = 332.6299 VDWAALS = 2043.9835 EELEC = -16027.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1233.4114 VIRIAL = 683.5876 VOLUME = 43370.5213 CMAP = 3.2038 Density = 0.9932 Ewald error estimate: 0.9514E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 73.000 TEMP(K) = 299.34 PRESS = 670.1 Etot = -10962.2468 EKtot = 2575.0684 EPtot = -13537.3152 BOND = 19.4764 ANGLE = 41.5252 DIHED = 26.2229 1-4 NB = 14.9029 1-4 EEL = 335.0683 VDWAALS = 2029.4256 EELEC = -16006.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1273.4995 VIRIAL = 645.9917 VOLUME = 43369.6827 CMAP = 2.1273 Density = 0.9932 Ewald error estimate: 0.1135E-03 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 301.75 PRESS = 225.8 Etot = -10923.3608 EKtot = 2595.7777 EPtot = -13519.1385 BOND = 13.6937 ANGLE = 41.9076 DIHED = 22.3520 1-4 NB = 15.7146 1-4 EEL = 342.6826 VDWAALS = 1994.9684 EELEC = -15953.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1260.8156 VIRIAL = 1049.3574 VOLUME = 43380.3950 CMAP = 2.9637 Density = 0.9930 Ewald error estimate: 0.3518E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 75.000 TEMP(K) = 298.30 PRESS = -145.7 Etot = -11058.8013 EKtot = 2566.1157 EPtot = -13624.9170 BOND = 12.6999 ANGLE = 47.2778 DIHED = 21.5830 1-4 NB = 14.5166 1-4 EEL = 334.9030 VDWAALS = 1956.4817 EELEC = -16016.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1226.7278 VIRIAL = 1362.9011 VOLUME = 43294.6762 CMAP = 3.6295 Density = 0.9949 Ewald error estimate: 0.2612E-03 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 299.08 PRESS = 198.0 Etot = -11046.7433 EKtot = 2572.8277 EPtot = -13619.5710 BOND = 18.3582 ANGLE = 35.8241 DIHED = 23.7010 1-4 NB = 18.0713 1-4 EEL = 341.5084 VDWAALS = 2012.6088 EELEC = -16074.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1228.6172 VIRIAL = 1044.1740 VOLUME = 43134.9054 CMAP = 4.6666 Density = 0.9986 Ewald error estimate: 0.5366E-04 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 77.000 TEMP(K) = 305.74 PRESS = -59.8 Etot = -10951.8234 EKtot = 2630.1538 EPtot = -13581.9772 BOND = 19.9320 ANGLE = 45.2734 DIHED = 19.8120 1-4 NB = 17.3388 1-4 EEL = 332.5229 VDWAALS = 1921.2220 EELEC = -15942.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.4933 VIRIAL = 1388.2719 VOLUME = 43210.9988 CMAP = 4.0773 Density = 0.9969 Ewald error estimate: 0.4280E-04 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 293.88 PRESS = -175.6 Etot = -11055.9581 EKtot = 2528.1176 EPtot = -13584.0758 BOND = 17.1364 ANGLE = 42.0105 DIHED = 24.8825 1-4 NB = 13.2547 1-4 EEL = 331.2210 VDWAALS = 1935.1792 EELEC = -15952.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1192.6137 VIRIAL = 1356.6113 VOLUME = 43265.0350 CMAP = 4.2820 Density = 0.9956 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 79.000 TEMP(K) = 293.88 PRESS = 60.9 Etot = -11004.5215 EKtot = 2528.0989 EPtot = -13532.6204 BOND = 15.3318 ANGLE = 36.2921 DIHED = 25.9211 1-4 NB = 16.2123 1-4 EEL = 335.5297 VDWAALS = 1952.6069 EELEC = -15918.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1257.6456 VIRIAL = 1200.4090 VOLUME = 43549.0268 CMAP = 4.0507 Density = 0.9891 Ewald error estimate: 0.7716E-04 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 299.30 PRESS = -199.4 Etot = -11055.7641 EKtot = 2574.7734 EPtot = -13630.5376 BOND = 16.3048 ANGLE = 46.5882 DIHED = 22.6389 1-4 NB = 15.0650 1-4 EEL = 336.8204 VDWAALS = 1955.7484 EELEC = -16025.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1272.7476 VIRIAL = 1459.9931 VOLUME = 43481.6997 CMAP = 1.4896 Density = 0.9907 Ewald error estimate: 0.2133E-03 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 81.000 TEMP(K) = 292.71 PRESS = -137.6 Etot = -11098.2233 EKtot = 2518.0226 EPtot = -13616.2459 BOND = 14.1646 ANGLE = 40.8902 DIHED = 18.9486 1-4 NB = 17.5209 1-4 EEL = 336.9097 VDWAALS = 1956.6565 EELEC = -16003.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1248.3679 VIRIAL = 1376.8283 VOLUME = 43237.4965 CMAP = 2.1608 Density = 0.9963 Ewald error estimate: 0.3360E-04 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 304.64 PRESS = 294.5 Etot = -10980.3715 EKtot = 2620.7133 EPtot = -13601.0848 BOND = 17.1713 ANGLE = 45.8326 DIHED = 22.4756 1-4 NB = 13.4034 1-4 EEL = 333.1829 VDWAALS = 2002.5077 EELEC = -16038.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.1719 VIRIAL = 1040.6552 VOLUME = 43485.0726 CMAP = 2.6922 Density = 0.9906 Ewald error estimate: 0.4017E-04 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 83.000 TEMP(K) = 306.72 PRESS = -438.9 Etot = -10959.7492 EKtot = 2638.5333 EPtot = -13598.2825 BOND = 19.7814 ANGLE = 46.3089 DIHED = 24.1391 1-4 NB = 16.3652 1-4 EEL = 343.1581 VDWAALS = 1877.2758 EELEC = -15930.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.2268 VIRIAL = 1711.1831 VOLUME = 43472.9413 CMAP = 4.9058 Density = 0.9909 Ewald error estimate: 0.1382E-03 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 304.96 PRESS = 164.4 Etot = -10940.9993 EKtot = 2623.4186 EPtot = -13564.4178 BOND = 18.4198 ANGLE = 47.0550 DIHED = 24.9175 1-4 NB = 19.2687 1-4 EEL = 332.6352 VDWAALS = 1976.5473 EELEC = -15986.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.9483 VIRIAL = 1125.2054 VOLUME = 43588.5444 CMAP = 3.6400 Density = 0.9882 Ewald error estimate: 0.1117E-03 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 85.000 TEMP(K) = 293.76 PRESS = 159.4 Etot = -10979.5797 EKtot = 2527.0687 EPtot = -13506.6485 BOND = 15.5351 ANGLE = 40.1158 DIHED = 25.0122 1-4 NB = 16.3696 1-4 EEL = 337.1052 VDWAALS = 1956.2858 EELEC = -15898.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.6525 VIRIAL = 1102.7665 VOLUME = 43556.3878 CMAP = 1.7278 Density = 0.9890 Ewald error estimate: 0.3322E-03 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 287.71 PRESS = 208.0 Etot = -11056.1244 EKtot = 2475.0284 EPtot = -13531.1528 BOND = 15.9586 ANGLE = 50.5948 DIHED = 26.0409 1-4 NB = 15.6913 1-4 EEL = 339.0051 VDWAALS = 1995.0249 EELEC = -15976.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1182.1994 VIRIAL = 987.4948 VOLUME = 43358.7448 CMAP = 3.4772 Density = 0.9935 Ewald error estimate: 0.7626E-04 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 87.000 TEMP(K) = 299.29 PRESS = 435.5 Etot = -10951.0158 EKtot = 2574.6571 EPtot = -13525.6729 BOND = 21.3677 ANGLE = 47.2958 DIHED = 22.3072 1-4 NB = 13.5366 1-4 EEL = 336.8396 VDWAALS = 1995.9975 EELEC = -15966.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1288.6762 VIRIAL = 880.9845 VOLUME = 43361.5219 CMAP = 3.1804 Density = 0.9934 Ewald error estimate: 0.2954E-03 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.26 PRESS = -398.5 Etot = -11030.7495 EKtot = 2565.7923 EPtot = -13596.5418 BOND = 13.5519 ANGLE = 55.0085 DIHED = 21.6940 1-4 NB = 16.8888 1-4 EEL = 328.9155 VDWAALS = 1900.0269 EELEC = -15938.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1254.4598 VIRIAL = 1628.7672 VOLUME = 43508.4622 CMAP = 5.4636 Density = 0.9901 Ewald error estimate: 0.1064E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 89.000 TEMP(K) = 297.86 PRESS = -161.7 Etot = -10975.4506 EKtot = 2562.3712 EPtot = -13537.8218 BOND = 16.4705 ANGLE = 50.6387 DIHED = 21.8361 1-4 NB = 22.2433 1-4 EEL = 340.0509 VDWAALS = 1923.9670 EELEC = -15915.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1265.4654 VIRIAL = 1417.4578 VOLUME = 43521.1199 CMAP = 2.8642 Density = 0.9898 Ewald error estimate: 0.5202E-04 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 300.95 PRESS = -182.1 Etot = -10986.1283 EKtot = 2588.9303 EPtot = -13575.0586 BOND = 16.2305 ANGLE = 53.0240 DIHED = 26.4217 1-4 NB = 16.1138 1-4 EEL = 341.4635 VDWAALS = 1925.1706 EELEC = -15956.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1256.3971 VIRIAL = 1427.0974 VOLUME = 43405.7320 CMAP = 3.0124 Density = 0.9924 Ewald error estimate: 0.1474E-03 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 91.000 TEMP(K) = 295.62 PRESS = 536.2 Etot = -11008.5710 EKtot = 2543.0799 EPtot = -13551.6509 BOND = 17.1315 ANGLE = 40.3801 DIHED = 26.2237 1-4 NB = 17.4789 1-4 EEL = 343.0096 VDWAALS = 2090.0141 EELEC = -16090.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.8157 VIRIAL = 743.8914 VOLUME = 43530.6855 CMAP = 4.1542 Density = 0.9895 Ewald error estimate: 0.4049E-04 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 299.84 PRESS = 84.4 Etot = -10961.3655 EKtot = 2579.4009 EPtot = -13540.7664 BOND = 7.1389 ANGLE = 47.5264 DIHED = 23.8634 1-4 NB = 16.7555 1-4 EEL = 337.8738 VDWAALS = 1972.2844 EELEC = -15950.