------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 12/10/2009 at 15:01:35 [-O]verwriting output File Assignments: | MDIN: mdx.in | MDOUT: md7.out |INPCRD: min6.rst | PARM: prmtop |RESTRT: md7.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Molecular Dynamcis Simulations Step 7 &cntrl igb = 0, imin = 0, ntx = 1, irest = 0, ntb = 2, maxcyc = 1000, ncyc = 100, drms = 0.001, ntpr = 2000, ntwx = 2000, iwrap = 1, nstlim = 100000, dt = 0.002, cut = 8.0, dielc = 1.0, ntc = 3, ntf = 3, ntt = 3, gamma_ln=5.0, tempi = 298.15, temp0 = 298.15, tautp = 0.5, ig = 71277, vlimit = 10.0, ntp = 1, taup = 1.0, ntr = 0, ibelly = 0, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 12.085 | New format PARM file being parsed. | Version = 1.000 Date = 12/10/09 Time = 14:59:49 NATOM = 642 NTYPES = 10 NBONH = 246 MBONA = 278 NTHETH = 611 MTHETA = 178 NPHIH = 15 MPHIA = 102 NHPARM = 0 NPARM = 0 NNB = 1520 NRES = 122 NBONA = 278 NTHETA = 178 NPHIA = 102 NUMBND = 19 NUMANG = 30 NPTRA = 10 NATYP = 13 NPHB = 0 IFBOX = 1 NMXRS = 37 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 114821 | Hollerith 3976 | Integer 41667 | Max Pairs 205761 | nblistReal 7704 | nblist Int 64326 | Total 2190 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- LIG General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 2000, ntrx = 1, ntwr = 500 iwrap = 1, ntwx = 2000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 3, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 10.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 298.15000, tempi = 298.15000, gamma_ln= 5.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 1.00000 SHAKE: ntc = 3, 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 = 30.422 Box Y = 27.367 Box Z = 24.170 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 30 NFFT2 = 27 NFFT3 = 24 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- LIG begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 Sum of charges from parm topology file = 0.00012099 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 1402. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 1402. NUM_NOSHAKE = 0 CORRECTED RNDFP = 1402. | TOTAL # of degrees of freedom (RNDF) = 1402. --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 43109 | TOTAL SIZE OF NONBOND LIST = 43109 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 406.36 PRESS = -1749.1 Etot = -955.8026 EKtot = 566.0737 EPtot = -1521.8763 BOND = 0.0000 ANGLE = 36.0045 DIHED = 25.0331 1-4 NB = 32.5244 1-4 EEL = -1467.5758 VDWAALS = -456.3370 EELEC = 308.4744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 96.8713 VIRIAL = 856.8036 VOLUME = 20122.9621 Density = 0.9283 Ewald error estimate: 0.9416E-03 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 284.34 PRESS = -292.8 Etot = -866.3691 EKtot = 396.0871 EPtot = -1262.4562 BOND = 0.0000 ANGLE = 228.2647 DIHED = 32.3791 1-4 NB = 34.9961 1-4 EEL = -1433.6679 VDWAALS = -447.3816 EELEC = 322.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 111.3038 VIRIAL = 229.3431 VOLUME = 18669.5701 Density = 1.0006 Ewald error estimate: 0.1146E-03 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 305.33 PRESS = -523.9 Etot = -841.7493 EKtot = 425.3380 EPtot = -1267.0873 BOND = 0.0000 ANGLE = 243.7830 DIHED = 34.6379 1-4 NB = 35.8153 1-4 EEL = -1435.3303 VDWAALS = -480.0220 EELEC = 334.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 114.6699 VIRIAL = 311.2694 VOLUME = 17381.6981 Density = 1.0747 Ewald error estimate: 0.4618E-03 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 294.70 PRESS = -317.3 Etot = -935.7942 EKtot = 410.5263 EPtot = -1346.3205 BOND = 0.0000 ANGLE = 239.8616 DIHED = 41.5372 1-4 NB = 30.3367 1-4 EEL = -1452.4625 VDWAALS = -520.6342 EELEC = 315.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 105.4327 VIRIAL = 214.3802 VOLUME = 15903.3907 Density = 1.1746 Ewald error estimate: 0.6478E-03 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 311.86 PRESS = -385.2 Etot = -983.9943 EKtot = 434.4233 EPtot = -1418.4176 BOND = 0.0000 ANGLE = 217.0747 DIHED = 33.7470 1-4 NB = 31.0742 1-4 EEL = -1437.0860 VDWAALS = -567.5942 EELEC = 304.