------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 01/29/2008 at 10:56:17 [-O]verwriting output File Assignments: | MDIN: equilibrate.in | MDOUT: complex-wat-equilib.out |INPCRD: complex-wat-all-minimize.rst | PARM: complex-wat.top |RESTRT: complex-wat-equilib.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 10ps MD - Equilibration &cntrl imin = 0, irest = 0, ntx = 1, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 5000, dt = 0.002, ntpr = 100, ntwx = 500, ntwr = 1000 / -------------------------------------------------------------------------------- 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 = 32.161 | New format PARM file being parsed. | Version = 1.000 Date = 01/28/08 Time = 17:13:38 NATOM = 32763 NTYPES = 17 NBONH = 30921 MBONA = 1851 NTHETH = 4120 MTHETA = 2499 NPHIH = 7588 MPHIA = 5048 NHPARM = 0 NPARM = 0 NNB = 58830 NRES = 9953 NBONA = 1851 NTHETA = 2499 NPHIA = 5048 NUMBND = 46 NUMANG = 98 NPTRA = 48 NATYP = 31 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 1656821 | Hollerith 206533 | Integer 984615 | Max Pairs 18871488 | nblistReal 393156 | nblist Int 1149452 | Total 98875 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 = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 100, 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 = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 5000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 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 = 78.779 Box Y = 78.779 Box Z = 78.779 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 80 NFFT2 = 80 NFFT3 = 80 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 = 0.000 ps Number of triangulated 3-point waters found: 9696 Sum of charges from parm topology file = -1.00010025 Assuming uniform neutralizing plasma -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.3338E-14 at 2.509280 | CHECK d/dx switch(x): max rel err = 0.8155E-11 at 2.730040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 10352448 | TOTAL SIZE OF NONBOND LIST = 10352448 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 439.47 PRESS = -4260.9 Etot = -109256.9324 EKtot = 29416.9366 EPtot = -138673.8690 BOND = 133.0591 ANGLE = 581.0745 DIHED = 1708.9715 1-4 NB = 723.4072 1-4 EEL = 4039.6575 VDWAALS = 20430.2872 EELEC = -166290.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8775.2621 VIRIAL = 43399.2680 VOLUME = 376358.6947 Density = 0.8892 Ewald error estimate: 0.6981E-04 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 185.39 PRESS = -2645.1 Etot = -96493.7332 EKtot = 12409.1349 EPtot = -108902.8681 BOND = 457.7036 ANGLE = 1398.5966 DIHED = 1932.4864 1-4 NB = 788.4570 1-4 EEL = 3954.6779 VDWAALS = 13249.7994 EELEC = -130684.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 5577.0646 VIRIAL = 26952.7714 VOLUME = 374289.4327 Density = 0.8941 Ewald error estimate: 0.2928E-05 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 209.02 PRESS = -1735.8 Etot = -94030.9489 EKtot = 13990.8880 EPtot = -108021.8369 BOND = 551.2400 ANGLE = 1489.3961 DIHED = 1980.9028 1-4 NB = 788.5075 1-4 EEL = 3946.9244 VDWAALS = 13916.9119 EELEC = -130695.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 6462.5738 VIRIAL = 20363.2549 VOLUME = 370910.6615 Density = 0.9022 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 225.24 PRESS = -1628.2 Etot = -91952.5512 EKtot = 15076.8019 EPtot = -107029.3531 BOND = 573.5756 ANGLE = 1603.8953 DIHED = 1980.2026 1-4 NB = 797.6898 1-4 EEL = 3950.5533 VDWAALS = 13626.6777 EELEC = -129561.