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1260.3872 VIRIAL = 1180.9956 VOLUME = 43542.9810 CMAP = 4.0627 Density = 0.9893 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 93.000 TEMP(K) = 302.92 PRESS = 184.9 Etot = -10865.4282 EKtot = 2605.8845 EPtot = -13471.3127 BOND = 14.8919 ANGLE = 45.8292 DIHED = 26.0321 1-4 NB = 19.9765 1-4 EEL = 347.1584 VDWAALS = 1946.4010 EELEC = -15876.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.7871 VIRIAL = 1113.6959 VOLUME = 43363.2646 CMAP = 5.0971 Density = 0.9934 Ewald error estimate: 0.2158E-03 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 302.88 PRESS = -11.4 Etot = -10918.1988 EKtot = 2605.5299 EPtot = -13523.7287 BOND = 20.6406 ANGLE = 47.3765 DIHED = 24.7444 1-4 NB = 16.2114 1-4 EEL = 346.0057 VDWAALS = 1952.0737 EELEC = -15935.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1251.7892 VIRIAL = 1262.5127 VOLUME = 43657.8669 CMAP = 4.9057 Density = 0.9867 Ewald error estimate: 0.1090E-03 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 95.000 TEMP(K) = 299.01 PRESS = -189.3 Etot = -11020.1483 EKtot = 2572.2881 EPtot = -13592.4364 BOND = 20.1552 ANGLE = 46.6981 DIHED = 23.3562 1-4 NB = 16.8286 1-4 EEL = 341.0299 VDWAALS = 1908.8380 EELEC = -15951.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.7922 VIRIAL = 1425.3541 VOLUME = 43433.9538 CMAP = 1.8544 Density = 0.9917 Ewald error estimate: 0.1073E-03 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 290.61 PRESS = -715.6 Etot = -11081.6661 EKtot = 2499.9814 EPtot = -13581.6476 BOND = 11.8279 ANGLE = 53.0904 DIHED = 21.2571 1-4 NB = 15.8720 1-4 EEL = 333.0670 VDWAALS = 1889.5497 EELEC = -15908.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1213.3579 VIRIAL = 1886.1412 VOLUME = 43541.3832 CMAP = 2.4341 Density = 0.9893 Ewald error estimate: 0.2121E-03 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 97.000 TEMP(K) = 301.82 PRESS = -192.0 Etot = -11016.0040 EKtot = 2596.4160 EPtot = -13612.4200 BOND = 14.1448 ANGLE = 44.8787 DIHED = 24.0238 1-4 NB = 19.3813 1-4 EEL = 334.3649 VDWAALS = 1940.5391 EELEC = -15991.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.0111 VIRIAL = 1470.0562 VOLUME = 43427.6201 CMAP = 1.8504 Density = 0.9919 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 291.78 PRESS = 188.4 Etot = -11019.0141 EKtot = 2510.0300 EPtot = -13529.0441 BOND = 10.8196 ANGLE = 52.6502 DIHED = 22.4156 1-4 NB = 19.4228 1-4 EEL = 343.5406 VDWAALS = 1971.6714 EELEC = -15951.4063 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1224.7220 VIRIAL = 1048.0503 VOLUME = 43433.7281 CMAP = 1.8420 Density = 0.9918 Ewald error estimate: 0.2649E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 99.000 TEMP(K) = 294.96 PRESS = 149.2 Etot = -10942.6878 EKtot = 2537.4350 EPtot = -13480.1229 BOND = 14.8946 ANGLE = 49.2598 DIHED = 22.8615 1-4 NB = 14.2350 1-4 EEL = 328.7549 VDWAALS = 1972.7265 EELEC = -15888.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1229.9194 VIRIAL = 1089.2321 VOLUME = 43677.6043 CMAP = 5.5119 Density = 0.9862 Ewald error estimate: 0.3721E-03 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.58 PRESS = -16.8 Etot = -10983.8285 EKtot = 2594.3733 EPtot = -13578.2018 BOND = 23.3976 ANGLE = 47.4990 DIHED = 22.5903 1-4 NB = 14.5049 1-4 EEL = 336.6120 VDWAALS = 1976.7968 EELEC = -16004.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.0585 VIRIAL = 1297.9663 VOLUME = 43728.1550 CMAP = 4.5872 Density = 0.9851 Ewald error estimate: 0.1750E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 101.000 TEMP(K) = 300.92 PRESS = 357.5 Etot = -10943.4437 EKtot = 2588.7047 EPtot = -13532.1484 BOND = 17.3684 ANGLE = 37.9721 DIHED = 22.5980 1-4 NB = 12.8673 1-4 EEL = 335.2962 VDWAALS = 2003.1872 EELEC = -15967.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1274.1280 VIRIAL = 937.0537 VOLUME = 43669.3194 CMAP = 6.0094 Density = 0.9864 Ewald error estimate: 0.6902E-04 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 302.51 PRESS = -321.1 Etot = -10890.8739 EKtot = 2602.3349 EPtot = -13493.2087 BOND = 12.8786 ANGLE = 44.7937 DIHED = 19.3544 1-4 NB = 16.5584 1-4 EEL = 346.9614 VDWAALS = 1876.5292 EELEC = -15816.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1280.4936 VIRIAL = 1583.1886 VOLUME = 43653.8881 CMAP = 6.2628 Density = 0.9868 Ewald error estimate: 0.7568E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 103.000 TEMP(K) = 295.43 PRESS = 7.6 Etot = -10980.1045 EKtot = 2541.4462 EPtot = -13521.5507 BOND = 12.8499 ANGLE = 44.3569 DIHED = 22.9108 1-4 NB = 15.5880 1-4 EEL = 335.0642 VDWAALS = 1974.8412 EELEC = -15932.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1253.0498 VIRIAL = 1245.9503 VOLUME = 43484.4241 CMAP = 5.0331 Density = 0.9906 Ewald error estimate: 0.8710E-04 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 296.31 PRESS = -95.6 Etot = -10893.2384 EKtot = 2549.0295 EPtot = -13442.2679 BOND = 16.9210 ANGLE = 45.4937 DIHED = 25.2517 1-4 NB = 15.6802 1-4 EEL = 342.2638 VDWAALS = 1909.6387 EELEC = -15802.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.5532 VIRIAL = 1327.8427 VOLUME = 43732.2331 CMAP = 5.2711 Density = 0.9850 Ewald error estimate: 0.1144E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 105.000 TEMP(K) = 308.56 PRESS = 125.6 Etot = -10773.5399 EKtot = 2654.3721 EPtot = -13427.9120 BOND = 11.9522 ANGLE = 46.3998 DIHED = 23.1032 1-4 NB = 16.9011 1-4 EEL = 338.6227 VDWAALS = 1952.3897 EELEC = -15822.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.8282 VIRIAL = 1179.1006 VOLUME = 43770.2076 CMAP = 5.6535 Density = 0.9841 Ewald error estimate: 0.3216E-03 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 300.88 PRESS = -449.4 Etot = -10965.4485 EKtot = 2588.3222 EPtot = -13553.7707 BOND = 12.2045 ANGLE = 49.2572 DIHED = 25.2894 1-4 NB = 16.8470 1-4 EEL = 336.0213 VDWAALS = 1883.2641 EELEC = -15881.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.1366 VIRIAL = 1708.6647 VOLUME = 43549.4025 CMAP = 5.1008 Density = 0.9891 Ewald error estimate: 0.3589E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 107.000 TEMP(K) = 300.46 PRESS = -209.5 Etot = -10992.4520 EKtot = 2584.7088 EPtot = -13577.1609 BOND = 10.3095 ANGLE = 45.3012 DIHED = 24.3114 1-4 NB = 19.1850 1-4 EEL = 340.0731 VDWAALS = 1923.9009 EELEC = -15945.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1255.9328 VIRIAL = 1453.5037 VOLUME = 43680.8658 CMAP = 5.3284 Density = 0.9861 Ewald error estimate: 0.1945E-03 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 301.51 PRESS = -433.1 Etot = -11025.7973 EKtot = 2593.7495 EPtot = -13619.5468 BOND = 16.9498 ANGLE = 45.4565 DIHED = 25.5944 1-4 NB = 16.5003 1-4 EEL = 334.4993 VDWAALS = 1932.5635 EELEC = -15997.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1234.9791 VIRIAL = 1642.5669 VOLUME = 43582.6380 CMAP = 5.9845 Density = 0.9884 Ewald error estimate: 0.1752E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 109.000 TEMP(K) = 299.37 PRESS = 358.7 Etot = -10911.4143 EKtot = 2575.3467 EPtot = -13486.7611 BOND = 14.2139 ANGLE = 48.6376 DIHED = 21.3905 1-4 NB = 16.6814 1-4 EEL = 333.5131 VDWAALS = 1998.7922 EELEC = -15925.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.9575 VIRIAL = 949.8607 VOLUME = 43395.8509 CMAP = 5.1709 Density = 0.9926 Ewald error estimate: 0.2317E-03 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 309.47 PRESS = 142.7 Etot = -10942.8712 EKtot = 2662.2296 EPtot = -13605.1008 BOND = 18.6691 ANGLE = 42.6656 DIHED = 21.9050 1-4 NB = 15.1148 1-4 EEL = 335.8808 VDWAALS = 2012.9037 EELEC = -16056.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.5410 VIRIAL = 1151.4660 VOLUME = 43515.4665 CMAP = 4.2993 Density = 0.9899 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 111.000 TEMP(K) = 300.87 PRESS = -296.2 Etot = -10970.2405 EKtot = 2588.2137 EPtot = -13558.4542 BOND = 18.0248 ANGLE = 49.6753 DIHED = 25.2371 1-4 NB = 14.5409 1-4 EEL = 328.6974 VDWAALS = 1888.6913 EELEC = -15888.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.2029 VIRIAL = 1564.3114 VOLUME = 43489.2889 CMAP = 5.0155 Density = 0.9905 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.34 PRESS = 476.6 Etot = -10987.9077 EKtot = 2549.2993 EPtot = -13537.2070 BOND = 18.8453 ANGLE = 48.6958 DIHED = 25.6709 1-4 NB = 18.4838 1-4 EEL = 341.7299 VDWAALS = 2025.9783 EELEC = -16020.