------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 05/16/2006 at 06:16:43 [-O]verwriting output File Assignments: | MDIN: sl_md9.in | MDOUT: sl_md25.out |INPCRD: sl_md24.rst | PARM: sl.prmtop |RESTRT: sl_md25.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: sl_md25.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: ade bulge: 200ps MD (production run in NVE- microcanonical ensemble) &cntrl imin = 0, irest = 1, ntx = 5, ntb = 1, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 0, nstlim = 100000, dt = 0.002, ntpr = 500, ntwx = 500, ntwr = 1000, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 21.335 | New format PARM file being parsed. | Version = 1.000 Date = 04/20/06 Time = 11:33:25 NATOM = 10939 NTYPES = 17 NBONH = 10566 MBONA = 399 NTHETH = 427 MTHETA = 619 NPHIH = 934 MPHIA = 1133 NHPARM = 0 NPARM = 0 NNB = 16894 NRES = 3491 NBONA = 399 NTHETA = 619 NPHIA = 1133 NUMBND = 37 NUMANG = 72 NPTRA = 39 NATYP = 27 NPHB = 1 IFBOX = 2 NMXRS = 35 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 833418 | Hollerith 69127 | Integer 582765 | Max Pairs 1575216 | Max Rstack 417646 | Max Istack 54695 | Total 18687 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 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 = 52.259 Box Y = 52.259 Box Z = 52.259 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 54 NFFT2 = 54 NFFT3 = 54 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 3600.000 ps Number of triangulated 3-point waters found: 3459 | Atom division among processors: | 0 2734 5470 8203 10939 | Running AMBER/MPI version on 4 nodes Sum of charges from parm topology file = -0.00000001 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 1006758 | TOTAL SIZE OF NONBOND LIST = 3924228 NSTEP = 500 TIME(PS) = 3601.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -31798.4716 EKtot = 6584.4718 EPtot = -38382.9434 BOND = 137.2949 ANGLE = 304.1928 DIHED = 419.0761 1-4 NB = 159.3338 1-4 EEL = -2175.2290 VDWAALS = 4577.8830 EELEC = -41805.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 3602.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -31798.9414 EKtot = 6689.7077 EPtot = -38488.6491 BOND = 136.1812 ANGLE = 292.1946 DIHED = 436.6844 1-4 NB = 160.4039 1-4 EEL = -2186.5396 VDWAALS = 4509.4579 EELEC = -41837.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 3603.000 TEMP(K) = 298.05 PRESS = 0.0 Etot = -31799.8370 EKtot = 6588.5666 EPtot = -38388.4036 BOND = 146.2971 ANGLE = 280.8464 DIHED = 419.7824 1-4 NB = 151.3027 1-4 EEL = -2182.8558 VDWAALS = 4612.9103 EELEC = -41816.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 3604.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -31800.0316 EKtot = 6670.2708 EPtot = -38470.3025 BOND = 151.2961 ANGLE = 269.4798 DIHED = 428.6532 1-4 NB = 154.8194 1-4 EEL = -2171.6786 VDWAALS = 4716.9890 EELEC = -42019.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 3605.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -31799.7337 EKtot = 6698.8357 EPtot = -38498.5694 BOND = 139.8559 ANGLE = 264.6054 DIHED = 444.6866 1-4 NB = 158.4375 1-4 EEL = -2176.4513 VDWAALS = 4628.8698 EELEC = -41958.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 3606.000 TEMP(K) = 298.59 PRESS = 0.0 Etot = -31799.6158 EKtot = 6600.5880 EPtot = -38400.2038 BOND = 141.4940 ANGLE = 264.3426 DIHED = 414.2996 1-4 NB = 157.1865 1-4 EEL = -2173.5767 VDWAALS = 4786.8062 EELEC = -41990.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9980E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 3607.000 TEMP(K) = 298.71 PRESS = 0.0 Etot = -31799.7155 EKtot = 6603.2329 EPtot = -38402.9484 BOND = 169.7632 ANGLE = 297.9680 DIHED = 414.2452 1-4 NB = 154.7328 1-4 EEL = -2214.4989 VDWAALS = 4760.6376 EELEC = -41985.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 3608.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -31800.2979 EKtot = 6663.4487 EPtot = -38463.7467 BOND = 144.4969 ANGLE = 248.9684 DIHED = 429.2930 1-4 NB = 155.7768 1-4 EEL = -2162.1656 VDWAALS = 4613.3823 EELEC = -41893.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 3609.000 TEMP(K) = 299.49 PRESS = 0.0 Etot = -31799.0497 EKtot = 6620.3573 EPtot = -38419.4069 BOND = 148.3862 ANGLE = 285.5312 DIHED = 427.2246 1-4 NB = 161.6638 1-4 EEL = -2183.2759 VDWAALS = 4533.1319 EELEC = -41792.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 3610.000 TEMP(K) = 298.60 PRESS = 0.0 Etot = -31800.9053 EKtot = 6600.7172 EPtot = -38401.6224 BOND = 138.8528 ANGLE = 284.5356 DIHED = 427.3271 1-4 NB = 157.5914 1-4 EEL = -2189.9066 VDWAALS = 4527.5235 EELEC = -41747.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 3611.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -31799.9065 EKtot = 6632.4473 EPtot = -38432.3537 BOND = 159.2834 ANGLE = 279.3977 DIHED = 435.8590 1-4 NB = 148.8506 1-4 EEL = -2223.9181 VDWAALS = 4718.9471 EELEC = -41950.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 3612.000 TEMP(K) = 297.87 PRESS = 0.0 Etot = -31800.4651 EKtot = 6584.4698 EPtot = -38384.9349 BOND = 135.3927 ANGLE = 280.5091 DIHED = 428.9988 1-4 NB = 151.4821 1-4 EEL = -2188.0848 VDWAALS = 4706.2098 EELEC = -41899.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-03 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 3613.000 TEMP(K) = 298.61 PRESS = 0.0 Etot = -31798.8430 EKtot = 6600.9759 EPtot = -38399.8189 BOND = 126.5319 ANGLE = 282.0280 DIHED = 421.1197 1-4 NB = 157.0756 1-4 EEL = -2171.1677 VDWAALS = 4688.0417 EELEC = -41903.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 3614.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -31799.1171 EKtot = 6659.7529 EPtot = -38458.8700 BOND = 149.3732 ANGLE = 294.6534 DIHED = 419.5851 1-4 NB = 155.1901 1-4 EEL = -2210.8441 VDWAALS = 4569.2139 EELEC = -41836.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-03 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 3615.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -31798.8715 EKtot = 6629.2227 EPtot = -38428.0942 BOND = 153.5692 ANGLE = 312.9612 DIHED = 425.5686 1-4 NB = 155.9312 1-4 EEL = -2193.1008 VDWAALS = 4576.1496 EELEC = -41859.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 3616.000 TEMP(K) = 296.52 PRESS = 0.0 Etot = -31798.0898 EKtot = 6554.7811 EPtot = -38352.8709 BOND = 156.5441 ANGLE = 295.3235 DIHED = 411.2711 1-4 NB = 153.4134 1-4 EEL = -2168.9707 VDWAALS = 4655.0977 EELEC = -41855.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-03 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 3617.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -31799.3984 EKtot = 6661.9440 EPtot = -38461.3424 BOND = 152.9641 ANGLE = 294.0038 DIHED = 415.3871 1-4 NB = 164.8063 1-4 EEL = -2153.4495 VDWAALS = 4540.8958 EELEC = -41875.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 3618.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -31799.7713 EKtot = 6655.9916 EPtot = -38455.7628 BOND = 138.5294 ANGLE = 293.6057 DIHED = 413.6041 1-4 NB = 153.1205 1-4 EEL = -2166.4954 VDWAALS = 4603.3544 EELEC = -41891.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3461E-04 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 3619.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -31798.4734 EKtot = 6680.7169 EPtot = -38479.1904 BOND = 141.5522 ANGLE = 306.5751 DIHED = 426.8584 1-4 NB = 156.1973 1-4 EEL = -2180.3943 VDWAALS = 4569.1606 EELEC = -41899.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 3620.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -31799.7651 EKtot = 6631.9859 EPtot = -38431.7510 BOND = 151.1889 ANGLE = 270.7968 DIHED = 438.3818 1-4 NB = 155.8133 1-4 EEL = -2171.5532 VDWAALS = 4549.3214 EELEC = -41825.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9523E-05 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 3621.000 TEMP(K) = 296.74 PRESS = 0.0 Etot = -31799.5203 EKtot = 6559.5699 EPtot = -38359.0902 BOND = 136.2888 ANGLE = 273.1988 DIHED = 422.0271 1-4 NB = 154.2700 1-4 EEL = -2179.7392 VDWAALS = 4680.6713 EELEC = -41845.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 3622.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -31800.1005 EKtot = 6702.8239 EPtot = -38502.9244 BOND = 147.1294 ANGLE = 277.8829 DIHED = 431.6422 1-4 NB = 155.4241 1-4 EEL = -2200.7737 VDWAALS = 4486.2402 EELEC = -41800.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5700E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 3623.000 TEMP(K) = 298.16 PRESS = 0.0 Etot = -31800.4964 EKtot = 6591.0808 EPtot = -38391.5772 BOND = 151.3815 ANGLE = 281.8600 DIHED = 436.3311 1-4 NB = 150.8733 1-4 EEL = -2204.6838 VDWAALS = 4512.8322 EELEC = -41720.