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 6790.2589 VIRIAL = 19730.7410 VOLUME = 368097.2037 Density = 0.9091 Ewald error estimate: 0.1255E-03 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 239.03 PRESS = -1272.1 Etot = -90366.6497 EKtot = 15999.6087 EPtot = -106366.2584 BOND = 559.2886 ANGLE = 1701.3820 DIHED = 1978.8285 1-4 NB = 805.3054 1-4 EEL = 3973.6893 VDWAALS = 13481.2782 EELEC = -128866.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7155.1519 VIRIAL = 17202.5320 VOLUME = 365794.5741 Density = 0.9148 Ewald error estimate: 0.7725E-05 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 251.50 PRESS = -1331.1 Etot = -88877.3419 EKtot = 16834.4445 EPtot = -105711.7864 BOND = 602.2286 ANGLE = 1761.6080 DIHED = 1972.8723 1-4 NB = 801.5840 1-4 EEL = 3928.4199 VDWAALS = 13349.2473 EELEC = -128127.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7467.5480 VIRIAL = 17922.9011 VOLUME = 363788.3272 Density = 0.9199 Ewald error estimate: 0.3488E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 255.94 PRESS = -1239.8 Etot = -87867.5520 EKtot = 17131.7718 EPtot = -104999.3238 BOND = 617.3011 ANGLE = 1803.0924 DIHED = 2002.3587 1-4 NB = 816.0089 1-4 EEL = 3982.6018 VDWAALS = 13175.5268 EELEC = -127396.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7599.8251 VIRIAL = 17284.7590 VOLUME = 361785.1941 Density = 0.9250 Ewald error estimate: 0.7528E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 265.40 PRESS = -1095.0 Etot = -86856.4846 EKtot = 17765.2885 EPtot = -104621.7731 BOND = 653.3019 ANGLE = 1814.6079 DIHED = 2007.9021 1-4 NB = 798.9806 1-4 EEL = 3948.8560 VDWAALS = 13115.9371 EELEC = -126961.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7825.2415 VIRIAL = 16333.4319 VOLUME = 359867.9280 Density = 0.9299 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 267.36 PRESS = -1295.5 Etot = -85943.4214 EKtot = 17896.2781 EPtot = -103839.6995 BOND = 694.5727 ANGLE = 1812.9728 DIHED = 2014.5102 1-4 NB = 809.1983 1-4 EEL = 3926.0145 VDWAALS = 12576.5615 EELEC = -125673.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 7764.5576 VIRIAL = 17780.1567 VOLUME = 358075.4734 Density = 0.9346 Ewald error estimate: 0.9081E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 276.40 PRESS = -997.8 Etot = -85162.5904 EKtot = 18501.2783 EPtot = -103663.8687 BOND = 666.9925 ANGLE = 1906.8941 DIHED = 2022.3192 1-4 NB = 811.7998 1-4 EEL = 3934.0375 VDWAALS = 12490.1519 EELEC = -125496.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8026.4429 VIRIAL = 15702.4804 VOLUME = 356289.4097 Density = 0.9392 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 280.15 PRESS = -1222.7 Etot = -84616.1465 EKtot = 18752.3819 EPtot = -103368.5284 BOND = 672.7069 ANGLE = 1892.5398 DIHED = 2043.3074 1-4 NB = 814.9394 1-4 EEL = 3959.2049 VDWAALS = 12147.3048 EELEC = -124898.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8071.3787 VIRIAL = 17432.6616 VOLUME = 354591.3873 Density = 0.9437 Ewald error estimate: 0.7545E-04 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 2.200 TEMP(K) = 281.27 PRESS = -914.3 Etot = -84094.7534 EKtot = 18827.5103 EPtot = -102922.2636 BOND = 699.2447 ANGLE = 1914.3600 DIHED = 2049.9609 1-4 NB = 828.2311 1-4 EEL = 3948.4638 VDWAALS = 12418.5860 EELEC = -124781.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8149.1785 VIRIAL = 15119.4384 VOLUME = 353082.1143 Density = 0.9478 Ewald error estimate: 0.2650E-05 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 2.400 TEMP(K) = 283.68 PRESS = -988.3 Etot = -83860.5292 EKtot = 18988.8865 EPtot = -102849.4157 BOND = 674.7892 ANGLE = 1923.9136 DIHED = 2039.7712 1-4 NB = 840.5161 1-4 EEL = 3910.0636 VDWAALS = 12274.5805 EELEC = -124513.