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 98.8906 VIRIAL = 222.4396 VOLUME = 14854.1240 Density = 1.2576 Ewald error estimate: 0.1369E-03 ------------------------------------------------------------------------------ vlimit exceeded for step 8842; vmax = 13.0661 vlimit exceeded for step 8843; vmax = 21.8194 vlimit exceeded for step 8844; vmax = 46.9055 vlimit exceeded for step 8845; vmax = 157.1712 vlimit exceeded for step 8846; vmax = 10.2879 vlimit exceeded for step 8847; vmax = 10.1100 vlimit exceeded for step 8849; vmax = 10.9668 vlimit exceeded for step 8850; vmax = 10.4852 vlimit exceeded for step 8868; vmax = 13.0988 vlimit exceeded for step 8870; vmax = 24.5207 vlimit exceeded for step 8871; vmax = 15.0242 vlimit exceeded for step 8872; vmax = 52.3799 vlimit exceeded for step 8873; vmax = 25.8339 vlimit exceeded for step 8874; vmax = 40.1729 vlimit exceeded for step 8875; vmax = 11.7809 vlimit exceeded for step 8878; vmax = 17.4435 vlimit exceeded for step 8881; vmax = 10.2083 vlimit exceeded for step 8884; vmax = 11.5623 vlimit exceeded for step 8887; vmax = 11.5244 vlimit exceeded for step 8888; vmax = 13.1118 vlimit exceeded for step 8889; vmax = 69.7721 vlimit exceeded for step 8890; vmax = 29.1844 vlimit exceeded for step 8891; vmax = 14.6126 vlimit exceeded for step 8892; vmax = 16.7473 vlimit exceeded for step 8893; vmax = 29.0600 vlimit exceeded for step 8894; vmax = 18.3592 vlimit exceeded for step 8895; vmax = 67.8225 vlimit exceeded for step 8896; vmax = 12.2801 vlimit exceeded for step 8928; vmax = 11.3185 vlimit exceeded for step 8929; vmax = 15.3477 vlimit exceeded for step 8930; vmax = 21.3691 vlimit exceeded for step 8931; vmax = 44.3300 vlimit exceeded for step 8932; vmax = 95.5059 vlimit exceeded for step 8934; vmax = 11.9068 vlimit exceeded for step 8935; vmax = 30.5035 vlimit exceeded for step 8936; vmax = 23.1382 vlimit exceeded for step 8937; vmax = 18.0354 vlimit exceeded for step 8938; vmax = 13.1902 NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 301.42 PRESS = -430.0 Etot = -1002.9544 EKtot = 419.8854 EPtot = -1422.8398 BOND = 0.0000 ANGLE = 223.2591 DIHED = 40.7789 1-4 NB = 29.7871 1-4 EEL = -1443.2663 VDWAALS = -581.3854 EELEC = 307.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 116.1629 VIRIAL = 251.0205 VOLUME = 14526.6849 Density = 1.2860 Ewald error estimate: 0.5775E-04 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 306.98 PRESS = 128.6 Etot = -1012.4252 EKtot = 427.6354 EPtot = -1440.0606 BOND = 0.0000 ANGLE = 232.2618 DIHED = 36.4035 1-4 NB = 32.9391 1-4 EEL = -1446.4744 VDWAALS = -603.1707 EELEC = 307.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 98.4022 VIRIAL = 59.4310 VOLUME = 14036.2414 Density = 1.3309 Ewald error estimate: 0.1909E-03 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 299.30 PRESS = 28.0 Etot = -1010.5049 EKtot = 416.9288 EPtot = -1427.4337 BOND = 0.0000 ANGLE = 229.3309 DIHED = 33.9805 1-4 NB = 34.2282 1-4 EEL = -1434.3473 VDWAALS = -594.2566 EELEC = 303.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 107.5117 VIRIAL = 98.9433 VOLUME = 14178.3619 Density = 1.3176 Ewald error estimate: 0.8454E-03 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 290.83 PRESS = -223.8 Etot = -1070.8160 EKtot = 405.1339 EPtot = -1475.9499 BOND = 0.0000 ANGLE = 219.8145 DIHED = 39.3621 1-4 NB = 34.2641 1-4 EEL = -1456.2305 VDWAALS = -617.5198 EELEC = 304.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.4798 VIRIAL = 167.9723 VOLUME = 13760.3723 Density = 1.3576 Ewald error estimate: 0.8040E-03 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 285.35 PRESS = -315.2 Etot = -1037.4967 EKtot = 397.4938 EPtot = -1434.9905 BOND = 0.0000 ANGLE = 248.1622 DIHED = 35.3012 1-4 NB = 31.8718 1-4 EEL = -1447.4422 VDWAALS = -607.7905 EELEC = 304.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 95.4878 VIRIAL = 191.6406 VOLUME = 14126.4956 Density = 1.3224 Ewald error estimate: 0.3144E-03 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 307.51 PRESS = -31.4 Etot = -1021.0256 EKtot = 428.3718 EPtot = -1449.3974 BOND = 0.0000 ANGLE = 204.1372 DIHED = 34.5700 1-4 NB = 34.9184 1-4 EEL = -1432.4213 VDWAALS = -599.2826 EELEC = 308.