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1209.7991 VIRIAL = 763.3039 VOLUME = 43385.5224 CMAP = 3.6326 Density = 0.9929 Ewald error estimate: 0.3086E-03 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 113.000 TEMP(K) = 300.58 PRESS = 562.8 Etot = -10990.5879 EKtot = 2585.7376 EPtot = -13576.3255 BOND = 16.0717 ANGLE = 41.2524 DIHED = 24.1392 1-4 NB = 17.7428 1-4 EEL = 338.7080 VDWAALS = 2061.0273 EELEC = -16080.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1270.9084 VIRIAL = 744.0859 VOLUME = 43353.9884 CMAP = 5.6314 Density = 0.9936 Ewald error estimate: 0.1483E-03 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 302.49 PRESS = -193.4 Etot = -10889.5065 EKtot = 2602.2221 EPtot = -13491.7286 BOND = 15.2998 ANGLE = 43.5144 DIHED = 25.1679 1-4 NB = 17.4064 1-4 EEL = 340.5079 VDWAALS = 1910.7225 EELEC = -15852.7672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1288.5512 VIRIAL = 1470.3700 VOLUME = 43533.5349 CMAP = 8.4197 Density = 0.9895 Ewald error estimate: 0.2232E-03 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 115.000 TEMP(K) = 295.19 PRESS = -6.1 Etot = -11019.1825 EKtot = 2539.3524 EPtot = -13558.5349 BOND = 12.1915 ANGLE = 46.7649 DIHED = 25.0447 1-4 NB = 18.9083 1-4 EEL = 336.6100 VDWAALS = 1929.7762 EELEC = -15933.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1264.4861 VIRIAL = 1270.2560 VOLUME = 43568.8700 CMAP = 5.9487 Density = 0.9887 Ewald error estimate: 0.3846E-03 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.92 PRESS = 21.6 Etot = -11039.1607 EKtot = 2571.5090 EPtot = -13610.6697 BOND = 9.6423 ANGLE = 44.9815 DIHED = 24.5052 1-4 NB = 16.5700 1-4 EEL = 331.0141 VDWAALS = 1994.3773 EELEC = -16040.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1227.8413 VIRIAL = 1207.5131 VOLUME = 43519.1668 CMAP = 8.9433 Density = 0.9898 Ewald error estimate: 0.1514E-03 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 117.000 TEMP(K) = 294.81 PRESS = 34.5 Etot = -11057.6928 EKtot = 2536.1155 EPtot = -13593.8083 BOND = 7.5334 ANGLE = 43.4834 DIHED = 26.0508 1-4 NB = 19.1865 1-4 EEL = 339.7922 VDWAALS = 2008.9945 EELEC = -16048.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1235.8715 VIRIAL = 1203.4123 VOLUME = 43577.2760 CMAP = 9.3369 Density = 0.9885 Ewald error estimate: 0.4221E-04 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 299.60 PRESS = -22.2 Etot = -11123.1033 EKtot = 2577.3145 EPtot = -13700.4178 BOND = 15.9449 ANGLE = 35.0556 DIHED = 26.7812 1-4 NB = 19.4691 1-4 EEL = 345.8661 VDWAALS = 2035.4848 EELEC = -16185.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1263.2813 VIRIAL = 1284.2293 VOLUME = 43745.6458 CMAP = 6.2007 Density = 0.9847 Ewald error estimate: 0.6364E-04 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 119.000 TEMP(K) = 303.68 PRESS = -59.0 Etot = -11020.9928 EKtot = 2612.3898 EPtot = -13633.3826 BOND = 16.0316 ANGLE = 42.4892 DIHED = 21.7329 1-4 NB = 17.5966 1-4 EEL = 332.9719 VDWAALS = 1961.8675 EELEC = -16030.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1268.3424 VIRIAL = 1323.6474 VOLUME = 43408.3563 CMAP = 4.1705 Density = 0.9923 Ewald error estimate: 0.2189E-03 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 295.12 PRESS = -34.4 Etot = -10972.4609 EKtot = 2538.7505 EPtot = -13511.2114 BOND = 14.7684 ANGLE = 48.6112 DIHED = 23.3197 1-4 NB = 18.1937 1-4 EEL = 338.7355 VDWAALS = 1943.0658 EELEC = -15902.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1218.7284 VIRIAL = 1251.1499 VOLUME = 43617.6296 CMAP = 4.1139 Density = 0.9876 Ewald error estimate: 0.1595E-03 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 121.000 TEMP(K) = 305.21 PRESS = 607.8 Etot = -10940.2194 EKtot = 2625.5797 EPtot = -13565.7991 BOND = 19.3081 ANGLE = 43.3189 DIHED = 24.7083 1-4 NB = 16.6407 1-4 EEL = 334.7607 VDWAALS = 2061.9551 EELEC = -16071.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1284.9695 VIRIAL = 712.1977 VOLUME = 43643.8737 CMAP = 5.3471 Density = 0.9870 Ewald error estimate: 0.9765E-04 ------------------------------------------------------------------------------ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 299.58 PRESS = -35.5 Etot = -11008.3825 EKtot = 2577.1424 EPtot = -13585.5249 BOND = 19.2791 ANGLE = 48.8800 DIHED = 27.6272 1-4 NB = 16.3224 1-4 EEL = 334.3330 VDWAALS = 1957.3796 EELEC = -15994.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1243.8026 VIRIAL = 1277.2271 VOLUME = 43656.8767 CMAP = 5.0483 Density = 0.9867 Ewald error estimate: 0.4106E-04 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 123.000 TEMP(K) = 308.67 PRESS = -27.4 Etot = -10960.6602 EKtot = 2655.3336 EPtot = -13615.9938 BOND = 10.7826 ANGLE = 39.6964 DIHED = 23.3071 1-4 NB = 16.3428 1-4 EEL = 340.4968 VDWAALS = 1948.9531 EELEC = -16001.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1284.6162 VIRIAL = 1310.2768 VOLUME = 43405.7791 CMAP = 5.7413 Density = 0.9924 Ewald error estimate: 0.1215E-03 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 296.32 PRESS = -203.7 Etot = -11018.2267 EKtot = 2549.1070 EPtot = -13567.3337 BOND = 13.1684 ANGLE = 43.2520 DIHED = 27.0024 1-4 NB = 18.9373 1-4 EEL = 345.9246 VDWAALS = 1904.1361 EELEC = -15926.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1253.9682 VIRIAL = 1445.1573 VOLUME = 43472.5712 CMAP = 6.5921 Density = 0.9909 Ewald error estimate: 0.2175E-03 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 125.000 TEMP(K) = 296.43 PRESS = -141.4 Etot = -10990.1693 EKtot = 2550.0900 EPtot = -13540.2593 BOND = 18.9068 ANGLE = 34.7923 DIHED = 23.6561 1-4 NB = 17.2461 1-4 EEL = 340.9167 VDWAALS = 1950.3761 EELEC = -15932.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1241.7072 VIRIAL = 1374.9562 VOLUME = 43658.2360 CMAP = 6.1961 Density = 0.9867 Ewald error estimate: 0.1579E-03 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 306.92 PRESS = -362.8 Etot = -10950.4360 EKtot = 2640.2968 EPtot = -13590.7328 BOND = 20.7861 ANGLE = 52.9699 DIHED = 26.5622 1-4 NB = 16.2143 1-4 EEL = 336.0537 VDWAALS = 1892.6330 EELEC = -15943.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.8554 VIRIAL = 1636.3361 VOLUME = 43343.0791 CMAP = 7.7507 Density = 0.9938 Ewald error estimate: 0.1481E-03 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 127.000 TEMP(K) = 296.78 PRESS = 15.4 Etot = -11002.2361 EKtot = 2553.0772 EPtot = -13555.3133 BOND = 19.8293 ANGLE = 39.5109 DIHED = 20.8019 1-4 NB = 18.9154 1-4 EEL = 342.5365 VDWAALS = 1962.8125 EELEC = -15966.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1239.6359 VIRIAL = 1225.1965 VOLUME = 43347.5839 CMAP = 6.4865 Density = 0.9937 Ewald error estimate: 0.2377E-03 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 294.96 PRESS = 137.6 Etot = -11034.0511 EKtot = 2537.4300 EPtot = -13571.4811 BOND = 15.6205 ANGLE = 47.0953 DIHED = 28.3370 1-4 NB = 16.7363 1-4 EEL = 334.9846 VDWAALS = 1957.0040 EELEC = -15976.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.8340 VIRIAL = 1123.9547 VOLUME = 43389.7348 CMAP = 5.6253 Density = 0.9928 Ewald error estimate: 0.3495E-03 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 129.000 TEMP(K) = 311.70 PRESS = 218.3 Etot = -10844.2670 EKtot = 2681.3861 EPtot = -13525.6531 BOND = 15.6254 ANGLE = 45.0941 DIHED = 21.1203 1-4 NB = 15.4378 1-4 EEL = 340.9659 VDWAALS = 1976.1587 EELEC = -15947.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.9544 VIRIAL = 1096.4543 VOLUME = 43593.0741 CMAP = 7.1518 Density = 0.9881 Ewald error estimate: 0.1546E-03 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 295.88 PRESS = 391.6 Etot = -11067.0689 EKtot = 2545.3227 EPtot = -13612.3917 BOND = 20.8657 ANGLE = 45.0503 DIHED = 22.5037 1-4 NB = 13.8917 1-4 EEL = 334.0611 VDWAALS = 2072.1263 EELEC = -16129.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1275.2560 VIRIAL = 904.6429 VOLUME = 43828.4350 CMAP = 8.7292 Density = 0.9828 Ewald error estimate: 0.9792E-04 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 131.000 TEMP(K) = 298.95 PRESS = 407.4 Etot = -10967.6400 EKtot = 2571.7624 EPtot = -13539.4024 BOND = 20.4148 ANGLE = 43.9043 DIHED = 22.2446 1-4 NB = 14.7510 1-4 EEL = 340.8762 VDWAALS = 2056.4558 EELEC = -16042.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.0215 VIRIAL = 858.4052 VOLUME = 43952.6393 CMAP = 3.9532 Density = 0.9800 Ewald error estimate: 0.8087E-04 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 297.41 PRESS = 347.7 Etot = -10880.1371 EKtot = 2558.4697 EPtot = -13438.6068 BOND = 15.1985 ANGLE = 44.7845 DIHED = 22.9594 1-4 NB = 19.5546 1-4 EEL = 336.4424 VDWAALS = 2018.0183 EELEC = -15898.