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8251.2487 VIRIAL = 15755.2979 VOLUME = 351654.8930 Density = 0.9516 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 2.600 TEMP(K) = 285.64 PRESS = -724.0 Etot = -83367.5349 EKtot = 19119.4303 EPtot = -102486.9653 BOND = 703.6594 ANGLE = 1958.7049 DIHED = 2062.9303 1-4 NB = 822.4531 1-4 EEL = 3913.4631 VDWAALS = 12073.4454 EELEC = -124021.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8268.8316 VIRIAL = 13744.3890 VOLUME = 350258.3926 Density = 0.9554 Ewald error estimate: 0.1035E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 2.800 TEMP(K) = 288.36 PRESS = -679.7 Etot = -83087.0944 EKtot = 19301.7167 EPtot = -102388.8110 BOND = 701.0840 ANGLE = 1940.0883 DIHED = 2064.4714 1-4 NB = 836.7645 1-4 EEL = 3924.7770 VDWAALS = 12218.2019 EELEC = -124074.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8373.5253 VIRIAL = 13497.0458 VOLUME = 349101.6556 Density = 0.9586 Ewald error estimate: 0.1886E-03 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 291.30 PRESS = -678.8 Etot = -82845.6508 EKtot = 19498.4266 EPtot = -102344.0774 BOND = 689.7808 ANGLE = 1928.1492 DIHED = 2043.2066 1-4 NB = 836.0614 1-4 EEL = 3945.3364 VDWAALS = 12018.8389 EELEC = -123805.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8519.6820 VIRIAL = 13619.0234 VOLUME = 347935.3880 Density = 0.9618 Ewald error estimate: 0.7067E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 3.200 TEMP(K) = 291.61 PRESS = -579.3 Etot = -82734.2434 EKtot = 19519.1494 EPtot = -102253.3929 BOND = 695.8868 ANGLE = 1933.4344 DIHED = 2043.7018 1-4 NB = 826.5119 1-4 EEL = 3934.1425 VDWAALS = 11868.1831 EELEC = -123555.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8331.3094 VIRIAL = 12670.3783 VOLUME = 346932.2762 Density = 0.9646 Ewald error estimate: 0.2510E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 3.400 TEMP(K) = 292.70 PRESS = -602.9 Etot = -82614.3485 EKtot = 19592.1899 EPtot = -102206.5384 BOND = 680.9982 ANGLE = 1917.7089 DIHED = 2076.0664 1-4 NB = 831.8149 1-4 EEL = 3930.2438 VDWAALS = 11846.8329 EELEC = -123490.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8571.7342 VIRIAL = 13074.4490 VOLUME = 345911.1447 Density = 0.9674 Ewald error estimate: 0.1249E-03 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 3.600 TEMP(K) = 292.83 PRESS = -599.9 Etot = -82370.3332 EKtot = 19600.9987 EPtot = -101971.3319 BOND = 684.7848 ANGLE = 1947.2605 DIHED = 2031.6760 1-4 NB = 852.8964 1-4 EEL = 3959.2730 VDWAALS = 11922.0481 EELEC = -123369.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8473.0252 VIRIAL = 12940.9429 VOLUME = 344955.1961 Density = 0.9701 Ewald error estimate: 0.7784E-04 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 3.800 TEMP(K) = 292.73 PRESS = -498.2 Etot = -82284.7993 EKtot = 19594.1464 EPtot = -101878.9458 BOND = 704.2175 ANGLE = 1972.7836 DIHED = 2067.4791 1-4 NB = 824.6775 1-4 EEL = 3930.4699 VDWAALS = 11667.8288 EELEC = -123046.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8536.9787 VIRIAL = 12237.5985 VOLUME = 344042.6551 Density = 0.9727 Ewald error estimate: 0.6232E-05 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 294.43 PRESS = -412.2 Etot = -82150.2132 EKtot = 19708.3504 EPtot = -101858.5636 BOND = 668.9828 ANGLE = 1886.2662 DIHED = 2076.2141 1-4 NB = 832.0661 1-4 EEL = 3986.4102 VDWAALS = 11752.7314 EELEC = -123061.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8446.7815 VIRIAL = 11500.6310 VOLUME = 343138.6862 Density = 0.9752 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 4.200 TEMP(K) = 296.37 PRESS = -414.4 Etot = -81992.9395 EKtot = 19837.9394 EPtot = -101830.8789 BOND = 695.0640 ANGLE = 1934.3533 DIHED = 2087.6586 1-4 NB = 831.7764 1-4 EEL = 3952.9208 VDWAALS = 11785.3184 EELEC = -123117.