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 3624.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -31800.0015 EKtot = 6722.8866 EPtot = -38522.8881 BOND = 171.0345 ANGLE = 275.4183 DIHED = 439.2669 1-4 NB = 153.1172 1-4 EEL = -2196.8595 VDWAALS = 4565.9505 EELEC = -41930.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 3625.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -31799.8407 EKtot = 6681.1341 EPtot = -38480.9748 BOND = 161.8147 ANGLE = 302.1914 DIHED = 430.2122 1-4 NB = 140.6640 1-4 EEL = -2199.2265 VDWAALS = 4565.8888 EELEC = -41882.5194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 3626.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -31800.2897 EKtot = 6642.1135 EPtot = -38442.4032 BOND = 144.5758 ANGLE = 274.7456 DIHED = 437.3956 1-4 NB = 156.9442 1-4 EEL = -2189.4291 VDWAALS = 4634.3011 EELEC = -41900.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9701E-04 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 3627.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -31799.4425 EKtot = 6632.8913 EPtot = -38432.3338 BOND = 132.9029 ANGLE = 288.5504 DIHED = 425.5293 1-4 NB = 147.6791 1-4 EEL = -2154.4296 VDWAALS = 4803.8323 EELEC = -42076.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 3628.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -31800.6081 EKtot = 6721.5149 EPtot = -38522.1229 BOND = 143.3625 ANGLE = 285.1913 DIHED = 421.5100 1-4 NB = 147.5354 1-4 EEL = -2163.3069 VDWAALS = 4621.0302 EELEC = -41977.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3466E-06 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 3629.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -31799.1876 EKtot = 6649.9989 EPtot = -38449.1865 BOND = 152.0522 ANGLE = 285.3953 DIHED = 422.1243 1-4 NB = 148.2978 1-4 EEL = -2208.1157 VDWAALS = 4655.3754 EELEC = -41904.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 3630.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -31799.2778 EKtot = 6626.6347 EPtot = -38425.9125 BOND = 145.9893 ANGLE = 275.0680 DIHED = 419.4712 1-4 NB = 150.2252 1-4 EEL = -2197.9955 VDWAALS = 4541.7891 EELEC = -41760.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-03 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 3631.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -31799.4194 EKtot = 6749.8099 EPtot = -38549.2293 BOND = 148.3021 ANGLE = 281.1148 DIHED = 431.2469 1-4 NB = 155.2593 1-4 EEL = -2184.2737 VDWAALS = 4511.9206 EELEC = -41892.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 3632.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -31799.6500 EKtot = 6650.6879 EPtot = -38450.3379 BOND = 154.1241 ANGLE = 281.1154 DIHED = 436.3652 1-4 NB = 159.0925 1-4 EEL = -2184.9513 VDWAALS = 4584.0378 EELEC = -41880.1217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6315E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 3633.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -31799.2074 EKtot = 6651.6730 EPtot = -38450.8803 BOND = 160.7691 ANGLE = 293.0025 DIHED = 430.7972 1-4 NB = 141.8758 1-4 EEL = -2187.7653 VDWAALS = 4595.4434 EELEC = -41885.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 3634.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -31799.8076 EKtot = 6621.8613 EPtot = -38421.6689 BOND = 150.1355 ANGLE = 281.9417 DIHED = 419.0304 1-4 NB = 171.0509 1-4 EEL = -2194.4803 VDWAALS = 4436.1101 EELEC = -41685.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 3635.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -31800.1093 EKtot = 6627.4652 EPtot = -38427.5745 BOND = 158.1743 ANGLE = 285.8984 DIHED = 430.5234 1-4 NB = 154.3492 1-4 EEL = -2197.9530 VDWAALS = 4610.9769 EELEC = -41869.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 3636.000 TEMP(K) = 297.93 PRESS = 0.0 Etot = -31800.8597 EKtot = 6585.8090 EPtot = -38386.6686 BOND = 143.0783 ANGLE = 291.2479 DIHED = 415.6368 1-4 NB = 155.2659 1-4 EEL = -2194.4949 VDWAALS = 4452.3659 EELEC = -41649.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 3637.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -31800.6733 EKtot = 6727.1422 EPtot = -38527.8155 BOND = 145.3812 ANGLE = 277.4270 DIHED = 420.1729 1-4 NB = 149.4105 1-4 EEL = -2185.8129 VDWAALS = 4703.3933 EELEC = -42037.7876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 3638.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -31800.8958 EKtot = 6732.0801 EPtot = -38532.9759 BOND = 136.5551 ANGLE = 278.9740 DIHED = 430.4809 1-4 NB = 163.4530 1-4 EEL = -2180.0297 VDWAALS = 4516.0159 EELEC = -41878.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5386E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 3639.000 TEMP(K) = 297.40 PRESS = 0.0 Etot = -31798.1773 EKtot = 6574.1990 EPtot = -38372.3764 BOND = 146.5954 ANGLE = 253.3539 DIHED = 429.9448 1-4 NB = 151.3958 1-4 EEL = -2178.9920 VDWAALS = 4592.2713 EELEC = -41766.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 3640.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -31801.0472 EKtot = 6674.9645 EPtot = -38476.0117 BOND = 155.3323 ANGLE = 281.8346 DIHED = 405.1416 1-4 NB = 157.7282 1-4 EEL = -2184.9866 VDWAALS = 4640.8914 EELEC = -41931.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 3641.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -31800.0409 EKtot = 6675.4849 EPtot = -38475.5259 BOND = 146.6181 ANGLE = 293.9340 DIHED = 432.7729 1-4 NB = 154.2776 1-4 EEL = -2195.1152 VDWAALS = 4548.7970 EELEC = -41856.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 3642.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -31798.7032 EKtot = 6623.0637 EPtot = -38421.7669 BOND = 155.1580 ANGLE = 285.8892 DIHED = 415.4784 1-4 NB = 155.8387 1-4 EEL = -2163.1457 VDWAALS = 4589.4164 EELEC = -41860.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-03 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 3643.000 TEMP(K) = 304.87 PRESS = 0.0 Etot = -31800.2928 EKtot = 6739.2595 EPtot = -38539.5523 BOND = 149.1826 ANGLE = 301.0016 DIHED = 411.3668 1-4 NB = 154.7706 1-4 EEL = -2172.2933 VDWAALS = 4716.1280 EELEC = -42099.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 3644.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -31800.1142 EKtot = 6641.9840 EPtot = -38442.0983 BOND = 141.6150 ANGLE = 286.7448 DIHED = 428.4205 1-4 NB = 158.0737 1-4 EEL = -2223.8795 VDWAALS = 4632.0080 EELEC = -41865.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3463E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 3645.000 TEMP(K) = 305.68 PRESS = 0.0 Etot = -31801.7464 EKtot = 6757.2825 EPtot = -38559.0289 BOND = 131.9715 ANGLE = 291.8943 DIHED = 416.2606 1-4 NB = 147.4700 1-4 EEL = -2179.2308 VDWAALS = 4681.5090 EELEC = -42048.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 3646.000 TEMP(K) = 295.52 PRESS = 0.0 Etot = -31800.7299 EKtot = 6532.5307 EPtot = -38333.2606 BOND = 146.6445 ANGLE = 286.7650 DIHED = 430.6845 1-4 NB = 153.7683 1-4 EEL = -2202.9663 VDWAALS = 4648.6889 EELEC = -41796.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6487E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 3647.000 TEMP(K) = 297.93 PRESS = 0.0 Etot = -31800.6576 EKtot = 6585.8108 EPtot = -38386.4684 BOND = 143.8174 ANGLE = 284.4701 DIHED = 422.9402 1-4 NB = 157.4637 1-4 EEL = -2181.4880 VDWAALS = 4555.7361 EELEC = -41769.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 3648.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -31801.6643 EKtot = 6682.9354 EPtot = -38484.5997 BOND = 140.6554 ANGLE = 273.8896 DIHED = 426.8130 1-4 NB = 148.9989 1-4 EEL = -2180.9772 VDWAALS = 4563.3661 EELEC = -41857.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4082E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 3649.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -31800.2619 EKtot = 6633.5677 EPtot = -38433.8296 BOND = 157.2829 ANGLE = 283.7718 DIHED = 417.4515 1-4 NB = 155.8478 1-4 EEL = -2183.5814 VDWAALS = 4735.3703 EELEC = -41999.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 3650.000 TEMP(K) = 298.34 PRESS = 0.0 Etot = -31799.6644 EKtot = 6595.0479 EPtot = -38394.7123 BOND = 161.0711 ANGLE = 303.8981 DIHED = 413.7027 1-4 NB = 145.1552 1-4 EEL = -2199.9012 VDWAALS = 4525.1460 EELEC = -41743.