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.6989 VIRIAL = 111.2438 VOLUME = 14079.4685 Density = 1.3268 Ewald error estimate: 0.1003E-03 ------------------------------------------------------------------------------ vlimit exceeded for step 20038; vmax = 10.1197 vlimit exceeded for step 20039; vmax = 12.9425 vlimit exceeded for step 20040; vmax = 22.2365 vlimit exceeded for step 20041; vmax = 43.1715 vlimit exceeded for step 20043; vmax = 31.3104 vlimit exceeded for step 20044; vmax = 17.1152 vlimit exceeded for step 20045; vmax = 48.8513 vlimit exceeded for step 20046; vmax = 24.5620 vlimit exceeded for step 20047; vmax = 43.0975 vlimit exceeded for step 20048; vmax = 16.6676 vlimit exceeded for step 20059; vmax = 11.6831 vlimit exceeded for step 20060; vmax = 15.7024 vlimit exceeded for step 20061; vmax = 20.5415 vlimit exceeded for step 20062; vmax = 39.7234 vlimit exceeded for step 20064; vmax = 42.7640 vlimit exceeded for step 20065; vmax = 34.5620 vlimit exceeded for step 20066; vmax = 64.9153 vlimit exceeded for step 20074; vmax = 10.2657 vlimit exceeded for step 20080; vmax = 10.0629 vlimit exceeded for step 20100; vmax = 10.0812 vlimit exceeded for step 20101; vmax = 10.3948 vlimit exceeded for step 20298; vmax = 16.5163 vlimit exceeded for step 20299; vmax = 54.8693 vlimit exceeded for step 20300; vmax = 323.2192 vlimit exceeded for step 20301; vmax = 10.3303 vlimit exceeded for step 20302; vmax = 10.7195 vlimit exceeded for step 20303; vmax = 11.6614 vlimit exceeded for step 20304; vmax = 11.2335 vlimit exceeded for step 20326; vmax = 12.1332 vlimit exceeded for step 20327; vmax = 11.0535 vlimit exceeded for step 20331; vmax = 10.4336 vlimit exceeded for step 20332; vmax = 10.1193 vlimit exceeded for step 20333; vmax = 12.1748 vlimit exceeded for step 20334; vmax = 12.1133 vlimit exceeded for step 20335; vmax = 12.7628 vlimit exceeded for step 20336; vmax = 11.8917 vlimit exceeded for step 20341; vmax = 18.6283 vlimit exceeded for step 20342; vmax = 10.7743 vlimit exceeded for step 20344; vmax = 15.1692 vlimit exceeded for step 20345; vmax = 12.1560 vlimit exceeded for step 20346; vmax = 28.8586 vlimit exceeded for step 20355; vmax = 11.5769 vlimit exceeded for step 20356; vmax = 20.0186 vlimit exceeded for step 20357; vmax = 75.7309 vlimit exceeded for step 20361; vmax = 10.5701 NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 297.21 PRESS = -158.0 Etot = -1010.4744 EKtot = 414.0217 EPtot = -1424.4961 BOND = 0.0000 ANGLE = 236.4271 DIHED = 31.7611 1-4 NB = 30.0887 1-4 EEL = -1428.4002 VDWAALS = -594.2097 EELEC = 299.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.4630 VIRIAL = 150.1027 VOLUME = 14259.8796 Density = 1.3100 Ewald error estimate: 0.2423E-03 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 290.26 PRESS = 371.1 Etot = -1027.1682 EKtot = 404.3365 EPtot = -1431.5047 BOND = 0.0000 ANGLE = 219.0356 DIHED = 38.2895 1-4 NB = 32.2723 1-4 EEL = -1440.5056 VDWAALS = -583.8696 EELEC = 303.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 97.5769 VIRIAL = -15.4014 VOLUME = 14099.9902 Density = 1.3249 Ewald error estimate: 0.2040E-03 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 301.74 PRESS = -293.6 Etot = -1030.7628 EKtot = 420.3355 EPtot = -1451.0983 BOND = 0.0000 ANGLE = 227.2758 DIHED = 36.1321 1-4 NB = 32.7149 1-4 EEL = -1443.0252 VDWAALS = -609.9206 EELEC = 305.