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8654.7835 VIRIAL = 11717.2509 VOLUME = 342239.3688 Density = 0.9778 Ewald error estimate: 0.9863E-05 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 4.400 TEMP(K) = 296.14 PRESS = -560.9 Etot = -82012.7775 EKtot = 19822.7635 EPtot = -101835.5410 BOND = 662.4994 ANGLE = 1928.2172 DIHED = 2057.7254 1-4 NB = 861.1184 1-4 EEL = 3981.9253 VDWAALS = 11719.2082 EELEC = -123046.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8623.8992 VIRIAL = 12761.1229 VOLUME = 341596.5502 Density = 0.9796 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 4.600 TEMP(K) = 299.18 PRESS = -645.4 Etot = -81886.4246 EKtot = 20026.1077 EPtot = -101912.5323 BOND = 707.2686 ANGLE = 1895.9155 DIHED = 2071.4156 1-4 NB = 816.7382 1-4 EEL = 3945.5839 VDWAALS = 11461.3136 EELEC = -122810.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8686.8797 VIRIAL = 13434.4683 VOLUME = 340718.3143 Density = 0.9822 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 4.800 TEMP(K) = 298.52 PRESS = -421.2 Etot = -81863.3592 EKtot = 19981.8514 EPtot = -101845.2106 BOND = 692.9787 ANGLE = 1937.8684 DIHED = 2047.6970 1-4 NB = 828.0294 1-4 EEL = 3981.8001 VDWAALS = 11695.2685 EELEC = -123028.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8715.0680 VIRIAL = 11806.4510 VOLUME = 339916.4531 Density = 0.9845 Ewald error estimate: 0.1146E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 297.04 PRESS = -536.8 Etot = -81771.7263 EKtot = 19882.8820 EPtot = -101654.6083 BOND = 711.8825 ANGLE = 1963.2362 DIHED = 2034.8505 1-4 NB = 833.9034 1-4 EEL = 3953.5662 VDWAALS = 11357.1397 EELEC = -122509.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8686.1271 VIRIAL = 12619.1394 VOLUME = 339350.1998 Density = 0.9861 Ewald error estimate: 0.1148E-03 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 5.200 TEMP(K) = 296.84 PRESS = -551.9 Etot = -81809.2273 EKtot = 19869.2730 EPtot = -101678.5003 BOND = 716.1813 ANGLE = 1984.5760 DIHED = 2047.2450 1-4 NB = 812.6820 1-4 EEL = 3942.7124 VDWAALS = 11542.2624 EELEC = -122724.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8530.8609 VIRIAL = 12564.8434 VOLUME = 338532.8695 Density = 0.9885 Ewald error estimate: 0.1275E-03 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 5.400 TEMP(K) = 297.73 PRESS = -624.1 Etot = -81748.1306 EKtot = 19928.9373 EPtot = -101677.0680 BOND = 716.5793 ANGLE = 1944.0832 DIHED = 2067.4881 1-4 NB = 834.5676 1-4 EEL = 3952.2093 VDWAALS = 11368.4214 EELEC = -122560.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8634.4650 VIRIAL = 13186.3393 VOLUME = 337811.6422 Density = 0.9906 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 5.600 TEMP(K) = 299.39 PRESS = -519.9 Etot = -81615.3715 EKtot = 20040.3783 EPtot = -101655.7499 BOND = 697.3119 ANGLE = 1922.6974 DIHED = 2039.0774 1-4 NB = 858.8034 1-4 EEL = 3939.6807 VDWAALS = 11519.1736 EELEC = -122632.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8733.6533 VIRIAL = 12518.7367 VOLUME = 337162.6795 Density = 0.9925 Ewald error estimate: 0.2636E-04 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 5.800 TEMP(K) = 301.51 PRESS = -253.6 Etot = -81477.8746 EKtot = 20181.9050 EPtot = -101659.7796 BOND = 724.0569 ANGLE = 1969.3655 DIHED = 2082.7629 1-4 NB = 826.8406 1-4 EEL = 3956.1054 VDWAALS = 11551.9841 EELEC = -122770.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8813.4711 VIRIAL = 10657.0465 VOLUME = 336689.9356 Density = 0.9939 Ewald error estimate: 0.7453E-04 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 301.53 PRESS = -290.7 Etot = -81418.6952 EKtot = 20183.6415 EPtot = -101602.3367 BOND = 687.4210 ANGLE = 1979.8761 DIHED = 2045.9373 1-4 NB = 852.0549 1-4 EEL = 3930.7858 VDWAALS = 11386.8091 EELEC = -122485.