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-05 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 3651.000 TEMP(K) = 298.71 PRESS = 0.0 Etot = -31798.7511 EKtot = 6603.2130 EPtot = -38401.9640 BOND = 148.8761 ANGLE = 297.8187 DIHED = 418.2464 1-4 NB = 155.7362 1-4 EEL = -2185.7612 VDWAALS = 4648.1510 EELEC = -41885.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 3652.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -31800.2203 EKtot = 6681.3755 EPtot = -38481.5958 BOND = 162.0536 ANGLE = 281.2546 DIHED = 411.2926 1-4 NB = 152.9671 1-4 EEL = -2179.6303 VDWAALS = 4582.6871 EELEC = -41892.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-03 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 3653.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -31800.3837 EKtot = 6663.0081 EPtot = -38463.3918 BOND = 151.3235 ANGLE = 276.7137 DIHED = 426.5302 1-4 NB = 148.6877 1-4 EEL = -2217.0236 VDWAALS = 4511.2287 EELEC = -41760.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 3654.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -31799.1192 EKtot = 6668.4676 EPtot = -38467.5868 BOND = 137.7441 ANGLE = 316.1902 DIHED = 408.4554 1-4 NB = 149.4679 1-4 EEL = -2195.7567 VDWAALS = 4612.9104 EELEC = -41896.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4110E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 3655.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -31800.0580 EKtot = 6646.3295 EPtot = -38446.3875 BOND = 133.9593 ANGLE = 309.3288 DIHED = 406.9057 1-4 NB = 154.2997 1-4 EEL = -2191.0017 VDWAALS = 4532.1816 EELEC = -41792.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 3656.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -31799.4346 EKtot = 6701.8927 EPtot = -38501.3273 BOND = 140.0200 ANGLE = 292.6983 DIHED = 404.3711 1-4 NB = 146.7512 1-4 EEL = -2189.6212 VDWAALS = 4763.9838 EELEC = -42059.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-04 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 3657.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -31800.7104 EKtot = 6625.0969 EPtot = -38425.8073 BOND = 155.9152 ANGLE = 281.8744 DIHED = 404.3026 1-4 NB = 158.8470 1-4 EEL = -2191.0412 VDWAALS = 4613.6942 EELEC = -41849.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 3658.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -31800.9608 EKtot = 6698.3063 EPtot = -38499.2670 BOND = 132.5806 ANGLE = 264.7938 DIHED = 421.7740 1-4 NB = 153.4734 1-4 EEL = -2199.7331 VDWAALS = 4629.5598 EELEC = -41901.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-03 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 3659.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -31800.5189 EKtot = 6629.2156 EPtot = -38429.7345 BOND = 141.6964 ANGLE = 277.5799 DIHED = 417.7176 1-4 NB = 151.0942 1-4 EEL = -2179.1153 VDWAALS = 4577.2769 EELEC = -41815.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 3660.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -31799.4380 EKtot = 6678.8307 EPtot = -38478.2687 BOND = 157.7561 ANGLE = 288.2714 DIHED = 427.7902 1-4 NB = 142.4877 1-4 EEL = -2183.7636 VDWAALS = 4496.0470 EELEC = -41806.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-03 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 3661.000 TEMP(K) = 297.78 PRESS = 0.0 Etot = -31799.4125 EKtot = 6582.6690 EPtot = -38382.0816 BOND = 157.8408 ANGLE = 304.4724 DIHED = 430.3164 1-4 NB = 147.6522 1-4 EEL = -2198.4201 VDWAALS = 4563.0420 EELEC = -41786.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 3662.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -31798.8517 EKtot = 6676.2985 EPtot = -38475.1503 BOND = 140.9639 ANGLE = 303.1281 DIHED = 416.8262 1-4 NB = 160.4634 1-4 EEL = -2172.5830 VDWAALS = 4628.1821 EELEC = -41952.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3144E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 3663.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -31800.5407 EKtot = 6676.5782 EPtot = -38477.1189 BOND = 141.5711 ANGLE = 285.2029 DIHED = 422.6447 1-4 NB = 170.6571 1-4 EEL = -2176.3374 VDWAALS = 4525.7063 EELEC = -41846.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 3664.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -31799.5107 EKtot = 6691.6890 EPtot = -38491.1997 BOND = 127.3366 ANGLE = 287.6780 DIHED = 417.9370 1-4 NB = 158.8785 1-4 EEL = -2196.3193 VDWAALS = 4621.0898 EELEC = -41907.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-03 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 3665.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -31799.5085 EKtot = 6636.1730 EPtot = -38435.6815 BOND = 152.5460 ANGLE = 263.8305 DIHED = 423.3574 1-4 NB = 154.9580 1-4 EEL = -2209.1871 VDWAALS = 4595.0894 EELEC = -41816.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 3666.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -31798.5479 EKtot = 6642.4688 EPtot = -38441.0167 BOND = 156.2031 ANGLE = 295.4869 DIHED = 421.6844 1-4 NB = 156.4122 1-4 EEL = -2200.9650 VDWAALS = 4589.0678 EELEC = -41858.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3424E-03 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 3667.000 TEMP(K) = 298.30 PRESS = 0.0 Etot = -31799.1737 EKtot = 6594.0780 EPtot = -38393.2517 BOND = 165.6205 ANGLE = 302.4648 DIHED = 434.6410 1-4 NB = 156.5836 1-4 EEL = -2193.5868 VDWAALS = 4470.8148 EELEC = -41729.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 3668.000 TEMP(K) = 298.13 PRESS = 0.0 Etot = -31799.1598 EKtot = 6590.2602 EPtot = -38389.4200 BOND = 161.3637 ANGLE = 287.6572 DIHED = 426.1000 1-4 NB = 153.0076 1-4 EEL = -2200.2571 VDWAALS = 4593.8423 EELEC = -41811.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 3669.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -31799.6241 EKtot = 6706.6727 EPtot = -38506.2968 BOND = 148.2436 ANGLE = 291.8111 DIHED = 421.3052 1-4 NB = 151.3737 1-4 EEL = -2185.0282 VDWAALS = 4565.0734 EELEC = -41899.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 3670.000 TEMP(K) = 299.14 PRESS = 0.0 Etot = -31798.6765 EKtot = 6612.7443 EPtot = -38411.4208 BOND = 164.8172 ANGLE = 310.5909 DIHED = 413.8018 1-4 NB = 151.4187 1-4 EEL = -2197.6684 VDWAALS = 4727.9161 EELEC = -41982.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-05 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 3671.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = -31800.0834 EKtot = 6601.4573 EPtot = -38401.5407 BOND = 148.2697 ANGLE = 289.5288 DIHED = 413.6074 1-4 NB = 159.2648 1-4 EEL = -2173.9676 VDWAALS = 4591.1662 EELEC = -41829.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 3672.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -31799.4068 EKtot = 6662.5086 EPtot = -38461.9153 BOND = 154.1082 ANGLE = 275.4797 DIHED = 420.9406 1-4 NB = 145.1487 1-4 EEL = -2194.2335 VDWAALS = 4748.9052 EELEC = -42012.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 3673.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -31799.1178 EKtot = 6645.6644 EPtot = -38444.7822 BOND = 153.7907 ANGLE = 286.1520 DIHED = 417.8311 1-4 NB = 148.1157 1-4 EEL = -2198.3288 VDWAALS = 4525.4481 EELEC = -41777.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 3674.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -31799.2725 EKtot = 6697.5095 EPtot = -38496.7820 BOND = 150.7484 ANGLE = 274.0566 DIHED = 421.8359 1-4 NB = 159.4850 1-4 EEL = -2182.9911 VDWAALS = 4559.9743 EELEC = -41879.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4046E-03 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 3675.000 TEMP(K) = 298.02 PRESS = 0.0 Etot = -31799.4791 EKtot = 6587.7796 EPtot = -38387.2587 BOND = 164.8853 ANGLE = 286.4906 DIHED = 409.9067 1-4 NB = 143.1064 1-4 EEL = -2178.2241 VDWAALS = 4535.8842 EELEC = -41749.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 3676.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -31800.4436 EKtot = 6667.8616 EPtot = -38468.3053 BOND = 137.2550 ANGLE = 320.9707 DIHED = 420.6874 1-4 NB = 150.3759 1-4 EEL = -2178.8170 VDWAALS = 4686.6328 EELEC = -42005.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-03 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 3677.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -31800.1319 EKtot = 6661.6614 EPtot = -38461.7933 BOND = 152.9600 ANGLE = 274.1759 DIHED = 426.5510 1-4 NB = 153.5651 1-4 EEL = -2169.8154 VDWAALS = 4613.7988 EELEC = -41913.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 3678.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -31801.0645 EKtot = 6627.7418 EPtot = -38428.8063 BOND = 157.1505 ANGLE = 284.4577 DIHED = 428.6100 1-4 NB = 151.5758 1-4 EEL = -2190.9577 VDWAALS = 4654.9847 EELEC = -41914.