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 111.0631 VIRIAL = 199.8033 VOLUME = 13998.9928 Density = 1.3344 Ewald error estimate: 0.1082E-02 ------------------------------------------------------------------------------ vlimit exceeded for step 26187; vmax = 11.3532 vlimit exceeded for step 26188; vmax = 15.8273 vlimit exceeded for step 26189; vmax = 23.9992 vlimit exceeded for step 26190; vmax = 86.3382 vlimit exceeded for step 26191; vmax = 31.2358 vlimit exceeded for step 26192; vmax = 16.2290 vlimit exceeded for step 26193; vmax = 10.2838 vlimit exceeded for step 26197; vmax = 11.1510 vlimit exceeded for step 26198; vmax = 12.9715 vlimit exceeded for step 26199; vmax = 29.3825 vlimit exceeded for step 26203; vmax = 13.9722 vlimit exceeded for step 26204; vmax = 17.1598 vlimit exceeded for step 26205; vmax = 36.8492 vlimit exceeded for step 26206; vmax = 61.4571 vlimit exceeded for step 26214; vmax = 12.9218 vlimit exceeded for step 26228; vmax = 14.8186 vlimit exceeded for step 26230; vmax = 31.4394 vlimit exceeded for step 26231; vmax = 13.5545 vlimit exceeded for step 26232; vmax = 31.7769 vlimit exceeded for step 26233; vmax = 39.1466 vlimit exceeded for step 26234; vmax = 20.5175 vlimit exceeded for step 26235; vmax = 154.6309 vlimit exceeded for step 26237; vmax = 13.0507 vlimit exceeded for step 26238; vmax = 11.8579 vlimit exceeded for step 26241; vmax = 11.6690 vlimit exceeded for step 26242; vmax = 10.0853 vlimit exceeded for step 26244; vmax = 10.3571 vlimit exceeded for step 26245; vmax = 11.5793 vlimit exceeded for step 26246; vmax = 10.7129 vlimit exceeded for step 26251; vmax = 10.6379 vlimit exceeded for step 26253; vmax = 16.6289 vlimit exceeded for step 26256; vmax = 10.8102 vlimit exceeded for step 26257; vmax = 20.7191 vlimit exceeded for step 26258; vmax = 23.6514 vlimit exceeded for step 26259; vmax = 34.4927 vlimit exceeded for step 26260; vmax = 68.3820 vlimit exceeded for step 26270; vmax = 10.1564 vlimit exceeded for step 26276; vmax = 10.4445 vlimit exceeded for step 26277; vmax = 11.6033 vlimit exceeded for step 26283; vmax = 10.6306 vlimit exceeded for step 26284; vmax = 11.9470 vlimit exceeded for step 26286; vmax = 10.5169 vlimit exceeded for step 26293; vmax = 10.6304 vlimit exceeded for step 26294; vmax = 11.0683 vlimit exceeded for step 26295; vmax = 13.7290 vlimit exceeded for step 26313; vmax = 10.7180 vlimit exceeded for step 26314; vmax = 12.0042 vlimit exceeded for step 26315; vmax = 83.6844 vlimit exceeded for step 26320; vmax = 18.7384 vlimit exceeded for step 26321; vmax = 41.5337 NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 300.02 PRESS = -292.5 Etot = -1012.4748 EKtot = 417.9392 EPtot = -1430.4140 BOND = 0.0000 ANGLE = 210.7446 DIHED = 34.2523 1-4 NB = 32.2577 1-4 EEL = -1423.8487 VDWAALS = -588.9985 EELEC = 305.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 106.6147 VIRIAL = 196.8741 VOLUME = 14292.3271 Density = 1.3071 Ewald error estimate: 0.5463E-03 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 290.10 PRESS = 68.8 Etot = -1019.0364 EKtot = 404.1202 EPtot = -1423.1566 BOND = 0.0000 ANGLE = 216.3182 DIHED = 30.8150 1-4 NB = 32.9047 1-4 EEL = -1421.1889 VDWAALS = -576.6506 EELEC = 294.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 107.3728 VIRIAL = 86.1636 VOLUME = 14285.7084 Density = 1.3077 Ewald error estimate: 0.8052E-03 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 277.17 PRESS = -137.6 Etot = -1031.1701 EKtot = 386.0975 EPtot = -1417.2677 BOND = 0.0000 ANGLE = 224.4870 DIHED = 42.1231 1-4 NB = 34.6389 1-4 EEL = -1429.0568 VDWAALS = -596.7460 EELEC = 307.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 96.3007 VIRIAL = 138.3711 VOLUME = 14157.0328 Density = 1.3195 Ewald error estimate: 0.9342E-03 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 307.13 PRESS = -153.3 Etot = -1000.6564 EKtot = 427.8430 EPtot = -1428.4994 BOND = 0.0000 ANGLE = 216.1756 DIHED = 33.3989 1-4 NB = 31.6792 1-4 EEL = -1418.3088 VDWAALS = -592.7079 EELEC = 301.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 116.3371 VIRIAL = 163.1584 VOLUME = 14149.8740 Density = 1.3202 Ewald error estimate: 0.1601E-03 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 292.73 PRESS = 221.4 Etot = -1009.0347 EKtot = 407.7769 EPtot = -1416.8116 BOND = 0.0000 ANGLE = 235.3479 DIHED = 32.2774 1-4 NB = 34.5070 1-4 EEL = -1422.9063 VDWAALS = -589.0339 EELEC = 292.