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8828.4800 VIRIAL = 10938.2787 VOLUME = 336194.4290 Density = 0.9954 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 6.200 TEMP(K) = 301.60 PRESS = -473.3 Etot = -81468.4559 EKtot = 20188.3879 EPtot = -101656.8438 BOND = 691.6850 ANGLE = 1933.7247 DIHED = 2041.4281 1-4 NB = 855.5268 1-4 EEL = 3961.8735 VDWAALS = 11382.5526 EELEC = -122523.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8791.4616 VIRIAL = 12223.6278 VOLUME = 335833.8591 Density = 0.9965 Ewald error estimate: 0.3634E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 6.400 TEMP(K) = 299.49 PRESS = -306.8 Etot = -81617.7515 EKtot = 20046.8845 EPtot = -101664.6360 BOND = 742.3719 ANGLE = 1937.6425 DIHED = 2035.4072 1-4 NB = 839.6673 1-4 EEL = 3994.4252 VDWAALS = 11672.5508 EELEC = -122886.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8716.9322 VIRIAL = 10938.0829 VOLUME = 335361.5990 Density = 0.9979 Ewald error estimate: 0.3853E-04 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 6.600 TEMP(K) = 301.57 PRESS = -134.5 Etot = -81514.3442 EKtot = 20185.7543 EPtot = -101700.0986 BOND = 731.0934 ANGLE = 1885.8479 DIHED = 2048.6255 1-4 NB = 830.2951 1-4 EEL = 3951.8817 VDWAALS = 11737.4555 EELEC = -122885.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8690.7258 VIRIAL = 9662.9486 VOLUME = 334892.3647 Density = 0.9993 Ewald error estimate: 0.8243E-04 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 6.800 TEMP(K) = 297.89 PRESS = -213.3 Etot = -81555.3297 EKtot = 19939.9351 EPtot = -101495.2648 BOND = 687.5947 ANGLE = 1932.0253 DIHED = 2015.2837 1-4 NB = 829.6574 1-4 EEL = 3941.9879 VDWAALS = 11448.4875 EELEC = -122350.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8684.5095 VIRIAL = 10225.2213 VOLUME = 334613.3864 Density = 1.0001 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 302.16 PRESS = -23.9 Etot = -81530.8283 EKtot = 20225.8698 EPtot = -101756.6982 BOND = 691.3249 ANGLE = 1934.1007 DIHED = 2016.7600 1-4 NB = 850.0412 1-4 EEL = 3997.1373 VDWAALS = 11626.9046 EELEC = -122872.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8861.3477 VIRIAL = 9033.8450 VOLUME = 334356.8790 Density = 1.0009 Ewald error estimate: 0.3145E-04 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 7.200 TEMP(K) = 300.59 PRESS = -317.2 Etot = -81505.6166 EKtot = 20120.6725 EPtot = -101626.2892 BOND = 703.1952 ANGLE = 1910.4676 DIHED = 2032.1841 1-4 NB = 818.7559 1-4 EEL = 3929.9333 VDWAALS = 11488.9061 EELEC = -122509.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8680.0779 VIRIAL = 10967.6390 VOLUME = 334009.8691 Density = 1.0019 Ewald error estimate: 0.1045E-03 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 7.400 TEMP(K) = 302.30 PRESS = -211.8 Etot = -81544.7522 EKtot = 20234.8549 EPtot = -101779.6071 BOND = 723.2153 ANGLE = 1870.6990 DIHED = 2059.2181 1-4 NB = 820.0248 1-4 EEL = 3969.7001 VDWAALS = 11486.3321 EELEC = -122708.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8864.7827 VIRIAL = 10390.7738 VOLUME = 333677.2831 Density = 1.0029 Ewald error estimate: 0.1516E-05 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 7.600 TEMP(K) = 301.08 PRESS = -13.6 Etot = -81645.7662 EKtot = 20153.0906 EPtot = -101798.8567 BOND = 664.5134 ANGLE = 1954.3937 DIHED = 2077.1246 1-4 NB = 845.2207 1-4 EEL = 4000.0105 VDWAALS = 11794.3818 EELEC = -123134.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8886.2932 VIRIAL = 8984.3936 VOLUME = 333487.6223 Density = 1.0035 Ewald error estimate: 0.9927E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 7.800 TEMP(K) = 300.74 PRESS = -207.7 Etot = -81702.2689 EKtot = 20130.8310 EPtot = -101833.0998 BOND = 704.3450 ANGLE = 1945.4793 DIHED = 2063.9497 1-4 NB = 851.9818 1-4 EEL = 3979.2990 VDWAALS = 11536.4737 EELEC = -122914.