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 3679.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -31801.4965 EKtot = 6678.4486 EPtot = -38479.9450 BOND = 158.6648 ANGLE = 291.2055 DIHED = 428.8971 1-4 NB = 151.0505 1-4 EEL = -2203.7061 VDWAALS = 4613.4107 EELEC = -41919.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 3680.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -31800.1618 EKtot = 6635.7723 EPtot = -38435.9341 BOND = 144.5969 ANGLE = 287.8197 DIHED = 425.5026 1-4 NB = 144.5348 1-4 EEL = -2175.4074 VDWAALS = 4520.5926 EELEC = -41783.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 3681.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -31798.4362 EKtot = 6665.0953 EPtot = -38463.5315 BOND = 158.9916 ANGLE = 289.1020 DIHED = 417.5243 1-4 NB = 146.5430 1-4 EEL = -2188.0125 VDWAALS = 4845.2936 EELEC = -42132.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 3682.000 TEMP(K) = 297.10 PRESS = 0.0 Etot = -31799.8261 EKtot = 6567.5811 EPtot = -38367.4073 BOND = 150.9532 ANGLE = 274.4173 DIHED = 431.8272 1-4 NB = 151.1421 1-4 EEL = -2173.3499 VDWAALS = 4581.1704 EELEC = -41783.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-03 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 3683.000 TEMP(K) = 299.11 PRESS = 0.0 Etot = -31798.7636 EKtot = 6611.9609 EPtot = -38410.7245 BOND = 142.7617 ANGLE = 295.3902 DIHED = 426.8490 1-4 NB = 153.6783 1-4 EEL = -2184.7565 VDWAALS = 4528.9704 EELEC = -41773.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 3684.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -31799.8416 EKtot = 6649.1397 EPtot = -38448.9813 BOND = 168.5666 ANGLE = 275.4259 DIHED = 428.5091 1-4 NB = 149.1870 1-4 EEL = -2188.6582 VDWAALS = 4589.0315 EELEC = -41871.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 3685.000 TEMP(K) = 295.61 PRESS = 0.0 Etot = -31799.6978 EKtot = 6534.7105 EPtot = -38334.4083 BOND = 156.4682 ANGLE = 295.7661 DIHED = 424.0017 1-4 NB = 154.6488 1-4 EEL = -2179.5114 VDWAALS = 4740.6317 EELEC = -41926.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 3686.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -31799.1292 EKtot = 6673.0079 EPtot = -38472.1371 BOND = 146.8548 ANGLE = 282.3598 DIHED = 429.5307 1-4 NB = 145.3315 1-4 EEL = -2175.4982 VDWAALS = 4660.1322 EELEC = -41960.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5592E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 3687.000 TEMP(K) = 294.34 PRESS = 0.0 Etot = -31798.5895 EKtot = 6506.5602 EPtot = -38305.1497 BOND = 150.0738 ANGLE = 283.7058 DIHED = 427.7245 1-4 NB = 162.7033 1-4 EEL = -2177.1664 VDWAALS = 4387.7641 EELEC = -41539.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 3688.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -31799.4370 EKtot = 6661.1023 EPtot = -38460.5394 BOND = 142.0285 ANGLE = 287.1523 DIHED = 427.5392 1-4 NB = 161.2179 1-4 EEL = -2184.5389 VDWAALS = 4850.0623 EELEC = -42144.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6668E-04 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 3689.000 TEMP(K) = 296.45 PRESS = 0.0 Etot = -31799.7075 EKtot = 6553.1830 EPtot = -38352.8904 BOND = 120.9138 ANGLE = 279.3479 DIHED = 428.7561 1-4 NB = 153.5518 1-4 EEL = -2167.1222 VDWAALS = 4557.6337 EELEC = -41725.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 3690.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -31799.1837 EKtot = 6649.2389 EPtot = -38448.4227 BOND = 146.8577 ANGLE = 281.4512 DIHED = 430.5448 1-4 NB = 143.2656 1-4 EEL = -2173.3742 VDWAALS = 4645.6403 EELEC = -41922.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-05 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 3691.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -31799.4553 EKtot = 6661.3706 EPtot = -38460.8258 BOND = 143.7235 ANGLE = 283.0955 DIHED = 431.7010 1-4 NB = 151.9113 1-4 EEL = -2192.9019 VDWAALS = 4716.0462 EELEC = -41994.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 3692.000 TEMP(K) = 297.31 PRESS = 0.0 Etot = -31799.5735 EKtot = 6572.2343 EPtot = -38371.8078 BOND = 151.0501 ANGLE = 271.5411 DIHED = 428.7245 1-4 NB = 148.2709 1-4 EEL = -2173.9753 VDWAALS = 4574.2806 EELEC = -41771.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-03 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 3693.000 TEMP(K) = 297.29 PRESS = 0.0 Etot = -31799.0263 EKtot = 6571.8257 EPtot = -38370.8520 BOND = 156.1998 ANGLE = 297.4435 DIHED = 425.4472 1-4 NB = 156.5674 1-4 EEL = -2197.6268 VDWAALS = 4807.6076 EELEC = -42016.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 3694.000 TEMP(K) = 296.74 PRESS = 0.0 Etot = -31799.2844 EKtot = 6559.4869 EPtot = -38358.7713 BOND = 146.3351 ANGLE = 295.9006 DIHED = 434.3801 1-4 NB = 151.8750 1-4 EEL = -2190.4350 VDWAALS = 4633.4169 EELEC = -41830.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-04 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 3695.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -31798.7576 EKtot = 6654.5635 EPtot = -38453.3211 BOND = 149.5926 ANGLE = 293.3025 DIHED = 418.7594 1-4 NB = 152.7096 1-4 EEL = -2184.7059 VDWAALS = 4652.2399 EELEC = -41935.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 3696.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -31799.9274 EKtot = 6659.5445 EPtot = -38459.4719 BOND = 131.3045 ANGLE = 262.8169 DIHED = 409.0991 1-4 NB = 153.4331 1-4 EEL = -2156.1522 VDWAALS = 4785.0677 EELEC = -42045.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-03 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 3697.000 TEMP(K) = 299.35 PRESS = 0.0 Etot = -31800.2471 EKtot = 6617.2235 EPtot = -38417.4706 BOND = 150.9196 ANGLE = 283.7266 DIHED = 427.6757 1-4 NB = 155.5553 1-4 EEL = -2176.4309 VDWAALS = 4643.0220 EELEC = -41901.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 3698.000 TEMP(K) = 298.72 PRESS = 0.0 Etot = -31799.5512 EKtot = 6603.3473 EPtot = -38402.8985 BOND = 156.7016 ANGLE = 283.0597 DIHED = 433.7247 1-4 NB = 149.3349 1-4 EEL = -2213.6767 VDWAALS = 4515.4758 EELEC = -41727.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2765E-04 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 3699.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -31799.7220 EKtot = 6661.1189 EPtot = -38460.8409 BOND = 162.3042 ANGLE = 278.4792 DIHED = 423.0379 1-4 NB = 155.1280 1-4 EEL = -2192.8366 VDWAALS = 4404.7498 EELEC = -41691.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 3700.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -31800.1693 EKtot = 6643.6126 EPtot = -38443.7819 BOND = 149.5043 ANGLE = 278.3308 DIHED = 431.0214 1-4 NB = 148.6791 1-4 EEL = -2203.4850 VDWAALS = 4702.4109 EELEC = -41950.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9814E-04 ------------------------------------------------------------------------------ NSTEP = 50500 TIME(PS) = 3701.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -31798.9147 EKtot = 6654.0550 EPtot = -38452.9697 BOND = 136.1636 ANGLE = 287.4903 DIHED = 416.2026 1-4 NB = 150.5378 1-4 EEL = -2151.6080 VDWAALS = 4630.7697 EELEC = -41922.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 3702.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -31798.8488 EKtot = 6635.9440 EPtot = -38434.7928 BOND = 122.4785 ANGLE = 281.5978 DIHED = 425.3919 1-4 NB = 155.0442 1-4 EEL = -2170.8838 VDWAALS = 4594.9369 EELEC = -41843.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ NSTEP = 51500 TIME(PS) = 3703.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -31800.1857 EKtot = 6637.6592 EPtot = -38437.8450 BOND = 136.9349 ANGLE = 263.1001 DIHED = 424.9661 1-4 NB = 155.9620 1-4 EEL = -2182.9420 VDWAALS = 4738.2067 EELEC = -41974.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 3704.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -31799.1509 EKtot = 6683.0476 EPtot = -38482.1985 BOND = 152.2477 ANGLE = 275.4176 DIHED = 409.2442 1-4 NB = 154.4488 1-4 EEL = -2182.4553 VDWAALS = 4480.8501 EELEC = -41771.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-03 ------------------------------------------------------------------------------ NSTEP = 52500 TIME(PS) = 3705.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -31798.0433 EKtot = 6674.2460 EPtot = -38472.2893 BOND = 143.2508 ANGLE = 285.2015 DIHED = 416.6063 1-4 NB = 143.6370 1-4 EEL = -2177.8720 VDWAALS = 4657.5615 EELEC = -41940.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 3706.