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 94.0068 VIRIAL = 26.5701 VOLUME = 14106.0697 Density = 1.3243 Ewald error estimate: 0.2421E-03 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 297.86 PRESS = 147.9 Etot = -994.5611 EKtot = 414.9306 EPtot = -1409.4918 BOND = 0.0000 ANGLE = 229.2631 DIHED = 28.7005 1-4 NB = 33.6340 1-4 EEL = -1425.0265 VDWAALS = -586.1853 EELEC = 310.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 111.7854 VIRIAL = 66.7898 VOLUME = 14088.9249 Density = 1.3259 Ewald error estimate: 0.1353E-02 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 294.71 PRESS = -432.6 Etot = -1030.9563 EKtot = 410.5440 EPtot = -1441.5003 BOND = 0.0000 ANGLE = 215.8625 DIHED = 30.5530 1-4 NB = 31.0250 1-4 EEL = -1413.6254 VDWAALS = -601.0233 EELEC = 295.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 103.7187 VIRIAL = 236.3886 VOLUME = 14203.4207 Density = 1.3152 Ewald error estimate: 0.5384E-03 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 302.80 PRESS = -440.8 Etot = -1005.3450 EKtot = 421.8017 EPtot = -1427.1467 BOND = 0.0000 ANGLE = 232.4970 DIHED = 34.7208 1-4 NB = 32.7405 1-4 EEL = -1422.9236 VDWAALS = -600.2843 EELEC = 296.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 98.1210 VIRIAL = 233.8903 VOLUME = 14265.1302 Density = 1.3095 Ewald error estimate: 0.3216E-03 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 307.86 PRESS = -85.0 Etot = -990.5665 EKtot = 428.8542 EPtot = -1419.4207 BOND = 0.0000 ANGLE = 204.3711 DIHED = 36.5932 1-4 NB = 31.3149 1-4 EEL = -1403.6259 VDWAALS = -587.9612 EELEC = 299.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 99.9190 VIRIAL = 126.0678 VOLUME = 14253.9198 Density = 1.3106 Ewald error estimate: 0.4593E-03 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 287.33 PRESS = -151.2 Etot = -1063.3823 EKtot = 400.2508 EPtot = -1463.6331 BOND = 0.0000 ANGLE = 214.3072 DIHED = 31.2038 1-4 NB = 32.3315 1-4 EEL = -1426.3462 VDWAALS = -605.0969 EELEC = 289.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 113.9807 VIRIAL = 160.1348 VOLUME = 14137.4199 Density = 1.3214 Ewald error estimate: 0.7752E-03 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 324.73 PRESS = -375.9 Etot = -985.0004 EKtot = 452.3531 EPtot = -1437.3534 BOND = 0.0000 ANGLE = 224.9772 DIHED = 28.4326 1-4 NB = 34.5397 1-4 EEL = -1440.9311 VDWAALS = -600.6031 EELEC = 316.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 120.8757 VIRIAL = 235.6182 VOLUME = 14138.9390 Density = 1.3212 Ewald error estimate: 0.4318E-03 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 298.07 PRESS = 10.6 Etot = -1025.1247 EKtot = 415.2240 EPtot = -1440.3487 BOND = 0.0000 ANGLE = 225.7524 DIHED = 27.9703 1-4 NB = 31.8970 1-4 EEL = -1423.7152 VDWAALS = -598.7284 EELEC = 296.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 103.7258 VIRIAL = 100.5188 VOLUME = 14041.0605 Density = 1.3304 Ewald error estimate: 0.8046E-03 ------------------------------------------------------------------------------ NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 288.16 PRESS = 84.5 Etot = -1055.6632 EKtot = 401.4141 EPtot = -1457.0774 BOND = 0.0000 ANGLE = 195.8109 DIHED = 27.5510 1-4 NB = 32.3601 1-4 EEL = -1400.7105 VDWAALS = -599.7263 EELEC = 287.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 107.5117 VIRIAL = 81.9842 VOLUME = 13990.0868 Density = 1.3353 Ewald error estimate: 0.5663E-03 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 271.97 PRESS = -191.5 Etot = -1052.0658 EKtot = 378.8622 EPtot = -1430.9280 BOND = 0.0000 ANGLE = 253.0329 DIHED = 37.4999 1-4 NB = 33.4504 1-4 EEL = -1448.1216 VDWAALS = -622.1060 EELEC = 315.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.5641 VIRIAL = 158.4409 VOLUME = 13758.8499 Density = 1.3577 Ewald error estimate: 0.8504E-03 ------------------------------------------------------------------------------ NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 309.71 PRESS = -254.5 Etot = -1016.4580 EKtot = 431.4330 EPtot = -1447.8910 BOND = 0.0000 ANGLE = 211.6688 DIHED = 31.7922 1-4 NB = 31.9687 1-4 EEL = -1402.7580 VDWAALS = -610.6685 EELEC = 290.