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1246.9364 VIRIAL = 916.8203 VOLUME = 43975.2336 CMAP = 3.1739 Density = 0.9795 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 133.000 TEMP(K) = 298.99 PRESS = -87.3 Etot = -10946.7111 EKtot = 2572.0670 EPtot = -13518.7781 BOND = 18.6444 ANGLE = 45.4680 DIHED = 23.5032 1-4 NB = 15.5767 1-4 EEL = 340.1107 VDWAALS = 1972.8420 EELEC = -15939.8498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.1444 VIRIAL = 1319.9063 VOLUME = 43892.1538 CMAP = 4.9266 Density = 0.9814 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 301.51 PRESS = 42.8 Etot = -10870.9908 EKtot = 2593.7149 EPtot = -13464.7057 BOND = 18.4926 ANGLE = 49.3570 DIHED = 21.9292 1-4 NB = 15.7130 1-4 EEL = 331.6592 VDWAALS = 1936.7997 EELEC = -15846.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1255.8431 VIRIAL = 1215.3164 VOLUME = 43904.8840 CMAP = 7.5642 Density = 0.9811 Ewald error estimate: 0.1853E-03 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 135.000 TEMP(K) = 301.12 PRESS = -607.4 Etot = -10942.0811 EKtot = 2590.3929 EPtot = -13532.4740 BOND = 18.2124 ANGLE = 36.0546 DIHED = 22.3830 1-4 NB = 13.9900 1-4 EEL = 343.9957 VDWAALS = 1872.2059 EELEC = -15847.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1257.4625 VIRIAL = 1833.1214 VOLUME = 43895.4091 CMAP = 7.8085 Density = 0.9813 Ewald error estimate: 0.1316E-03 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 299.08 PRESS = -522.7 Etot = -10924.3851 EKtot = 2572.8906 EPtot = -13497.2757 BOND = 11.4601 ANGLE = 48.8126 DIHED = 27.7735 1-4 NB = 17.3330 1-4 EEL = 338.3588 VDWAALS = 1842.1633 EELEC = -15787.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.9504 VIRIAL = 1773.9045 VOLUME = 43498.4139 CMAP = 4.7430 Density = 0.9903 Ewald error estimate: 0.1392E-03 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 137.000 TEMP(K) = 300.53 PRESS = 408.8 Etot = -10888.3055 EKtot = 2585.3332 EPtot = -13473.6387 BOND = 13.5277 ANGLE = 50.7630 DIHED = 22.9176 1-4 NB = 18.9427 1-4 EEL = 337.7862 VDWAALS = 1982.6317 EELEC = -15904.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1277.2201 VIRIAL = 894.9378 VOLUME = 43305.6587 CMAP = 4.2371 Density = 0.9947 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 303.08 PRESS = 252.0 Etot = -10889.5562 EKtot = 2607.3013 EPtot = -13496.8575 BOND = 14.9118 ANGLE = 54.1939 DIHED = 27.4871 1-4 NB = 17.8813 1-4 EEL = 334.2057 VDWAALS = 1965.3237 EELEC = -15915.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.3240 VIRIAL = 1046.1902 VOLUME = 43394.4952 CMAP = 4.5486 Density = 0.9927 Ewald error estimate: 0.2995E-03 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 139.000 TEMP(K) = 291.95 PRESS = -5.4 Etot = -11001.5344 EKtot = 2511.4892 EPtot = -13513.0235 BOND = 13.4100 ANGLE = 50.1902 DIHED = 26.1254 1-4 NB = 15.4375 1-4 EEL = 333.8744 VDWAALS = 1929.6670 EELEC = -15884.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1223.2066 VIRIAL = 1228.2418 VOLUME = 43512.0738 CMAP = 2.3561 Density = 0.9900 Ewald error estimate: 0.2234E-03 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 298.23 PRESS = 70.4 Etot = -11088.3346 EKtot = 2565.5735 EPtot = -13653.9081 BOND = 17.7147 ANGLE = 34.8087 DIHED = 22.9777 1-4 NB = 19.8701 1-4 EEL = 342.3886 VDWAALS = 1993.7214 EELEC = -16089.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.6529 VIRIAL = 1186.4631 VOLUME = 43550.5851 CMAP = 3.7253 Density = 0.9891 Ewald error estimate: 0.1388E-03 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 141.000 TEMP(K) = 298.29 PRESS = 202.3 Etot = -10860.1788 EKtot = 2566.0780 EPtot = -13426.2568 BOND = 17.6319 ANGLE = 52.7143 DIHED = 24.9405 1-4 NB = 13.0334 1-4 EEL = 331.0184 VDWAALS = 1953.7210 EELEC = -15825.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1229.7093 VIRIAL = 1040.0183 VOLUME = 43436.9679 CMAP = 5.8983 Density = 0.9917 Ewald error estimate: 0.6750E-05 ------------------------------------------------------------------------------ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 299.53 PRESS = 73.7 Etot = -10992.5049 EKtot = 2576.6874 EPtot = -13569.1923 BOND = 15.5233 ANGLE = 43.1131 DIHED = 17.5514 1-4 NB = 15.6940 1-4 EEL = 334.5730 VDWAALS = 1949.6252 EELEC = -15949.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1251.4144 VIRIAL = 1182.4764 VOLUME = 43351.7417 CMAP = 4.3101 Density = 0.9936 Ewald error estimate: 0.1385E-03 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 143.000 TEMP(K) = 299.07 PRESS = 158.9 Etot = -10966.8858 EKtot = 2572.7690 EPtot = -13539.6548 BOND = 15.2491 ANGLE = 45.3069 DIHED = 25.3272 1-4 NB = 19.0770 1-4 EEL = 335.2117 VDWAALS = 1969.4261 EELEC = -15952.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1253.7625 VIRIAL = 1105.0173 VOLUME = 43347.0914 CMAP = 3.3958 Density = 0.9937 Ewald error estimate: 0.2060E-03 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 305.88 PRESS = -60.4 Etot = -10993.4387 EKtot = 2631.3524 EPtot = -13624.7911 BOND = 16.5629 ANGLE = 39.6218 DIHED = 18.4243 1-4 NB = 14.1447 1-4 EEL = 339.5864 VDWAALS = 1960.7336 EELEC = -16020.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1264.1785 VIRIAL = 1320.7820 VOLUME = 43393.6977 CMAP = 6.3846 Density = 0.9927 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 145.000 TEMP(K) = 303.00 PRESS = -33.7 Etot = -10979.0603 EKtot = 2606.5380 EPtot = -13585.5983 BOND = 14.2923 ANGLE = 50.4352 DIHED = 21.3604 1-4 NB = 15.3889 1-4 EEL = 333.1728 VDWAALS = 1946.4340 EELEC = -15971.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.6569 VIRIAL = 1325.3299 VOLUME = 43481.0505 CMAP = 5.1782 Density = 0.9907 Ewald error estimate: 0.1503E-03 ------------------------------------------------------------------------------ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 302.03 PRESS = -59.4 Etot = -10926.7932 EKtot = 2598.2710 EPtot = -13525.0642 BOND = 12.9606 ANGLE = 40.3191 DIHED = 21.5374 1-4 NB = 16.0261 1-4 EEL = 339.8249 VDWAALS = 1936.5577 EELEC = -15897.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1220.5913 VIRIAL = 1276.3889 VOLUME = 43489.2570 CMAP = 4.7261 Density = 0.9905 Ewald error estimate: 0.1798E-03 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 147.000 TEMP(K) = 303.68 PRESS = 70.3 Etot = -11009.2721 EKtot = 2612.3856 EPtot = -13621.6577 BOND = 11.8782 ANGLE = 42.2297 DIHED = 26.0059 1-4 NB = 19.5669 1-4 EEL = 346.5599 VDWAALS = 2002.7980 EELEC = -16073.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1262.4203 VIRIAL = 1196.4777 VOLUME = 43472.4982 CMAP = 2.7659 Density = 0.9909 Ewald error estimate: 0.6257E-04 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 306.24 PRESS = 58.1 Etot = -10910.7597 EKtot = 2634.4818 EPtot = -13545.2415 BOND = 12.7051 ANGLE = 46.8440 DIHED = 21.7812 1-4 NB = 16.0962 1-4 EEL = 338.3714 VDWAALS = 1933.1204 EELEC = -15920.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.9204 VIRIAL = 1236.3095 VOLUME = 43499.4653 CMAP = 5.8837 Density = 0.9903 Ewald error estimate: 0.1664E-03 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 149.000 TEMP(K) = 304.40 PRESS = 417.9 Etot = -11003.6613 EKtot = 2618.5984 EPtot = -13622.2598 BOND = 12.0547 ANGLE = 51.2711 DIHED = 24.1717 1-4 NB = 16.0197 1-4 EEL = 336.5092 VDWAALS = 2056.4308 EELEC = -16124.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1275.9669 VIRIAL = 884.1463 VOLUME = 43422.5621 CMAP = 5.3582 Density = 0.9920 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.58 PRESS = 775.2 Etot = -10868.2430 EKtot = 2559.9688 EPtot = -13428.2118 BOND = 13.3587 ANGLE = 45.4907 DIHED = 23.2079 1-4 NB = 18.8164 1-4 EEL = 344.1059 VDWAALS = 2039.0627 EELEC = -15913.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1228.9134 VIRIAL = 499.3797 VOLUME = 43585.1752 CMAP = 1.5183 Density = 0.9883 Ewald error estimate: 0.7569E-04 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 151.000 TEMP(K) = 299.91 PRESS = 233.7 Etot = -10984.2623 EKtot = 2580.0042 EPtot = -13564.2666 BOND = 15.3076 ANGLE = 52.8117 DIHED = 28.0743 1-4 NB = 18.9430 1-4 EEL = 345.5671 VDWAALS = 1974.9868 EELEC = -16003.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1258.5186 VIRIAL = 1039.4213 VOLUME = 43423.0363 CMAP = 4.0231 Density = 0.9920 Ewald error estimate: 0.8965E-06 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 295.67 PRESS = -174.0 Etot = -10911.3390 EKtot = 2543.5105 EPtot = -13454.8495 BOND = 19.5042 ANGLE = 47.9447 DIHED = 28.5381 1-4 NB = 19.1475 1-4 EEL = 341.8026 VDWAALS = 1891.3989 EELEC = -15805.