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -31798.9652 EKtot = 6672.9181 EPtot = -38471.8833 BOND = 138.5479 ANGLE = 279.6265 DIHED = 414.8232 1-4 NB = 151.1610 1-4 EEL = -2178.7019 VDWAALS = 4542.7303 EELEC = -41820.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6621E-04 ------------------------------------------------------------------------------ NSTEP = 53500 TIME(PS) = 3707.000 TEMP(K) = 299.21 PRESS = 0.0 Etot = -31798.0578 EKtot = 6614.2861 EPtot = -38412.3439 BOND = 139.3123 ANGLE = 291.7647 DIHED = 417.5499 1-4 NB = 147.6207 1-4 EEL = -2189.9955 VDWAALS = 4682.1659 EELEC = -41900.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 3708.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -31800.0128 EKtot = 6654.6783 EPtot = -38454.6911 BOND = 132.5431 ANGLE = 290.3598 DIHED = 425.6120 1-4 NB = 155.7126 1-4 EEL = -2186.4324 VDWAALS = 4555.5633 EELEC = -41828.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-05 ------------------------------------------------------------------------------ NSTEP = 54500 TIME(PS) = 3709.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -31798.7190 EKtot = 6710.3019 EPtot = -38509.0209 BOND = 137.1330 ANGLE = 294.1445 DIHED = 419.7982 1-4 NB = 153.1690 1-4 EEL = -2173.2467 VDWAALS = 4538.2112 EELEC = -41878.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 3710.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -31798.4355 EKtot = 6735.9845 EPtot = -38534.4200 BOND = 154.4258 ANGLE = 272.9223 DIHED = 429.3112 1-4 NB = 151.5453 1-4 EEL = -2155.7574 VDWAALS = 4611.4445 EELEC = -41998.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4092E-03 ------------------------------------------------------------------------------ NSTEP = 55500 TIME(PS) = 3711.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -31799.3806 EKtot = 6693.6910 EPtot = -38493.0715 BOND = 142.8432 ANGLE = 289.5117 DIHED = 409.0433 1-4 NB = 146.7485 1-4 EEL = -2193.2428 VDWAALS = 4660.6889 EELEC = -41948.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 3712.000 TEMP(K) = 296.52 PRESS = 0.0 Etot = -31798.1590 EKtot = 6554.7331 EPtot = -38352.8922 BOND = 149.3914 ANGLE = 280.0324 DIHED = 417.8639 1-4 NB = 155.2740 1-4 EEL = -2180.1395 VDWAALS = 4537.5885 EELEC = -41712.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ NSTEP = 56500 TIME(PS) = 3713.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -31799.7106 EKtot = 6640.5834 EPtot = -38440.2941 BOND = 149.4775 ANGLE = 264.1097 DIHED = 417.1007 1-4 NB = 151.2303 1-4 EEL = -2187.7463 VDWAALS = 4609.0426 EELEC = -41843.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 3714.000 TEMP(K) = 298.21 PRESS = 0.0 Etot = -31797.8178 EKtot = 6592.1173 EPtot = -38389.9351 BOND = 150.8235 ANGLE = 301.5560 DIHED = 418.8322 1-4 NB = 157.2076 1-4 EEL = -2210.6033 VDWAALS = 4621.9138 EELEC = -41829.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-03 ------------------------------------------------------------------------------ NSTEP = 57500 TIME(PS) = 3715.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -31799.0938 EKtot = 6663.1350 EPtot = -38462.2287 BOND = 140.4320 ANGLE = 288.8575 DIHED = 408.7049 1-4 NB = 160.3349 1-4 EEL = -2179.9234 VDWAALS = 4641.8303 EELEC = -41922.4650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 3716.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -31800.7495 EKtot = 6661.1890 EPtot = -38461.9385 BOND = 139.8574 ANGLE = 278.6854 DIHED = 431.1100 1-4 NB = 148.9201 1-4 EEL = -2175.9843 VDWAALS = 4609.9596 EELEC = -41894.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5809E-04 ------------------------------------------------------------------------------ NSTEP = 58500 TIME(PS) = 3717.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -31799.8211 EKtot = 6734.0830 EPtot = -38533.9041 BOND = 150.4380 ANGLE = 281.9772 DIHED = 422.3145 1-4 NB = 151.7562 1-4 EEL = -2180.1392 VDWAALS = 4791.4142 EELEC = -42151.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 3718.000 TEMP(K) = 299.45 PRESS = 0.0 Etot = -31797.9139 EKtot = 6619.4231 EPtot = -38417.3371 BOND = 153.4482 ANGLE = 297.1838 DIHED = 431.7998 1-4 NB = 154.4848 1-4 EEL = -2188.7905 VDWAALS = 4639.6881 EELEC = -41905.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-03 ------------------------------------------------------------------------------ NSTEP = 59500 TIME(PS) = 3719.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -31799.6505 EKtot = 6651.6608 EPtot = -38451.3112 BOND = 138.6535 ANGLE = 273.9836 DIHED = 419.5880 1-4 NB = 153.0650 1-4 EEL = -2173.3386 VDWAALS = 4608.3974 EELEC = -41871.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 3720.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -31799.4049 EKtot = 6658.3129 EPtot = -38457.7177 BOND = 141.9510 ANGLE = 264.8322 DIHED = 424.7284 1-4 NB = 150.3066 1-4 EEL = -2161.8411 VDWAALS = 4509.5600 EELEC = -41787.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-04 ------------------------------------------------------------------------------ NSTEP = 60500 TIME(PS) = 3721.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -31798.0074 EKtot = 6618.6108 EPtot = -38416.6182 BOND = 153.7307 ANGLE = 269.8907 DIHED = 427.4245 1-4 NB = 150.8679 1-4 EEL = -2164.2942 VDWAALS = 4558.5012 EELEC = -41812.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 3722.000 TEMP(K) = 294.80 PRESS = 0.0 Etot = -31797.2424 EKtot = 6516.6133 EPtot = -38313.8557 BOND = 152.4315 ANGLE = 282.4535 DIHED = 427.1784 1-4 NB = 151.1924 1-4 EEL = -2192.5761 VDWAALS = 4634.8353 EELEC = -41769.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-03 ------------------------------------------------------------------------------ NSTEP = 61500 TIME(PS) = 3723.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -31799.7086 EKtot = 6671.4151 EPtot = -38471.1237 BOND = 139.6012 ANGLE = 283.1038 DIHED = 417.8238 1-4 NB = 146.3538 1-4 EEL = -2172.0970 VDWAALS = 4520.3483 EELEC = -41806.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 3724.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -31798.0536 EKtot = 6622.8269 EPtot = -38420.8805 BOND = 157.8116 ANGLE = 268.7837 DIHED = 426.8613 1-4 NB = 150.3962 1-4 EEL = -2182.9868 VDWAALS = 4654.7580 EELEC = -41896.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-03 ------------------------------------------------------------------------------ NSTEP = 62500 TIME(PS) = 3725.000 TEMP(K) = 297.36 PRESS = 0.0 Etot = -31798.8224 EKtot = 6573.2853 EPtot = -38372.1077 BOND = 126.9462 ANGLE = 282.7190 DIHED = 428.8704 1-4 NB = 156.3383 1-4 EEL = -2163.0337 VDWAALS = 4571.7790 EELEC = -41775.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 3726.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = -31797.9443 EKtot = 6604.0761 EPtot = -38402.0204 BOND = 142.1048 ANGLE = 272.0856 DIHED = 424.7426 1-4 NB = 153.1362 1-4 EEL = -2176.0283 VDWAALS = 4520.6353 EELEC = -41738.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-03 ------------------------------------------------------------------------------ NSTEP = 63500 TIME(PS) = 3727.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -31799.8818 EKtot = 6715.6470 EPtot = -38515.5288 BOND = 134.8971 ANGLE = 281.3392 DIHED = 421.2860 1-4 NB = 156.2264 1-4 EEL = -2173.8943 VDWAALS = 4716.4059 EELEC = -42051.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 3728.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -31800.6519 EKtot = 6684.3449 EPtot = -38484.9969 BOND = 143.2305 ANGLE = 283.5796 DIHED = 420.8807 1-4 NB = 146.7985 1-4 EEL = -2185.2944 VDWAALS = 4657.3191 EELEC = -41951.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-03 ------------------------------------------------------------------------------ NSTEP = 64500 TIME(PS) = 3729.000 TEMP(K) = 298.33 PRESS = 0.0 Etot = -31798.3584 EKtot = 6594.6734 EPtot = -38393.0318 BOND = 158.0831 ANGLE = 303.1631 DIHED = 409.8397 1-4 NB = 143.5079 1-4 EEL = -2192.8034 VDWAALS = 4510.1557 EELEC = -41724.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 3730.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -31798.3720 EKtot = 6629.1705 EPtot = -38427.5425 BOND = 170.0714 ANGLE = 270.6268 DIHED = 428.3278 1-4 NB = 153.5517 1-4 EEL = -2215.9982 VDWAALS = 4676.7539 EELEC = -41910.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-03 ------------------------------------------------------------------------------ NSTEP = 65500 TIME(PS) = 3731.