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 108.3702 VIRIAL = 184.9348 VOLUME = 13932.6975 Density = 1.3408 Ewald error estimate: 0.9340E-03 ------------------------------------------------------------------------------ NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 304.76 PRESS = -164.7 Etot = -1016.3042 EKtot = 424.5330 EPtot = -1440.8372 BOND = 0.0000 ANGLE = 213.9139 DIHED = 39.5903 1-4 NB = 32.0896 1-4 EEL = -1418.8896 VDWAALS = -607.1833 EELEC = 299.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 109.9803 VIRIAL = 159.7374 VOLUME = 13996.0076 Density = 1.3347 Ewald error estimate: 0.3695E-05 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 290.56 PRESS = 257.5 Etot = -1016.5701 EKtot = 404.7567 EPtot = -1421.3269 BOND = 0.0000 ANGLE = 217.5337 DIHED = 41.1719 1-4 NB = 33.0315 1-4 EEL = -1434.6584 VDWAALS = -595.8262 EELEC = 317.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 103.7766 VIRIAL = 25.4720 VOLUME = 14084.5425 Density = 1.3263 Ewald error estimate: 0.3355E-03 ------------------------------------------------------------------------------ NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 294.61 PRESS = 166.1 Etot = -1018.6624 EKtot = 410.4027 EPtot = -1429.0651 BOND = 0.0000 ANGLE = 205.5593 DIHED = 31.6908 1-4 NB = 34.3782 1-4 EEL = -1430.2284 VDWAALS = -586.3847 EELEC = 315.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 116.4108 VIRIAL = 65.1383 VOLUME = 14295.8287 Density = 1.3067 Ewald error estimate: 0.3413E-03 ------------------------------------------------------------------------------ NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 299.35 PRESS = 458.2 Etot = -1007.8934 EKtot = 417.0043 EPtot = -1424.8977 BOND = 0.0000 ANGLE = 207.3440 DIHED = 29.8410 1-4 NB = 33.5370 1-4 EEL = -1418.9548 VDWAALS = -579.3771 EELEC = 302.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 118.3930 VIRIAL = -22.2259 VOLUME = 14215.0943 Density = 1.3142 Ewald error estimate: 0.2965E-03 ------------------------------------------------------------------------------ NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 288.68 PRESS = 253.7 Etot = -1014.9820 EKtot = 402.1399 EPtot = -1417.1219 BOND = 0.0000 ANGLE = 222.5719 DIHED = 35.1903 1-4 NB = 32.5311 1-4 EEL = -1423.2097 VDWAALS = -586.4076 EELEC = 302.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 103.7769 VIRIAL = 26.4717 VOLUME = 14111.8365 Density = 1.3238 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 322.62 PRESS = -260.6 Etot = -992.1733 EKtot = 449.4234 EPtot = -1441.5968 BOND = 0.0000 ANGLE = 216.2991 DIHED = 31.2697 1-4 NB = 34.6130 1-4 EEL = -1424.0708 VDWAALS = -599.9370 EELEC = 300.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 124.2660 VIRIAL = 203.9678 VOLUME = 14165.2861 Density = 1.3188 Ewald error estimate: 0.7518E-04 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 302.42 PRESS = 230.8 Etot = -978.2763 EKtot = 421.2769 EPtot = -1399.5532 BOND = 0.0000 ANGLE = 246.9063 DIHED = 32.1711 1-4 NB = 30.5035 1-4 EEL = -1416.7105 VDWAALS = -589.6536 EELEC = 297.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 109.1845 VIRIAL = 38.4535 VOLUME = 14194.8194 Density = 1.3160 Ewald error estimate: 0.2744E-03 ------------------------------------------------------------------------------ NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 302.96 PRESS = -294.6 Etot = -1046.2344 EKtot = 422.0332 EPtot = -1468.2675 BOND = 0.0000 ANGLE = 196.2235 DIHED = 33.9369 1-4 NB = 32.6795 1-4 EEL = -1423.5831 VDWAALS = -610.4961 EELEC = 302.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 102.3084 VIRIAL = 191.5121 VOLUME = 14022.5788 Density = 1.3322 Ewald error estimate: 0.3068E-03 ------------------------------------------------------------------------------ NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 308.14 PRESS = 364.0 Etot = -986.4375 EKtot = 429.2449 EPtot = -1415.6823 BOND = 0.0000 ANGLE = 225.1162 DIHED = 36.4933 1-4 NB = 36.2464 1-4 EEL = -1427.4026 VDWAALS = -588.2840 EELEC = 302.