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.9741 VIRIAL = 1417.0022 VOLUME = 43658.3439 CMAP = 2.4670 Density = 0.9867 Ewald error estimate: 0.1133E-03 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 153.000 TEMP(K) = 307.43 PRESS = -230.4 Etot = -10804.7263 EKtot = 2644.7117 EPtot = -13449.4380 BOND = 16.8635 ANGLE = 45.5346 DIHED = 23.3969 1-4 NB = 14.5638 1-4 EEL = 335.0987 VDWAALS = 1860.0156 EELEC = -15747.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.0842 VIRIAL = 1500.2711 VOLUME = 43662.0655 CMAP = 2.7235 Density = 0.9866 Ewald error estimate: 0.3295E-04 ------------------------------------------------------------------------------ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 299.59 PRESS = 41.1 Etot = -10909.5162 EKtot = 2577.2025 EPtot = -13486.7187 BOND = 13.5847 ANGLE = 67.7187 DIHED = 24.8753 1-4 NB = 15.4928 1-4 EEL = 336.5905 VDWAALS = 1961.8055 EELEC = -15908.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1233.3735 VIRIAL = 1194.6377 VOLUME = 43618.2161 CMAP = 1.9959 Density = 0.9876 Ewald error estimate: 0.1548E-03 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 155.000 TEMP(K) = 300.50 PRESS = -115.9 Etot = -10966.0125 EKtot = 2585.1053 EPtot = -13551.1177 BOND = 14.2600 ANGLE = 51.8919 DIHED = 28.9925 1-4 NB = 16.7688 1-4 EEL = 342.7510 VDWAALS = 1948.5428 EELEC = -15957.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.9735 VIRIAL = 1381.1952 VOLUME = 43631.1849 CMAP = 3.1067 Density = 0.9873 Ewald error estimate: 0.2336E-03 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 297.15 PRESS = 56.6 Etot = -11003.1527 EKtot = 2556.2343 EPtot = -13559.3869 BOND = 15.2334 ANGLE = 52.8215 DIHED = 23.0610 1-4 NB = 15.0851 1-4 EEL = 336.6656 VDWAALS = 1989.2867 EELEC = -15993.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1251.4056 VIRIAL = 1198.2186 VOLUME = 43539.2096 CMAP = 2.0732 Density = 0.9894 Ewald error estimate: 0.2967E-03 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 157.000 TEMP(K) = 298.02 PRESS = 192.1 Etot = -10958.8738 EKtot = 2563.7666 EPtot = -13522.6404 BOND = 15.6577 ANGLE = 51.8767 DIHED = 27.5077 1-4 NB = 18.1653 1-4 EEL = 340.8770 VDWAALS = 1998.0138 EELEC = -15977.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1205.5477 VIRIAL = 1025.2522 VOLUME = 43475.7562 CMAP = 2.3005 Density = 0.9908 Ewald error estimate: 0.1873E-03 ------------------------------------------------------------------------------ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 299.32 PRESS = -535.7 Etot = -10966.5592 EKtot = 2574.8788 EPtot = -13541.4380 BOND = 16.0058 ANGLE = 54.3320 DIHED = 24.0221 1-4 NB = 14.9977 1-4 EEL = 333.1959 VDWAALS = 1831.6161 EELEC = -15817.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.3517 VIRIAL = 1738.8009 VOLUME = 43354.3309 CMAP = 1.7270 Density = 0.9936 Ewald error estimate: 0.2681E-03 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 159.000 TEMP(K) = 302.80 PRESS = 24.3 Etot = -10843.6554 EKtot = 2604.8916 EPtot = -13448.5470 BOND = 22.4815 ANGLE = 50.5065 DIHED = 24.4657 1-4 NB = 14.6634 1-4 EEL = 334.6505 VDWAALS = 1958.6091 EELEC = -15854.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1249.0298 VIRIAL = 1226.1922 VOLUME = 43504.1223 CMAP = 0.9572 Density = 0.9901 Ewald error estimate: 0.3872E-04 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.66 PRESS = -165.2 Etot = -10990.8873 EKtot = 2569.2117 EPtot = -13560.0990 BOND = 13.2186 ANGLE = 46.7580 DIHED = 25.9159 1-4 NB = 15.6742 1-4 EEL = 336.8216 VDWAALS = 1924.8681 EELEC = -15924.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1255.6912 VIRIAL = 1410.8681 VOLUME = 43504.5662 CMAP = 1.3588 Density = 0.9901 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 161.000 TEMP(K) = 295.15 PRESS = 606.7 Etot = -10972.3880 EKtot = 2539.0008 EPtot = -13511.3888 BOND = 13.9339 ANGLE = 46.1921 DIHED = 23.2946 1-4 NB = 14.4660 1-4 EEL = 336.6667 VDWAALS = 2075.5330 EELEC = -16024.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1218.4877 VIRIAL = 648.1476 VOLUME = 43539.2081 CMAP = 3.0690 Density = 0.9894 Ewald error estimate: 0.2618E-03 ------------------------------------------------------------------------------ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 301.99 PRESS = 135.4 Etot = -10903.9310 EKtot = 2597.8783 EPtot = -13501.8093 BOND = 12.4710 ANGLE = 41.8088 DIHED = 22.8719 1-4 NB = 16.0753 1-4 EEL = 339.5095 VDWAALS = 1951.1452 EELEC = -15886.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1243.6538 VIRIAL = 1116.2211 VOLUME = 43579.2008 CMAP = 0.5378 Density = 0.9884 Ewald error estimate: 0.2579E-03 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 163.000 TEMP(K) = 290.26 PRESS = 447.1 Etot = -11043.6237 EKtot = 2496.9657 EPtot = -13540.5894 BOND = 17.5336 ANGLE = 41.7208 DIHED = 23.7179 1-4 NB = 19.6831 1-4 EEL = 338.3296 VDWAALS = 2051.8228 EELEC = -16035.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1209.2715 VIRIAL = 789.9107 VOLUME = 43443.1584 CMAP = 1.6212 Density = 0.9915 Ewald error estimate: 0.2015E-03 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 304.06 PRESS = -90.0 Etot = -10876.6435 EKtot = 2615.6501 EPtot = -13492.2936 BOND = 15.1399 ANGLE = 49.0419 DIHED = 25.4229 1-4 NB = 15.2647 1-4 EEL = 339.2003 VDWAALS = 1906.5873 EELEC = -15845.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1260.8365 VIRIAL = 1345.4464 VOLUME = 43533.5840 CMAP = 2.6878 Density = 0.9895 Ewald error estimate: 0.1541E-03 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 165.000 TEMP(K) = 302.03 PRESS = -126.5 Etot = -10930.8262 EKtot = 2598.2071 EPtot = -13529.0332 BOND = 12.3522 ANGLE = 45.0122 DIHED = 26.2486 1-4 NB = 17.2949 1-4 EEL = 340.9212 VDWAALS = 1904.4535 EELEC = -15875.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1259.6103 VIRIAL = 1378.6667 VOLUME = 43596.4380 CMAP = 0.5708 Density = 0.9881 Ewald error estimate: 0.2491E-03 ------------------------------------------------------------------------------ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 293.16 PRESS = 384.5 Etot = -11055.8138 EKtot = 2521.9040 EPtot = -13577.7177 BOND = 22.1272 ANGLE = 43.4219 DIHED = 25.1494 1-4 NB = 13.1158 1-4 EEL = 334.4576 VDWAALS = 2037.9454 EELEC = -16058.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1235.1456 VIRIAL = 873.8843 VOLUME = 43514.0737 CMAP = 4.9558 Density = 0.9899 Ewald error estimate: 0.2266E-03 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 167.000 TEMP(K) = 294.47 PRESS = 81.2 Etot = -10994.4435 EKtot = 2533.1584 EPtot = -13527.6018 BOND = 18.1269 ANGLE = 37.5134 DIHED = 28.2428 1-4 NB = 17.8223 1-4 EEL = 340.1957 VDWAALS = 1953.0166 EELEC = -15926.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.9622 VIRIAL = 1176.8036 VOLUME = 43454.7592 CMAP = 3.5096 Density = 0.9913 Ewald error estimate: 0.1299E-03 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 296.68 PRESS = 294.8 Etot = -10966.6341 EKtot = 2552.1891 EPtot = -13518.8231 BOND = 12.4109 ANGLE = 59.1567 DIHED = 22.6736 1-4 NB = 14.1798 1-4 EEL = 326.4909 VDWAALS = 2002.7756 EELEC = -15961.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1253.3268 VIRIAL = 975.2871 VOLUME = 43685.8384 CMAP = 5.3277 Density = 0.9860 Ewald error estimate: 0.6566E-04 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 169.000 TEMP(K) = 305.96 PRESS = 191.3 Etot = -10800.8479 EKtot = 2632.0007 EPtot = -13432.8486 BOND = 17.3928 ANGLE = 44.6402 DIHED = 24.1764 1-4 NB = 16.2243 1-4 EEL = 334.1976 VDWAALS = 1937.4148 EELEC = -15811.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.4790 VIRIAL = 1121.5136 VOLUME = 43814.4743 CMAP = 4.2569 Density = 0.9831 Ewald error estimate: 0.1375E-03 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 297.85 PRESS = 109.8 Etot = -10875.0316 EKtot = 2562.2404 EPtot = -13437.2720 BOND = 12.9778 ANGLE = 51.1664 DIHED = 26.9912 1-4 NB = 18.7282 1-4 EEL = 342.7502 VDWAALS = 1933.6119 EELEC = -15827.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1255.9083 VIRIAL = 1152.7674 VOLUME = 43517.0330 CMAP = 4.3017 Density = 0.9899 Ewald error estimate: 0.4129E-04 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 171.000 TEMP(K) = 300.79 PRESS = -243.4 Etot = -10997.8621 EKtot = 2587.5870 EPtot = -13585.4490 BOND = 13.5398 ANGLE = 55.1139 DIHED = 24.6125 1-4 NB = 19.2913 1-4 EEL = 341.5478 VDWAALS = 1940.2205 EELEC = -15982.