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -31798.0855 EKtot = 6642.6949 EPtot = -38440.7803 BOND = 146.4175 ANGLE = 302.0819 DIHED = 416.0935 1-4 NB = 151.0451 1-4 EEL = -2197.1023 VDWAALS = 4529.3857 EELEC = -41788.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 3732.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -31799.2188 EKtot = 6691.0602 EPtot = -38490.2791 BOND = 143.3579 ANGLE = 305.4091 DIHED = 416.9763 1-4 NB = 158.4142 1-4 EEL = -2194.3129 VDWAALS = 4643.2577 EELEC = -41963.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2922E-04 ------------------------------------------------------------------------------ NSTEP = 66500 TIME(PS) = 3733.000 TEMP(K) = 297.75 PRESS = 0.0 Etot = -31799.6308 EKtot = 6581.8755 EPtot = -38381.5063 BOND = 149.0716 ANGLE = 272.1752 DIHED = 428.3304 1-4 NB = 162.5881 1-4 EEL = -2169.4968 VDWAALS = 4498.8633 EELEC = -41723.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 3734.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -31798.1258 EKtot = 6649.2944 EPtot = -38447.4201 BOND = 170.0555 ANGLE = 278.0098 DIHED = 425.1338 1-4 NB = 147.2416 1-4 EEL = -2190.6226 VDWAALS = 4734.1194 EELEC = -42011.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-03 ------------------------------------------------------------------------------ NSTEP = 67500 TIME(PS) = 3735.000 TEMP(K) = 296.18 PRESS = 0.0 Etot = -31797.2353 EKtot = 6547.3132 EPtot = -38344.5485 BOND = 134.3016 ANGLE = 298.3887 DIHED = 413.1332 1-4 NB = 159.1450 1-4 EEL = -2191.7029 VDWAALS = 4636.5929 EELEC = -41794.4068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 3736.000 TEMP(K) = 298.90 PRESS = 0.0 Etot = -31798.1111 EKtot = 6607.3825 EPtot = -38405.4936 BOND = 130.3964 ANGLE = 294.9762 DIHED = 419.4916 1-4 NB = 158.9360 1-4 EEL = -2200.2525 VDWAALS = 4685.3915 EELEC = -41894.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ NSTEP = 68500 TIME(PS) = 3737.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = -31797.8041 EKtot = 6617.6828 EPtot = -38415.4870 BOND = 164.9385 ANGLE = 260.9675 DIHED = 433.6712 1-4 NB = 153.3051 1-4 EEL = -2191.2659 VDWAALS = 4520.1113 EELEC = -41757.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 3738.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -31798.4361 EKtot = 6681.9395 EPtot = -38480.3757 BOND = 141.4297 ANGLE = 281.9771 DIHED = 422.8354 1-4 NB = 157.2982 1-4 EEL = -2173.1151 VDWAALS = 4522.7626 EELEC = -41833.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7174E-05 ------------------------------------------------------------------------------ NSTEP = 69500 TIME(PS) = 3739.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -31799.0291 EKtot = 6672.5958 EPtot = -38471.6249 BOND = 158.0453 ANGLE = 282.3322 DIHED = 400.1818 1-4 NB = 158.3063 1-4 EEL = -2188.2328 VDWAALS = 4541.6455 EELEC = -41823.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 3740.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -31797.6892 EKtot = 6620.9143 EPtot = -38418.6035 BOND = 149.4641 ANGLE = 305.2628 DIHED = 410.7649 1-4 NB = 149.5167 1-4 EEL = -2190.5723 VDWAALS = 4725.5438 EELEC = -41968.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-03 ------------------------------------------------------------------------------ NSTEP = 70500 TIME(PS) = 3741.000 TEMP(K) = 296.85 PRESS = 0.0 Etot = -31797.4471 EKtot = 6561.9146 EPtot = -38359.3617 BOND = 135.6941 ANGLE = 287.4110 DIHED = 411.3367 1-4 NB = 156.9444 1-4 EEL = -2187.7127 VDWAALS = 4539.7722 EELEC = -41702.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 3742.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -31798.0059 EKtot = 6634.7096 EPtot = -38432.7154 BOND = 140.5279 ANGLE = 296.1157 DIHED = 417.4191 1-4 NB = 159.8246 1-4 EEL = -2176.6414 VDWAALS = 4741.0576 EELEC = -42011.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ NSTEP = 71500 TIME(PS) = 3743.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -31797.7221 EKtot = 6659.7741 EPtot = -38457.4962 BOND = 144.2715 ANGLE = 295.6891 DIHED = 420.8031 1-4 NB = 152.6783 1-4 EEL = -2188.4091 VDWAALS = 4644.6525 EELEC = -41927.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 3744.000 TEMP(K) = 297.43 PRESS = 0.0 Etot = -31798.1387 EKtot = 6574.7480 EPtot = -38372.8867 BOND = 147.7333 ANGLE = 283.0192 DIHED = 410.6932 1-4 NB = 153.7078 1-4 EEL = -2201.3333 VDWAALS = 4671.8367 EELEC = -41838.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3733E-04 ------------------------------------------------------------------------------ NSTEP = 72500 TIME(PS) = 3745.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -31799.1700 EKtot = 6625.3978 EPtot = -38424.5679 BOND = 137.3119 ANGLE = 265.2292 DIHED = 428.9590 1-4 NB = 156.4196 1-4 EEL = -2168.3800 VDWAALS = 4606.2192 EELEC = -41850.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 3746.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -31799.8842 EKtot = 6674.6519 EPtot = -38474.5361 BOND = 143.0218 ANGLE = 308.1560 DIHED = 411.3508 1-4 NB = 152.0834 1-4 EEL = -2192.1155 VDWAALS = 4592.6798 EELEC = -41889.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-03 ------------------------------------------------------------------------------ NSTEP = 73500 TIME(PS) = 3747.000 TEMP(K) = 298.37 PRESS = 0.0 Etot = -31797.8513 EKtot = 6595.6280 EPtot = -38393.4792 BOND = 149.6544 ANGLE = 279.0693 DIHED = 405.8649 1-4 NB = 153.8855 1-4 EEL = -2174.8266 VDWAALS = 4494.5580 EELEC = -41701.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 3748.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -31797.9258 EKtot = 6665.4296 EPtot = -38463.3554 BOND = 147.8135 ANGLE = 289.9687 DIHED = 406.5452 1-4 NB = 153.5819 1-4 EEL = -2176.4947 VDWAALS = 4661.8987 EELEC = -41946.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-03 ------------------------------------------------------------------------------ NSTEP = 74500 TIME(PS) = 3749.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -31799.6294 EKtot = 6659.6543 EPtot = -38459.2837 BOND = 131.7815 ANGLE = 291.5775 DIHED = 407.8429 1-4 NB = 146.5422 1-4 EEL = -2193.9131 VDWAALS = 4647.5215 EELEC = -41890.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 3750.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -31797.9655 EKtot = 6631.5441 EPtot = -38429.5096 BOND = 138.2017 ANGLE = 287.1843 DIHED = 417.6717 1-4 NB = 150.4149 1-4 EEL = -2163.6767 VDWAALS = 4532.0057 EELEC = -41791.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-03 ------------------------------------------------------------------------------ NSTEP = 75500 TIME(PS) = 3751.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -31799.1370 EKtot = 6689.1546 EPtot = -38488.2916 BOND = 143.0440 ANGLE = 265.8848 DIHED = 418.1300 1-4 NB = 148.4932 1-4 EEL = -2177.6518 VDWAALS = 4595.8004 EELEC = -41881.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 3752.000 TEMP(K) = 297.74 PRESS = 0.0 Etot = -31798.8913 EKtot = 6581.7297 EPtot = -38380.6209 BOND = 135.6389 ANGLE = 289.2583 DIHED = 414.6266 1-4 NB = 153.0368 1-4 EEL = -2181.3729 VDWAALS = 4511.2549 EELEC = -41703.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8906E-04 ------------------------------------------------------------------------------ NSTEP = 76500 TIME(PS) = 3753.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -31798.4220 EKtot = 6640.0349 EPtot = -38438.4569 BOND = 156.8317 ANGLE = 298.7090 DIHED = 418.6095 1-4 NB = 148.8532 1-4 EEL = -2171.4722 VDWAALS = 4600.0165 EELEC = -41890.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 3754.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = -31800.9485 EKtot = 6736.7130 EPtot = -38537.6615 BOND = 143.5444 ANGLE = 284.0310 DIHED = 417.2975 1-4 NB = 151.0498 1-4 EEL = -2189.7594 VDWAALS = 4620.6115 EELEC = -41964.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-03 ------------------------------------------------------------------------------ NSTEP = 77500 TIME(PS) = 3755.000 TEMP(K) = 299.13 PRESS = 0.0 Etot = -31797.7321 EKtot = 6612.3165 EPtot = -38410.0486 BOND = 146.8381 ANGLE = 292.3121 DIHED = 417.5470 1-4 NB = 150.5515 1-4 EEL = -2199.4902 VDWAALS = 4671.8296 EELEC = -41889.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 3756.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -31797.8926 EKtot = 6721.5396 EPtot = -38519.4323 BOND = 128.3409 ANGLE = 272.2789 DIHED = 431.7245 1-4 NB = 159.8171 1-4 EEL = -2152.2655 VDWAALS = 4567.9633 EELEC = -41927.