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 107.7824 VIRIAL = -3.4587 VOLUME = 14154.7808 Density = 1.3198 Ewald error estimate: 0.1791E-03 ------------------------------------------------------------------------------ NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 273.43 PRESS = 24.5 Etot = -1035.1184 EKtot = 380.8965 EPtot = -1416.0149 BOND = 0.0000 ANGLE = 215.7142 DIHED = 41.1456 1-4 NB = 32.1426 1-4 EEL = -1422.5466 VDWAALS = -589.6715 EELEC = 307.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 93.9879 VIRIAL = 86.4258 VOLUME = 14271.6904 Density = 1.3089 Ewald error estimate: 0.3678E-03 ------------------------------------------------------------------------------ NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 285.86 PRESS = -27.5 Etot = -1017.6424 EKtot = 398.2110 EPtot = -1415.8533 BOND = 0.0000 ANGLE = 208.8960 DIHED = 33.1511 1-4 NB = 30.3896 1-4 EEL = -1399.4783 VDWAALS = -581.6501 EELEC = 292.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 106.7657 VIRIAL = 115.2412 VOLUME = 14290.0426 Density = 1.3073 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 292.87 PRESS = 210.9 Etot = -1015.1899 EKtot = 407.9744 EPtot = -1423.1642 BOND = 0.0000 ANGLE = 218.1106 DIHED = 29.7496 1-4 NB = 32.9942 1-4 EEL = -1408.5194 VDWAALS = -594.7259 EELEC = 299.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 106.9692 VIRIAL = 42.7406 VOLUME = 14106.6168 Density = 1.3243 Ewald error estimate: 0.1472E-03 ------------------------------------------------------------------------------ NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 284.07 PRESS = 40.7 Etot = -1041.3702 EKtot = 395.7220 EPtot = -1437.0922 BOND = 0.0000 ANGLE = 213.5048 DIHED = 29.3575 1-4 NB = 34.7661 1-4 EEL = -1422.0307 VDWAALS = -587.1569 EELEC = 294.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 117.9106 VIRIAL = 105.4502 VOLUME = 14182.2922 Density = 1.3172 Ewald error estimate: 0.9204E-03 ------------------------------------------------------------------------------ NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 292.13 PRESS = -105.5 Etot = -1039.0011 EKtot = 406.9493 EPtot = -1445.9504 BOND = 0.0000 ANGLE = 210.0220 DIHED = 29.3830 1-4 NB = 33.1540 1-4 EEL = -1415.8978 VDWAALS = -604.4181 EELEC = 301.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.3555 VIRIAL = 133.2612 VOLUME = 14005.7128 Density = 1.3338 Ewald error estimate: 0.6547E-03 ------------------------------------------------------------------------------ NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 279.47 PRESS = -33.0 Etot = -1039.4450 EKtot = 389.3042 EPtot = -1428.7493 BOND = 0.0000 ANGLE = 207.1007 DIHED = 32.6357 1-4 NB = 32.1068 1-4 EEL = -1414.9874 VDWAALS = -590.2089 EELEC = 304.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 97.7695 VIRIAL = 107.9742 VOLUME = 14307.0637 Density = 1.3057 Ewald error estimate: 0.2220E-03 ------------------------------------------------------------------------------ NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 306.03 PRESS = 180.4 Etot = -1000.5334 EKtot = 426.3043 EPtot = -1426.8377 BOND = 0.0000 ANGLE = 222.8484 DIHED = 36.6152 1-4 NB = 33.5266 1-4 EEL = -1432.3287 VDWAALS = -598.2124 EELEC = 310.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 117.7144 VIRIAL = 63.2508 VOLUME = 13986.4659 Density = 1.3356 Ewald error estimate: 0.8800E-03 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 294.65 PRESS = -66.4 Etot = -986.9015 EKtot = 410.4538 EPtot = -1397.3552 BOND = 0.0000 ANGLE = 235.0531 DIHED = 37.2174 1-4 NB = 33.7242 1-4 EEL = -1421.2171 VDWAALS = -595.2402 EELEC = 313.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 110.6171 VIRIAL = 131.0012 VOLUME = 14207.7422 Density = 1.3148 Ewald error estimate: 0.1052E-02 ------------------------------------------------------------------------------ NSTEP = 92000 TIME(PS) = 184.000 TEMP(K) = 302.67 PRESS = 191.3 Etot = -996.3533 EKtot = 421.6206 EPtot = -1417.9739 BOND = 0.0000 ANGLE = 210.4829 DIHED = 36.9773 1-4 NB = 33.0931 1-4 EEL = -1421.3811 VDWAALS = -588.6583 EELEC = 311.