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1255.2620 VIRIAL = 1484.3091 VOLUME = 43585.8258 CMAP = 2.9392 Density = 0.9883 Ewald error estimate: 0.2573E-03 ------------------------------------------------------------------------------ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 299.09 PRESS = -205.4 Etot = -11062.0618 EKtot = 2572.9527 EPtot = -13635.0145 BOND = 13.0546 ANGLE = 40.6066 DIHED = 25.5321 1-4 NB = 15.9080 1-4 EEL = 333.0397 VDWAALS = 1957.5567 EELEC = -16022.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1259.5482 VIRIAL = 1452.2949 VOLUME = 43468.2575 CMAP = 1.8630 Density = 0.9910 Ewald error estimate: 0.7088E-04 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 173.000 TEMP(K) = 295.05 PRESS = -306.4 Etot = -11049.4548 EKtot = 2538.1595 EPtot = -13587.6143 BOND = 19.8793 ANGLE = 48.8533 DIHED = 25.9597 1-4 NB = 14.8573 1-4 EEL = 332.9218 VDWAALS = 1895.4744 EELEC = -15929.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1219.5808 VIRIAL = 1506.3705 VOLUME = 43357.2969 CMAP = 3.5197 Density = 0.9935 Ewald error estimate: 0.3727E-04 ------------------------------------------------------------------------------ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 293.88 PRESS = -189.2 Etot = -10978.2836 EKtot = 2528.1134 EPtot = -13506.3971 BOND = 14.9508 ANGLE = 50.3579 DIHED = 23.4226 1-4 NB = 16.6441 1-4 EEL = 340.2790 VDWAALS = 1921.1246 EELEC = -15875.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1220.1061 VIRIAL = 1397.9266 VOLUME = 43534.9096 CMAP = 2.4998 Density = 0.9894 Ewald error estimate: 0.2091E-03 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 175.000 TEMP(K) = 299.12 PRESS = 453.5 Etot = -10965.7543 EKtot = 2573.2202 EPtot = -13538.9745 BOND = 13.2100 ANGLE = 37.3080 DIHED = 26.3482 1-4 NB = 19.2110 1-4 EEL = 338.8908 VDWAALS = 2040.8028 EELEC = -16015.9915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1266.8713 VIRIAL = 840.3244 VOLUME = 43562.2987 CMAP = 1.2462 Density = 0.9888 Ewald error estimate: 0.2120E-03 ------------------------------------------------------------------------------ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 305.41 PRESS = -226.4 Etot = -10982.9194 EKtot = 2627.2834 EPtot = -13610.2028 BOND = 12.9901 ANGLE = 47.2766 DIHED = 25.1670 1-4 NB = 16.1439 1-4 EEL = 333.1750 VDWAALS = 1939.9545 EELEC = -15987.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.4522 VIRIAL = 1509.7631 VOLUME = 43433.5250 CMAP = 2.3991 Density = 0.9918 Ewald error estimate: 0.6961E-05 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 177.000 TEMP(K) = 298.68 PRESS = 150.6 Etot = -11029.7033 EKtot = 2569.4064 EPtot = -13599.1097 BOND = 16.5647 ANGLE = 51.1031 DIHED = 23.9315 1-4 NB = 15.3284 1-4 EEL = 332.8867 VDWAALS = 2001.0516 EELEC = -16043.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.5975 VIRIAL = 1095.9866 VOLUME = 43536.3693 CMAP = 3.1145 Density = 0.9894 Ewald error estimate: 0.9038E-04 ------------------------------------------------------------------------------ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 301.61 PRESS = -384.6 Etot = -11034.7258 EKtot = 2594.6285 EPtot = -13629.3543 BOND = 16.0973 ANGLE = 51.7510 DIHED = 28.6752 1-4 NB = 15.6378 1-4 EEL = 334.5620 VDWAALS = 1932.0150 EELEC = -16009.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1281.7563 VIRIAL = 1643.8974 VOLUME = 43605.2756 CMAP = 1.3224 Density = 0.9879 Ewald error estimate: 0.2359E-03 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 179.000 TEMP(K) = 302.86 PRESS = 42.9 Etot = -11033.4160 EKtot = 2605.3869 EPtot = -13638.8029 BOND = 19.3231 ANGLE = 44.4940 DIHED = 29.1314 1-4 NB = 16.0330 1-4 EEL = 337.9930 VDWAALS = 1983.3319 EELEC = -16070.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1267.5957 VIRIAL = 1227.3533 VOLUME = 43467.5466 CMAP = 1.3526 Density = 0.9910 Ewald error estimate: 0.1259E-03 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 298.47 PRESS = -327.3 Etot = -10969.0674 EKtot = 2567.6418 EPtot = -13536.7092 BOND = 16.8357 ANGLE = 49.3050 DIHED = 26.2856 1-4 NB = 15.7828 1-4 EEL = 337.1311 VDWAALS = 1907.6472 EELEC = -15890.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.5816 VIRIAL = 1579.5914 VOLUME = 43579.2826 CMAP = 0.9642 Density = 0.9884 Ewald error estimate: 0.1603E-03 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 181.000 TEMP(K) = 302.83 PRESS = 207.1 Etot = -10870.8739 EKtot = 2605.1174 EPtot = -13475.9914 BOND = 11.2654 ANGLE = 57.3379 DIHED = 24.2624 1-4 NB = 14.3727 1-4 EEL = 338.2793 VDWAALS = 1996.1341 EELEC = -15921.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1280.2849 VIRIAL = 1085.5364 VOLUME = 43557.6645 CMAP = 3.6553 Density = 0.9889 Ewald error estimate: 0.1291E-03 ------------------------------------------------------------------------------ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 306.42 PRESS = -86.6 Etot = -10878.9955 EKtot = 2635.9556 EPtot = -13514.9510 BOND = 17.7542 ANGLE = 45.3732 DIHED = 23.4703 1-4 NB = 18.3454 1-4 EEL = 331.5887 VDWAALS = 1925.4554 EELEC = -15879.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1268.5728 VIRIAL = 1350.0586 VOLUME = 43559.0505 CMAP = 2.5964 Density = 0.9889 Ewald error estimate: 0.1614E-03 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 183.000 TEMP(K) = 306.56 PRESS = -265.9 Etot = -10924.7608 EKtot = 2637.1892 EPtot = -13561.9500 BOND = 22.5908 ANGLE = 48.1864 DIHED = 25.1766 1-4 NB = 18.0336 1-4 EEL = 330.6325 VDWAALS = 1891.9172 EELEC = -15901.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.6545 VIRIAL = 1571.2029 VOLUME = 43471.6017 CMAP = 3.0171 Density = 0.9909 Ewald error estimate: 0.1304E-03 ------------------------------------------------------------------------------ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 306.84 PRESS = -140.8 Etot = -10972.6818 EKtot = 2639.5669 EPtot = -13612.2487 BOND = 18.0779 ANGLE = 42.3437 DIHED = 31.0235 1-4 NB = 16.9256 1-4 EEL = 337.2566 VDWAALS = 1964.8119 EELEC = -16025.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.0331 VIRIAL = 1422.3917 VOLUME = 43533.7911 CMAP = 2.7296 Density = 0.9895 Ewald error estimate: 0.1539E-03 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 185.000 TEMP(K) = 299.61 PRESS = 29.8 Etot = -11021.1292 EKtot = 2577.4256 EPtot = -13598.5548 BOND = 12.6812 ANGLE = 43.4393 DIHED = 28.6639 1-4 NB = 15.5966 1-4 EEL = 326.9943 VDWAALS = 2010.1543 EELEC = -16038.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1209.2989 VIRIAL = 1181.2805 VOLUME = 43474.9946 CMAP = 2.4734 Density = 0.9908 Ewald error estimate: 0.1637E-03 ------------------------------------------------------------------------------ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 304.31 PRESS = -419.7 Etot = -10964.2854 EKtot = 2617.8650 EPtot = -13582.1504 BOND = 25.8147 ANGLE = 48.9459 DIHED = 23.3497 1-4 NB = 15.4546 1-4 EEL = 328.3638 VDWAALS = 1893.4183 EELEC = -15920.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1259.4989 VIRIAL = 1654.5390 VOLUME = 43594.4760 CMAP = 2.9328 Density = 0.9881 Ewald error estimate: 0.1431E-03 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 187.000 TEMP(K) = 298.90 PRESS = -172.4 Etot = -11053.9867 EKtot = 2571.2801 EPtot = -13625.2668 BOND = 16.3566 ANGLE = 35.8253 DIHED = 27.0051 1-4 NB = 17.5385 1-4 EEL = 334.3551 VDWAALS = 1963.1879 EELEC = -16019.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1252.6358 VIRIAL = 1414.4492 VOLUME = 43459.0141 CMAP = 0.1720 Density = 0.9912 Ewald error estimate: 0.2605E-05 ------------------------------------------------------------------------------ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 305.78 PRESS = 579.6 Etot = -10906.1775 EKtot = 2630.5278 EPtot = -13536.7053 BOND = 14.2288 ANGLE = 55.2368 DIHED = 24.6048 1-4 NB = 14.3954 1-4 EEL = 334.6227 VDWAALS = 2060.9651 EELEC = -16043.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1265.7468 VIRIAL = 719.4911 VOLUME = 43647.8756 CMAP = 2.2505 Density = 0.9869 Ewald error estimate: 0.5209E-04 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 189.000 TEMP(K) = 297.04 PRESS = 43.3 Etot = -10983.7681 EKtot = 2555.2955 EPtot = -13539.0636 BOND = 14.5906 ANGLE = 49.5824 DIHED = 24.7313 1-4 NB = 19.2750 1-4 EEL = 331.8468 VDWAALS = 1955.7077 EELEC = -15937.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1225.4252 VIRIAL = 1184.6355 VOLUME = 43606.3301 CMAP = 2.9705 Density = 0.9878 Ewald error estimate: 0.6492E-04 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 307.17 PRESS = -706.9 Etot = -10956.4378 EKtot = 2642.4092 EPtot = -13598.8470 BOND = 13.7360 ANGLE = 47.4333 DIHED = 21.8442 1-4 NB = 15.6708 1-4 EEL = 331.2780 VDWAALS = 1865.2012 EELEC = -15901.