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-04 ------------------------------------------------------------------------------ NSTEP = 78500 TIME(PS) = 3757.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -31798.6701 EKtot = 6638.3976 EPtot = -38437.0677 BOND = 145.8548 ANGLE = 281.6243 DIHED = 422.3165 1-4 NB = 149.7301 1-4 EEL = -2175.0219 VDWAALS = 4715.5312 EELEC = -41977.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 3758.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -31798.9146 EKtot = 6618.6089 EPtot = -38417.5235 BOND = 152.7724 ANGLE = 285.9474 DIHED = 417.5911 1-4 NB = 154.4950 1-4 EEL = -2188.1209 VDWAALS = 4465.6683 EELEC = -41705.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-03 ------------------------------------------------------------------------------ NSTEP = 79500 TIME(PS) = 3759.000 TEMP(K) = 298.56 PRESS = 0.0 Etot = -31798.5466 EKtot = 6599.9213 EPtot = -38398.4679 BOND = 142.4275 ANGLE = 282.7288 DIHED = 418.0498 1-4 NB = 158.4363 1-4 EEL = -2170.4585 VDWAALS = 4506.7457 EELEC = -41736.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 3760.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -31798.9968 EKtot = 6701.0966 EPtot = -38500.0933 BOND = 130.0536 ANGLE = 296.6538 DIHED = 409.3059 1-4 NB = 148.1744 1-4 EEL = -2179.9157 VDWAALS = 4630.5476 EELEC = -41934.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5261E-04 ------------------------------------------------------------------------------ NSTEP = 80500 TIME(PS) = 3761.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -31800.2927 EKtot = 6716.8655 EPtot = -38517.1582 BOND = 149.2772 ANGLE = 261.5229 DIHED = 424.8828 1-4 NB = 146.1443 1-4 EEL = -2189.0476 VDWAALS = 4509.2060 EELEC = -41819.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 3762.000 TEMP(K) = 298.88 PRESS = 0.0 Etot = -31797.8366 EKtot = 6606.8780 EPtot = -38404.7146 BOND = 144.4773 ANGLE = 289.9111 DIHED = 417.8092 1-4 NB = 149.2951 1-4 EEL = -2177.5687 VDWAALS = 4481.8980 EELEC = -41710.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3435E-03 ------------------------------------------------------------------------------ NSTEP = 81500 TIME(PS) = 3763.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -31798.9493 EKtot = 6660.7062 EPtot = -38459.6556 BOND = 145.8008 ANGLE = 285.9481 DIHED = 422.4663 1-4 NB = 153.1098 1-4 EEL = -2174.0006 VDWAALS = 4654.1396 EELEC = -41947.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 3764.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -31799.2354 EKtot = 6699.6798 EPtot = -38498.9152 BOND = 154.8856 ANGLE = 290.2438 DIHED = 426.3886 1-4 NB = 146.9762 1-4 EEL = -2204.2934 VDWAALS = 4668.0411 EELEC = -41981.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-03 ------------------------------------------------------------------------------ NSTEP = 82500 TIME(PS) = 3765.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -31798.8115 EKtot = 6676.9042 EPtot = -38475.7157 BOND = 170.8176 ANGLE = 275.0284 DIHED = 431.2453 1-4 NB = 150.9778 1-4 EEL = -2187.4363 VDWAALS = 4751.5803 EELEC = -42067.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 3766.000 TEMP(K) = 299.52 PRESS = 0.0 Etot = -31799.2909 EKtot = 6621.0391 EPtot = -38420.3300 BOND = 127.7891 ANGLE = 274.1567 DIHED = 427.2848 1-4 NB = 164.6339 1-4 EEL = -2183.2654 VDWAALS = 4471.4737 EELEC = -41702.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3863E-04 ------------------------------------------------------------------------------ NSTEP = 83500 TIME(PS) = 3767.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -31798.1253 EKtot = 6624.5398 EPtot = -38422.6651 BOND = 129.7005 ANGLE = 297.1758 DIHED = 420.7506 1-4 NB = 149.8291 1-4 EEL = -2190.5186 VDWAALS = 4527.4779 EELEC = -41757.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 3768.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -31799.3822 EKtot = 6675.3449 EPtot = -38474.7271 BOND = 142.1217 ANGLE = 287.9265 DIHED = 418.5605 1-4 NB = 149.5985 1-4 EEL = -2206.3574 VDWAALS = 4502.9097 EELEC = -41769.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-03 ------------------------------------------------------------------------------ NSTEP = 84500 TIME(PS) = 3769.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -31798.4105 EKtot = 6641.0284 EPtot = -38439.4389 BOND = 141.6386 ANGLE = 268.1240 DIHED = 423.2789 1-4 NB = 152.8243 1-4 EEL = -2171.3147 VDWAALS = 4656.9437 EELEC = -41910.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 3770.000 TEMP(K) = 294.58 PRESS = 0.0 Etot = -31798.0335 EKtot = 6511.8672 EPtot = -38309.9007 BOND = 155.3863 ANGLE = 272.6703 DIHED = 423.4447 1-4 NB = 161.4701 1-4 EEL = -2191.0696 VDWAALS = 4649.7967 EELEC = -41781.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2804E-03 ------------------------------------------------------------------------------ NSTEP = 85500 TIME(PS) = 3771.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -31796.3016 EKtot = 6604.6731 EPtot = -38400.9747 BOND = 158.4465 ANGLE = 289.8918 DIHED = 419.0071 1-4 NB = 145.2369 1-4 EEL = -2189.8059 VDWAALS = 4483.6139 EELEC = -41707.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 3772.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -31798.8317 EKtot = 6651.5868 EPtot = -38450.4185 BOND = 134.0080 ANGLE = 280.1854 DIHED = 424.7930 1-4 NB = 159.5882 1-4 EEL = -2161.7612 VDWAALS = 4632.0600 EELEC = -41919.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-03 ------------------------------------------------------------------------------ NSTEP = 86500 TIME(PS) = 3773.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -31798.3774 EKtot = 6637.3116 EPtot = -38435.6890 BOND = 141.0909 ANGLE = 295.0040 DIHED = 417.7765 1-4 NB = 146.7958 1-4 EEL = -2193.5724 VDWAALS = 4418.7626 EELEC = -41661.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 3774.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -31798.8820 EKtot = 6697.0839 EPtot = -38495.9660 BOND = 150.9133 ANGLE = 274.2877 DIHED = 419.2871 1-4 NB = 153.6668 1-4 EEL = -2171.0984 VDWAALS = 4575.6799 EELEC = -41898.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-04 ------------------------------------------------------------------------------ NSTEP = 87500 TIME(PS) = 3775.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -31799.1928 EKtot = 6727.3726 EPtot = -38526.5654 BOND = 134.6012 ANGLE = 301.6590 DIHED = 414.4078 1-4 NB = 156.9747 1-4 EEL = -2167.5363 VDWAALS = 4522.9740 EELEC = -41889.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 3776.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -31796.9957 EKtot = 6667.3135 EPtot = -38464.3092 BOND = 157.3938 ANGLE = 314.9800 DIHED = 402.6250 1-4 NB = 148.1052 1-4 EEL = -2173.9524 VDWAALS = 4687.3153 EELEC = -42000.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-03 ------------------------------------------------------------------------------ NSTEP = 88500 TIME(PS) = 3777.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -31799.3065 EKtot = 6683.8206 EPtot = -38483.1271 BOND = 151.1082 ANGLE = 274.8234 DIHED = 407.2828 1-4 NB = 156.3898 1-4 EEL = -2174.1658 VDWAALS = 4503.1180 EELEC = -41801.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 3778.000 TEMP(K) = 299.22 PRESS = 0.0 Etot = -31798.6165 EKtot = 6614.4992 EPtot = -38413.1156 BOND = 149.0454 ANGLE = 285.8658 DIHED = 416.2503 1-4 NB = 154.3252 1-4 EEL = -2181.1566 VDWAALS = 4835.7613 EELEC = -42073.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-03 ------------------------------------------------------------------------------ NSTEP = 89500 TIME(PS) = 3779.000 TEMP(K) = 296.91 PRESS = 0.0 Etot = -31798.4572 EKtot = 6563.3461 EPtot = -38361.8033 BOND = 152.7475 ANGLE = 290.2427 DIHED = 412.6622 1-4 NB = 156.5210 1-4 EEL = -2209.0532 VDWAALS = 4687.1781 EELEC = -41852.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 3780.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -31798.9694 EKtot = 6743.4709 EPtot = -38542.4403 BOND = 144.5012 ANGLE = 291.1714 DIHED = 412.0147 1-4 NB = 156.2231 1-4 EEL = -2203.5094 VDWAALS = 4750.4604 EELEC = -42093.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7613E-04 ------------------------------------------------------------------------------ NSTEP = 90500 TIME(PS) = 3781.000 TEMP(K) = 298.50 PRESS = 0.0 Etot = -31798.3285 EKtot = 6598.5270 EPtot = -38396.8555 BOND = 136.7959 ANGLE = 273.1309 DIHED = 406.8564 1-4 NB = 152.7786 1-4 EEL = -2167.3222 VDWAALS = 4655.6604 EELEC = -41854.