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 113.5583 VIRIAL = 54.6625 VOLUME = 14262.1353 Density = 1.3098 Ewald error estimate: 0.1919E-03 ------------------------------------------------------------------------------ NSTEP = 94000 TIME(PS) = 188.000 TEMP(K) = 298.11 PRESS = -25.9 Etot = -1014.6781 EKtot = 415.2748 EPtot = -1429.9528 BOND = 0.0000 ANGLE = 221.8319 DIHED = 36.9471 1-4 NB = 32.4804 1-4 EEL = -1426.7538 VDWAALS = -583.4870 EELEC = 289.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 98.6271 VIRIAL = 106.6094 VOLUME = 14248.2447 Density = 1.3111 Ewald error estimate: 0.5540E-03 ------------------------------------------------------------------------------ NSTEP = 96000 TIME(PS) = 192.000 TEMP(K) = 317.43 PRESS = 170.3 Etot = -1001.7193 EKtot = 442.1885 EPtot = -1443.9078 BOND = 0.0000 ANGLE = 208.0387 DIHED = 32.9085 1-4 NB = 35.8752 1-4 EEL = -1432.1796 VDWAALS = -589.9233 EELEC = 301.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 114.7779 VIRIAL = 63.1006 VOLUME = 14054.5337 Density = 1.3292 Ewald error estimate: 0.4485E-03 ------------------------------------------------------------------------------ NSTEP = 98000 TIME(PS) = 196.000 TEMP(K) = 280.72 PRESS = 369.1 Etot = -1015.7365 EKtot = 391.0437 EPtot = -1406.7802 BOND = 0.0000 ANGLE = 224.0566 DIHED = 30.0244 1-4 NB = 32.6517 1-4 EEL = -1411.8476 VDWAALS = -582.1072 EELEC = 300.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 101.6721 VIRIAL = -11.0783 VOLUME = 14149.0915 Density = 1.3203 Ewald error estimate: 0.6173E-03 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 312.08 PRESS = 30.1 Etot = -959.9508 EKtot = 434.7324 EPtot = -1394.6832 BOND = 0.0000 ANGLE = 235.3995 DIHED = 32.8131 1-4 NB = 33.4710 1-4 EEL = -1414.9260 VDWAALS = -581.7485 EELEC = 300.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 114.0028 VIRIAL = 104.7565 VOLUME = 14225.8324 Density = 1.3132 Ewald error estimate: 0.4290E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100000 S T E P S NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 300.74 PRESS = -37.9 Etot = -1000.7018 EKtot = 418.9402 EPtot = -1419.6420 BOND = 0.0000 ANGLE = 220.1136 DIHED = 35.8202 1-4 NB = 32.9512 1-4 EEL = -1426.2246 VDWAALS = -585.5235 EELEC = 303.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 108.6959 VIRIAL = 122.6590 VOLUME = 14406.2743 Density = 1.3016 Ewald error estimate: 0.4052E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 33.75 PRESS = 326.4 Etot = 83.6026 EKtot = 47.0112 EPtot = 50.3994 BOND = 0.0000 ANGLE = 22.7209 DIHED = 11.1992 1-4 NB = 4.8765 1-4 EEL = 16.7652 VDWAALS = 33.7912 EELEC = 9.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 10.1914 VIRIAL = 103.4365 VOLUME = 986.7874 Density = 0.0709 Ewald error estimate: 0.3098E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 20.53 (97.94% of List ) | Other 0.43 ( 2.06% of List ) | List time 20.97 ( 2.98% of Nonbo) | Short_ene time 356.20 (98.46% of Direc) | Other 5.56 ( 1.54% of Direc) | Direct Ewald time 361.76 (53.02% of Ewald) | Adjust Ewald time 16.07 ( 2.36% of Ewald) | Self Ewald time 0.12 ( 0.02% of Ewald) | Fill Bspline coeffs 7.27 ( 2.40% of Recip) | Fill charge grid 21.75 ( 7.19% of Recip) | Scalar sum 91.54 (30.25% of Recip) | Grad sum 39.46 (13.04% of Recip) | FFT time 142.51 (47.09% of Recip) | Other 0.10 ( 0.03% of Recip) | Recip Ewald time 302.63 (44.35% of Ewald) | Force Adjust 1.08 ( 0.16% of Ewald) | Virial junk 0.43 ( 0.06% of Ewald) | Start sycnronization 0.04 ( 0.01% of Ewald) | Other 0.23 ( 0.03% of Ewald) | Ewald time 682.37 (97.00% of Nonbo) | Other 0.14 ( 0.02% of Nonbo) | Nonbond force 703.50 (97.96% of Force) | Bond/Angle/Dihedral 14.37 ( 2.00% of Force) | Other 0.30 ( 0.04% of Force) | Force time 718.17 (91.97% of Runmd) | Shake time 27.33 ( 3.50% of Runmd) | Verlet update time 34.27 ( 4.39% of Runmd) | Ekcmr time 0.80 ( 0.10% of Runmd) | Other 0.33 ( 0.04% of Runmd) | Runmd Time 780.91 (100.0% of Total) | Total time 780.92 (100.0% of ALL ) | Highest rstack allocated: 63292 | Highest istack allocated: 642 | Job began at 15:01:35.077 on 12/10/2009 | Setup done at 15:01:35.086 on 12/10/2009 | Run done at 15:14:35.993 on 12/10/2009 | wallclock() was called 4609000 times