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1278.3606 VIRIAL = 1945.5447 VOLUME = 43712.8057 CMAP = 7.2932 Density = 0.9854 Ewald error estimate: 0.2597E-03 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 191.000 TEMP(K) = 291.96 PRESS = -640.9 Etot = -11033.3816 EKtot = 2511.6206 EPtot = -13545.0022 BOND = 24.9797 ANGLE = 39.7502 DIHED = 25.0794 1-4 NB = 16.8315 1-4 EEL = 331.4649 VDWAALS = 1850.2562 EELEC = -15838.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1243.3662 VIRIAL = 1846.9604 VOLUME = 43616.7909 CMAP = 4.9468 Density = 0.9876 Ewald error estimate: 0.1092E-03 ------------------------------------------------------------------------------ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 293.92 PRESS = 127.5 Etot = -11040.8857 EKtot = 2528.4518 EPtot = -13569.3374 BOND = 15.9045 ANGLE = 48.0797 DIHED = 25.4766 1-4 NB = 14.4612 1-4 EEL = 333.2322 VDWAALS = 1974.5249 EELEC = -15983.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1221.4822 VIRIAL = 1102.2966 VOLUME = 43302.9183 CMAP = 2.8553 Density = 0.9947 Ewald error estimate: 0.3987E-03 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 193.000 TEMP(K) = 300.93 PRESS = -236.6 Etot = -11056.6171 EKtot = 2588.7509 EPtot = -13645.3681 BOND = 14.0485 ANGLE = 49.9878 DIHED = 22.8618 1-4 NB = 17.2586 1-4 EEL = 333.7585 VDWAALS = 1906.2708 EELEC = -15990.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.5093 VIRIAL = 1529.3235 VOLUME = 43418.0540 CMAP = 0.9338 Density = 0.9921 Ewald error estimate: 0.6986E-04 ------------------------------------------------------------------------------ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 304.43 PRESS = 106.5 Etot = -10939.2487 EKtot = 2618.8759 EPtot = -13558.1246 BOND = 15.7373 ANGLE = 50.2553 DIHED = 23.0571 1-4 NB = 17.0043 1-4 EEL = 335.1182 VDWAALS = 1960.9498 EELEC = -15960.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.0906 VIRIAL = 1204.2729 VOLUME = 43402.6382 CMAP = 0.5933 Density = 0.9925 Ewald error estimate: 0.1299E-03 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 195.000 TEMP(K) = 301.17 PRESS = 474.3 Etot = -11065.3188 EKtot = 2590.8623 EPtot = -13656.1811 BOND = 21.6407 ANGLE = 47.5401 DIHED = 24.8386 1-4 NB = 15.1410 1-4 EEL = 322.0832 VDWAALS = 2083.1734 EELEC = -16174.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1267.4750 VIRIAL = 823.4171 VOLUME = 43357.5948 CMAP = 3.5577 Density = 0.9935 Ewald error estimate: 0.6053E-04 ------------------------------------------------------------------------------ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 295.31 PRESS = -138.1 Etot = -11047.7862 EKtot = 2540.3922 EPtot = -13588.1784 BOND = 16.2550 ANGLE = 55.7145 DIHED = 27.9478 1-4 NB = 13.7088 1-4 EEL = 333.6617 VDWAALS = 1933.4205 EELEC = -15971.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1247.6753 VIRIAL = 1376.9054 VOLUME = 43334.0065 CMAP = 2.1919 Density = 0.9940 Ewald error estimate: 0.2412E-03 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 197.000 TEMP(K) = 300.86 PRESS = -281.9 Etot = -11070.0799 EKtot = 2588.1609 EPtot = -13658.2409 BOND = 24.6893 ANGLE = 40.8813 DIHED = 25.7269 1-4 NB = 15.0105 1-4 EEL = 329.7831 VDWAALS = 1919.3162 EELEC = -16015.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1232.8854 VIRIAL = 1495.5826 VOLUME = 43162.2395 CMAP = 1.4249 Density = 0.9980 Ewald error estimate: 0.1432E-03 ------------------------------------------------------------------------------ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 295.77 PRESS = -269.4 Etot = -10955.1338 EKtot = 2544.3974 EPtot = -13499.5313 BOND = 16.0467 ANGLE = 53.9063 DIHED = 23.6747 1-4 NB = 15.7994 1-4 EEL = 334.4275 VDWAALS = 1846.5959 EELEC = -15790.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1258.9318 VIRIAL = 1509.9474 VOLUME = 43161.7519 CMAP = 0.1095 Density = 0.9980 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 199.000 TEMP(K) = 302.37 PRESS = -362.6 Etot = -10939.0083 EKtot = 2601.1507 EPtot = -13540.1590 BOND = 18.3623 ANGLE = 36.6224 DIHED = 24.0811 1-4 NB = 16.2034 1-4 EEL = 333.8822 VDWAALS = 1853.3412 EELEC = -15823.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1249.5259 VIRIAL = 1588.7750 VOLUME = 43338.1546 CMAP = 1.1232 Density = 0.9939 Ewald error estimate: 0.1156E-03 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 296.30 PRESS = -7.6 Etot = -11008.5368 EKtot = 2548.9245 EPtot = -13557.4613 BOND = 18.5689 ANGLE = 56.1554 DIHED = 27.5037 1-4 NB = 15.0995 1-4 EEL = 331.0903 VDWAALS = 1970.8537 EELEC = -15979.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1265.7822 VIRIAL = 1272.8795 VOLUME = 43376.9611 CMAP = 3.1160 Density = 0.9931 Ewald error estimate: 0.2195E-03 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 201.000 TEMP(K) = 297.71 PRESS = 27.1 Etot = -11054.5154 EKtot = 2561.0957 EPtot = -13615.6112 BOND = 12.0473 ANGLE = 44.2225 DIHED = 27.2813 1-4 NB = 17.2749 1-4 EEL = 333.8412 VDWAALS = 1969.0729 EELEC = -16022.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1256.4613 VIRIAL = 1231.1770 VOLUME = 43183.5158 CMAP = 2.9079 Density = 0.9975 Ewald error estimate: 0.2421E-03 ------------------------------------------------------------------------------ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 297.55 PRESS = 480.6 Etot = -11049.7716 EKtot = 2559.6593 EPtot = -13609.4309 BOND = 15.4670 ANGLE = 54.8478 DIHED = 22.4863 1-4 NB = 16.4384 1-4 EEL = 340.5366 VDWAALS = 2041.3257 EELEC = -16102.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1264.8096 VIRIAL = 816.5560 VOLUME = 43196.0687 CMAP = 1.7920 Density = 0.9972 Ewald error estimate: 0.9204E-04 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 203.000 TEMP(K) = 303.46 PRESS = 101.2 Etot = -10984.5293 EKtot = 2610.5588 EPtot = -13595.0881 BOND = 13.2859 ANGLE = 37.5332 DIHED = 23.0630 1-4 NB = 17.0031 1-4 EEL = 331.2603 VDWAALS = 1949.5621 EELEC = -15970.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.7847 VIRIAL = 1191.0021 VOLUME = 43387.3398 CMAP = 3.2978 Density = 0.9928 Ewald error estimate: 0.2311E-03 ------------------------------------------------------------------------------ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 303.93 PRESS = -255.8 Etot = -10983.1503 EKtot = 2614.6099 EPtot = -13597.7602 BOND = 17.7154 ANGLE = 35.6594 DIHED = 24.5242 1-4 NB = 15.9675 1-4 EEL = 331.6961 VDWAALS = 1920.3726 EELEC = -15946.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1258.6045 VIRIAL = 1498.3839 VOLUME = 43407.0838 CMAP = 2.7617 Density = 0.9924 Ewald error estimate: 0.3077E-04 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 205.000 TEMP(K) = 297.70 PRESS = -355.3 Etot = -11001.2855 EKtot = 2560.9440 EPtot = -13562.2295 BOND = 13.5759 ANGLE = 47.7912 DIHED = 22.0265 1-4 NB = 13.7385 1-4 EEL = 336.6389 VDWAALS = 1874.0251 EELEC = -15872.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1266.9854 VIRIAL = 1600.1631 VOLUME = 43429.2282 CMAP = 2.0191 Density = 0.9919 Ewald error estimate: 0.1314E-03 ------------------------------------------------------------------------------ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 304.28 PRESS = -167.4 Etot = -10969.0046 EKtot = 2617.5790 EPtot = -13586.5836 BOND = 15.2010 ANGLE = 53.8686 DIHED = 23.8376 1-4 NB = 16.1041 1-4 EEL = 338.9155 VDWAALS = 1946.3840 EELEC = -15983.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.5065 VIRIAL = 1458.5761 VOLUME = 43725.9789 CMAP = 2.1067 Density = 0.9851 Ewald error estimate: 0.1871E-03 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 207.000 TEMP(K) = 297.20 PRESS = 210.9 Etot = -10895.0794 EKtot = 2556.6795 EPtot = -13451.7589 BOND = 21.6768 ANGLE = 48.1254 DIHED = 21.9675 1-4 NB = 14.4870 1-4 EEL = 338.2635 VDWAALS = 1972.7518 EELEC = -15872.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1232.2344 VIRIAL = 1033.1873 VOLUME = 43718.6062 CMAP = 3.2272 Density = 0.9853 Ewald error estimate: 0.2445E-03 ------------------------------------------------------------------------------ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 301.79 PRESS = -620.8 Etot = -10992.5996 EKtot = 2596.1285 EPtot = -13588.7281 BOND = 21.1397 ANGLE = 52.2326 DIHED = 21.0311 1-4 NB = 14.1087 1-4 EEL = 333.0016 VDWAALS = 1864.0665 EELEC = -15895.