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 3782.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -31798.6367 EKtot = 6626.5580 EPtot = -38425.1947 BOND = 168.0725 ANGLE = 307.1935 DIHED = 416.4794 1-4 NB = 154.0015 1-4 EEL = -2198.2508 VDWAALS = 4625.5643 EELEC = -41898.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-03 ------------------------------------------------------------------------------ NSTEP = 91500 TIME(PS) = 3783.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -31799.7130 EKtot = 6679.1743 EPtot = -38478.8873 BOND = 130.2148 ANGLE = 282.9507 DIHED = 416.1253 1-4 NB = 151.1261 1-4 EEL = -2199.9210 VDWAALS = 4759.0228 EELEC = -42018.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 3784.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -31797.9702 EKtot = 6668.7204 EPtot = -38466.6907 BOND = 147.6885 ANGLE = 269.9323 DIHED = 404.1788 1-4 NB = 153.9822 1-4 EEL = -2185.3252 VDWAALS = 4617.6883 EELEC = -41874.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-03 ------------------------------------------------------------------------------ NSTEP = 92500 TIME(PS) = 3785.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -31798.6026 EKtot = 6628.3270 EPtot = -38426.9296 BOND = 146.9928 ANGLE = 295.4309 DIHED = 414.1875 1-4 NB = 158.7716 1-4 EEL = -2167.9331 VDWAALS = 4655.7925 EELEC = -41930.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 3786.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -31798.7112 EKtot = 6656.9938 EPtot = -38455.7050 BOND = 131.3147 ANGLE = 292.2802 DIHED = 415.4179 1-4 NB = 154.0049 1-4 EEL = -2198.4579 VDWAALS = 4621.1241 EELEC = -41871.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ NSTEP = 93500 TIME(PS) = 3787.000 TEMP(K) = 295.78 PRESS = 0.0 Etot = -31798.5303 EKtot = 6538.3920 EPtot = -38336.9223 BOND = 145.8154 ANGLE = 290.6318 DIHED = 414.5184 1-4 NB = 156.9268 1-4 EEL = -2191.5019 VDWAALS = 4674.5706 EELEC = -41827.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 3788.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -31798.2150 EKtot = 6644.0448 EPtot = -38442.2598 BOND = 143.0580 ANGLE = 282.8024 DIHED = 423.9217 1-4 NB = 155.7653 1-4 EEL = -2170.7268 VDWAALS = 4775.2971 EELEC = -42052.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-03 ------------------------------------------------------------------------------ NSTEP = 94500 TIME(PS) = 3789.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -31798.1149 EKtot = 6683.6182 EPtot = -38481.7330 BOND = 140.0449 ANGLE = 272.2668 DIHED = 423.2521 1-4 NB = 158.4691 1-4 EEL = -2190.5480 VDWAALS = 4662.8094 EELEC = -41948.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3826E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 3790.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -31799.1106 EKtot = 6720.4313 EPtot = -38519.5420 BOND = 129.8597 ANGLE = 275.9720 DIHED = 421.4324 1-4 NB = 157.0659 1-4 EEL = -2186.7558 VDWAALS = 4475.7219 EELEC = -41792.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3345E-04 ------------------------------------------------------------------------------ NSTEP = 95500 TIME(PS) = 3791.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -31797.2310 EKtot = 6699.7411 EPtot = -38496.9721 BOND = 134.9353 ANGLE = 307.4112 DIHED = 423.9230 1-4 NB = 154.0682 1-4 EEL = -2201.4297 VDWAALS = 4460.8889 EELEC = -41776.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 3792.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -31798.6531 EKtot = 6612.2577 EPtot = -38410.9108 BOND = 143.5597 ANGLE = 278.1011 DIHED = 433.9512 1-4 NB = 158.7968 1-4 EEL = -2192.6327 VDWAALS = 4472.2000 EELEC = -41704.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ NSTEP = 96500 TIME(PS) = 3793.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -31799.3025 EKtot = 6709.9169 EPtot = -38509.2194 BOND = 153.1424 ANGLE = 271.1935 DIHED = 431.7851 1-4 NB = 148.2344 1-4 EEL = -2187.7594 VDWAALS = 4647.4397 EELEC = -41973.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 3794.000 TEMP(K) = 295.95 PRESS = 0.0 Etot = -31797.3660 EKtot = 6542.1067 EPtot = -38339.4727 BOND = 141.3274 ANGLE = 291.3274 DIHED = 432.2748 1-4 NB = 148.3309 1-4 EEL = -2169.2930 VDWAALS = 4572.0507 EELEC = -41755.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-03 ------------------------------------------------------------------------------ NSTEP = 97500 TIME(PS) = 3795.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -31798.4144 EKtot = 6643.4001 EPtot = -38441.8145 BOND = 146.9021 ANGLE = 302.6382 DIHED = 410.7253 1-4 NB = 162.4583 1-4 EEL = -2180.2781 VDWAALS = 4556.1541 EELEC = -41840.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 3796.000 TEMP(K) = 298.15 PRESS = 0.0 Etot = -31798.7098 EKtot = 6590.6973 EPtot = -38389.4071 BOND = 131.3931 ANGLE = 273.4506 DIHED = 433.4018 1-4 NB = 156.0092 1-4 EEL = -2171.2036 VDWAALS = 4693.1979 EELEC = -41905.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-05 ------------------------------------------------------------------------------ NSTEP = 98500 TIME(PS) = 3797.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -31798.6401 EKtot = 6699.3327 EPtot = -38497.9728 BOND = 137.5908 ANGLE = 284.1608 DIHED = 424.9895 1-4 NB = 155.5069 1-4 EEL = -2173.0741 VDWAALS = 4758.2438 EELEC = -42085.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 3798.000 TEMP(K) = 304.81 PRESS = 0.0 Etot = -31799.1889 EKtot = 6737.9578 EPtot = -38537.1467 BOND = 120.4488 ANGLE = 280.6677 DIHED = 418.2159 1-4 NB = 149.0985 1-4 EEL = -2151.4445 VDWAALS = 4737.1787 EELEC = -42091.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-03 ------------------------------------------------------------------------------ NSTEP = 99500 TIME(PS) = 3799.000 TEMP(K) = 296.47 PRESS = 0.0 Etot = -31798.1033 EKtot = 6553.6142 EPtot = -38351.7176 BOND = 142.6077 ANGLE = 282.3323 DIHED = 425.0305 1-4 NB = 149.4497 1-4 EEL = -2168.3717 VDWAALS = 4481.5843 EELEC = -41664.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 3800.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -31799.2770 EKtot = 6664.9622 EPtot = -38464.2392 BOND = 145.7816 ANGLE = 274.7185 DIHED = 422.8700 1-4 NB = 157.1827 1-4 EEL = -2167.8098 VDWAALS = 4589.8942 EELEC = -41886.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3461E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100000 S T E P S NSTEP = 100000 TIME(PS) = 3800.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -31799.2715 EKtot = 6638.5249 EPtot = -38437.7964 BOND = 145.5722 ANGLE = 285.0707 DIHED = 422.6272 1-4 NB = 153.7429 1-4 EEL = -2185.1038 VDWAALS = 4609.8438 EELEC = -41869.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100000 TIME(PS) = 3800.000 TEMP(K) = 2.29 PRESS = 0.0 Etot = 0.9569 EKtot = 50.6750 EPtot = 51.0339 BOND = 9.8816 ANGLE = 12.1079 DIHED = 8.9244 1-4 NB = 5.0842 1-4 EEL = 14.9176 VDWAALS = 91.9485 EELEC = 111.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0901 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Build the list 5845.85 (99.28% of List ) | Other 42.22 ( 0.72% of List ) | List time 5888.06 (18.50% of Nonbo) | Short_ene time 13884.85 (97.62% of Direc) | Other 338.04 ( 2.38% of Direc) | Direct Ewald time 14222.89 (54.84% of Ewald) | Adjust Ewald time 104.65 ( 0.40% of Ewald) | Fill Bspline coeffs 401.57 ( 3.77% of Recip) | Fill charge grid 449.94 ( 4.23% of Recip) | Scalar sum 1575.95 (14.81% of Recip) | Grad sum 685.18 ( 6.44% of Recip) | FFT communication ti 4557.46 (67.27% of FFT t) | Other 2217.33 (32.73% of FFT t) | FFT time 6774.79 (63.67% of Recip) | Other 753.63 ( 7.08% of Recip) | Recip Ewald time 10641.06 (41.03% of Ewald) | Force Adjust 733.96 ( 2.83% of Ewald) | Virial junk 217.70 ( 0.84% of Ewald) | Start sycnronization 13.18 ( 0.05% of Ewald) | Ewald time 25935.14 (81.50% of Nonbo) | Nonbond force 31823.42 (94.46% of Force) | Bond/Angle/Dihedral 112.94 ( 0.34% of Force) | FRC Collect time 1705.68 ( 5.06% of Force) | Other 49.22 ( 0.15% of Force) | Force time 33691.27 (95.38% of Runmd) | Shake time 93.86 ( 0.27% of Runmd) | Verlet update time 375.65 ( 1.06% of Runmd) | CRD distribute time 1159.44 ( 3.28% of Runmd) | Runmd Time 35321.47 (100.0% of Total) | Total time 35322.41 (100.0% of ALL ) | Highest rstack allocated: 235477 | Highest istack allocated: 4591 | Job began at 06:16:43.429 on 05/16/2006 | Setup done at 06:16:44.373 on 05/16/2006 | Run done at 16:05:25.744 on 05/16/2006 | wallclock() was called 5020660 times