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1256.9423 VIRIAL = 1842.0287 VOLUME = 43650.3789 CMAP = 0.8607 Density = 0.9868 Ewald error estimate: 0.1360E-03 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 209.000 TEMP(K) = 294.99 PRESS = -210.6 Etot = -11047.0641 EKtot = 2537.6871 EPtot = -13584.7512 BOND = 13.6275 ANGLE = 49.2222 DIHED = 22.3676 1-4 NB = 18.6085 1-4 EEL = 334.9412 VDWAALS = 1959.6761 EELEC = -15984.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.7673 VIRIAL = 1443.8431 VOLUME = 43567.2197 CMAP = 1.5605 Density = 0.9887 Ewald error estimate: 0.2335E-03 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.04 PRESS = -181.0 Etot = -11007.4174 EKtot = 2555.2859 EPtot = -13562.7033 BOND = 14.6283 ANGLE = 47.3334 DIHED = 20.9210 1-4 NB = 18.0210 1-4 EEL = 341.6574 VDWAALS = 1901.6921 EELEC = -15910.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1270.4383 VIRIAL = 1439.7105 VOLUME = 43319.1820 CMAP = 3.5143 Density = 0.9944 Ewald error estimate: 0.3483E-03 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 211.000 TEMP(K) = 293.38 PRESS = 116.4 Etot = -11027.7465 EKtot = 2523.8174 EPtot = -13551.5639 BOND = 14.3047 ANGLE = 42.0927 DIHED = 22.4253 1-4 NB = 18.5239 1-4 EEL = 334.1850 VDWAALS = 1982.5609 EELEC = -15968.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1237.1670 VIRIAL = 1128.2466 VOLUME = 43325.5466 CMAP = 2.6855 Density = 0.9942 Ewald error estimate: 0.3549E-03 ------------------------------------------------------------------------------ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 293.95 PRESS = 143.9 Etot = -10958.1780 EKtot = 2528.6828 EPtot = -13486.8608 BOND = 19.2935 ANGLE = 39.1965 DIHED = 24.4718 1-4 NB = 14.8934 1-4 EEL = 339.7516 VDWAALS = 1957.5413 EELEC = -15883.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1245.7746 VIRIAL = 1110.8365 VOLUME = 43437.2153 CMAP = 1.1946 Density = 0.9917 Ewald error estimate: 0.1722E-03 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 213.000 TEMP(K) = 297.09 PRESS = -3.3 Etot = -11062.4347 EKtot = 2555.7345 EPtot = -13618.1692 BOND = 13.4500 ANGLE = 49.1820 DIHED = 23.5173 1-4 NB = 17.6772 1-4 EEL = 329.6946 VDWAALS = 1989.3606 EELEC = -16044.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1205.9826 VIRIAL = 1209.0419 VOLUME = 43364.9130 CMAP = 3.7960 Density = 0.9933 Ewald error estimate: 0.3546E-03 ------------------------------------------------------------------------------ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.81 PRESS = 173.2 Etot = -11040.3034 EKtot = 2553.2999 EPtot = -13593.6034 BOND = 19.2033 ANGLE = 49.2666 DIHED = 25.1903 1-4 NB = 13.2521 1-4 EEL = 326.9046 VDWAALS = 2012.3085 EELEC = -16044.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1220.1457 VIRIAL = 1057.5218 VOLUME = 43478.3824 CMAP = 4.9086 Density = 0.9907 Ewald error estimate: 0.3979E-04 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 215.000 TEMP(K) = 294.27 PRESS = -38.2 Etot = -10998.0856 EKtot = 2531.5071 EPtot = -13529.5927 BOND = 19.7084 ANGLE = 60.3930 DIHED = 28.0722 1-4 NB = 21.6924 1-4 EEL = 329.1169 VDWAALS = 1939.7675 EELEC = -15933.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1242.3875 VIRIAL = 1278.2029 VOLUME = 43430.1765 CMAP = 4.7182 Density = 0.9918 Ewald error estimate: 0.1622E-03 ------------------------------------------------------------------------------ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 299.32 PRESS = 101.1 Etot = -11077.5498 EKtot = 2574.8861 EPtot = -13652.4359 BOND = 15.2633 ANGLE = 45.5844 DIHED = 20.6014 1-4 NB = 16.5899 1-4 EEL = 334.5660 VDWAALS = 1998.7314 EELEC = -16088.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.9380 VIRIAL = 1177.3202 VOLUME = 43351.8242 CMAP = 4.4989 Density = 0.9936 Ewald error estimate: 0.1150E-03 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 217.000 TEMP(K) = 300.95 PRESS = 94.8 Etot = -11014.5255 EKtot = 2588.9637 EPtot = -13603.4891 BOND = 12.7731 ANGLE = 49.3285 DIHED = 19.9673 1-4 NB = 16.1409 1-4 EEL = 337.8582 VDWAALS = 1961.8069 EELEC = -16006.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1270.2870 VIRIAL = 1182.1020 VOLUME = 43099.1569 CMAP = 4.6807 Density = 0.9995 Ewald error estimate: 0.1125E-03 ------------------------------------------------------------------------------ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 303.61 PRESS = 318.4 Etot = -10987.2536 EKtot = 2611.8329 EPtot = -13599.0866 BOND = 18.3856 ANGLE = 54.8698 DIHED = 19.4674 1-4 NB = 12.5922 1-4 EEL = 327.0133 VDWAALS = 2020.7653 EELEC = -16053.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1272.6176 VIRIAL = 974.5734 VOLUME = 43360.7416 CMAP = 0.8660 Density = 0.9934 Ewald error estimate: 0.3119E-03 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 219.000 TEMP(K) = 302.88 PRESS = 181.6 Etot = -11047.5090 EKtot = 2605.5533 EPtot = -13653.0623 BOND = 19.2676 ANGLE = 42.4193 DIHED = 26.0243 1-4 NB = 16.3177 1-4 EEL = 338.0784 VDWAALS = 2017.4531 EELEC = -16113.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1230.2952 VIRIAL = 1061.0204 VOLUME = 43169.8917 CMAP = 0.5572 Density = 0.9978 Ewald error estimate: 0.7196E-04 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 296.83 PRESS = 105.7 Etot = -10992.9111 EKtot = 2553.5272 EPtot = -13546.4384 BOND = 12.6567 ANGLE = 42.5288 DIHED = 26.9089 1-4 NB = 16.9210 1-4 EEL = 340.1106 VDWAALS = 1935.5044 EELEC = -15922.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1277.6589 VIRIAL = 1178.8138 VOLUME = 43296.8754 CMAP = 1.7566 Density = 0.9949 Ewald error estimate: 0.2713E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100000 S T E P S NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 299.57 PRESS = -40.9 Etot = -10942.2359 EKtot = 2577.0728 EPtot = -13519.3087 BOND = 15.6765 ANGLE = 46.1061 DIHED = 24.0492 1-4 NB = 16.5357 1-4 EEL = 337.6756 VDWAALS = 1955.1475 EELEC = -15918.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1258.5262 VIRIAL = 1304.9923 VOLUME = 44752.7114 CMAP = 3.7860 Density = 0.9681 Ewald error estimate: 0.1451E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.38 PRESS = 275.0 Etot = 136.4000 EKtot = 37.6385 EPtot = 131.5170 BOND = 3.3531 ANGLE = 5.5782 DIHED = 2.4814 1-4 NB = 1.7208 1-4 EEL = 5.2796 VDWAALS = 51.5011 EELEC = 150.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 26.4471 VIRIAL = 274.1954 VOLUME = 3800.4649 CMAP = 1.8078 Density = 0.0653 Ewald error estimate: 0.1102E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Build the list 6.04 (70.43% of List ) | Other 2.54 (29.57% of List ) | List time 8.58 ( 5.63% of Nonbo) | Short_ene time 25.79 (67.59% of Direc) | Other 12.36 (32.41% of Direc) | Direct Ewald time 38.15 (26.54% of Ewald) | Adjust Ewald time 0.22 ( 0.15% of Ewald) | Self Ewald time 0.01 ( 0.01% of Ewald) | Fill Bspline coeffs 6.17 ( 8.70% of Recip) | Fill charge grid 1.15 ( 1.62% of Recip) | Scalar sum 1.42 ( 2.00% of Recip) | Grad sum 1.80 ( 2.54% of Recip) | FFT back comm time 43.99 (78.07% of FFT t) | Other 12.36 (21.93% of FFT t) | FFT time 56.34 (79.48% of Recip) | Other 4.01 ( 5.66% of Recip) | Recip Ewald time 70.89 (49.31% of Ewald) | Force Adjust 26.26 (18.26% of Ewald) | Virial junk 8.10 ( 5.63% of Ewald) | Start synchronizatio 0.01 ( 0.01% of Ewald) | Other 0.13 ( 0.09% of Ewald) | Ewald time 143.77 (94.34% of Nonbo) | Other 0.05 ( 0.03% of Nonbo) | Nonbond force 152.40 (79.26% of Force) | Bond/Angle/Dihedral 0.28 ( 0.14% of Force) | FRC Collect time 36.79 (19.13% of Force) | Other 2.81 ( 1.46% of Force) | Force time 192.27 (77.79% of Runmd) | Shake time 0.53 ( 0.21% of Runmd) | Verlet update time 11.08 ( 4.48% of Runmd) | Ekcmr time 5.03 ( 2.03% of Runmd) | CRD distribute time 16.09 ( 6.51% of Runmd) | Other 22.17 ( 8.97% of Runmd) | Runmd Time 247.17 (100.0% of Total) | Other 0.11 ( 0.04% of Total) | Total time 247.28 (100.0% of ALL ) | Number of list builds : 9556 | Highest rstack allocated: 21792 | Highest istack allocated: 638 | Final Performance Info: | ----------------------------------------------------- | Average timings for all steps: | Elapsed(s) = 247.17 Per Step(ms) = 2.47 | ns/day = 69.91 seconds/ns = 1235.85 | ----------------------------------------------------- | Job began at 20:18:23.001 on 12/09/2022 | Setup done at 20:18:23.109 on 12/09/2022 | Run done at 20:22:30.278 on 12/09/2022 | wallclock() was called 5719325 times |3D-RISM memory allocation summary |Type Maximum Current |Integer 0.00000 GB 0.00000 GB |Real 0.00000 GB 0.00000 GB |Logical 0.00000 GB 0.00000 GB |Character 0.00000 GB 0.00000 GB |--------------------------------------- |Total 0.00000 GB 0.00000 GB