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8766.5310 VIRIAL = 10261.0139 VOLUME = 333332.4291 Density = 1.0039 Ewald error estimate: 0.1122E-03 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 299.22 PRESS = -128.2 Etot = -81761.8814 EKtot = 20028.7487 EPtot = -101790.6301 BOND = 700.8205 ANGLE = 1969.0883 DIHED = 2046.9529 1-4 NB = 830.2675 1-4 EEL = 4006.6129 VDWAALS = 11581.7006 EELEC = -122926.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8750.9960 VIRIAL = 9673.0803 VOLUME = 333055.7126 Density = 1.0048 Ewald error estimate: 0.1413E-03 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 8.200 TEMP(K) = 298.91 PRESS = -274.7 Etot = -81883.7552 EKtot = 20008.1831 EPtot = -101891.9383 BOND = 733.8132 ANGLE = 1915.2639 DIHED = 2079.7478 1-4 NB = 843.6585 1-4 EEL = 4024.3791 VDWAALS = 11752.8322 EELEC = -123241.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8682.6719 VIRIAL = 10656.0601 VOLUME = 332746.6746 Density = 1.0057 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 8.400 TEMP(K) = 297.66 PRESS = 101.7 Etot = -81972.0155 EKtot = 19924.1662 EPtot = -101896.1817 BOND = 689.3034 ANGLE = 2026.9565 DIHED = 2048.4792 1-4 NB = 824.2407 1-4 EEL = 3960.6547 VDWAALS = 11701.5152 EELEC = -123147.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8704.0113 VIRIAL = 7973.7440 VOLUME = 332476.3894 Density = 1.0065 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 8.600 TEMP(K) = 303.01 PRESS = -253.0 Etot = -81959.5387 EKtot = 20282.3076 EPtot = -102241.8463 BOND = 723.4170 ANGLE = 1904.5667 DIHED = 2082.5685 1-4 NB = 809.9208 1-4 EEL = 3940.1650 VDWAALS = 11641.3067 EELEC = -123343.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8865.9144 VIRIAL = 10681.8666 VOLUME = 332380.4075 Density = 1.0068 Ewald error estimate: 0.8706E-04 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 8.800 TEMP(K) = 298.85 PRESS = -141.3 Etot = -82067.7847 EKtot = 20004.1332 EPtot = -102071.9179 BOND = 716.2043 ANGLE = 1931.8957 DIHED = 2058.7376 1-4 NB = 840.3787 1-4 EEL = 3947.4777 VDWAALS = 11582.8325 EELEC = -123149.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8687.3421 VIRIAL = 9700.2186 VOLUME = 332070.4039 Density = 1.0077 Ewald error estimate: 0.2083E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 300.00 PRESS = -202.8 Etot = -82092.4283 EKtot = 20081.2381 EPtot = -102173.6664 BOND = 709.0186 ANGLE = 1920.7053 DIHED = 2054.7472 1-4 NB = 832.7648 1-4 EEL = 3983.2977 VDWAALS = 11521.9564 EELEC = -123196.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8719.7890 VIRIAL = 10173.0319 VOLUME = 331863.9090 Density = 1.0084 Ewald error estimate: 0.2851E-04 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 9.200 TEMP(K) = 300.64 PRESS = -134.3 Etot = -82154.4998 EKtot = 20123.7142 EPtot = -102278.2140 BOND = 733.0515 ANGLE = 1919.9106 DIHED = 2046.1631 1-4 NB = 853.4966 1-4 EEL = 4013.7644 VDWAALS = 11740.9013 EELEC = -123585.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8711.5099 VIRIAL = 9672.8108 VOLUME = 331485.9928 Density = 1.0095 Ewald error estimate: 0.1909E-03 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 9.400 TEMP(K) = 299.78 PRESS = -349.5 Etot = -82119.1445 EKtot = 20066.0017 EPtot = -102185.1462 BOND = 692.8892 ANGLE = 1940.3848 DIHED = 2074.6569 1-4 NB = 843.1174 1-4 EEL = 3968.8008 VDWAALS = 11395.7355 EELEC = -123100.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8762.6071 VIRIAL = 11262.0052 VOLUME = 331240.2719 Density = 1.0103 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 9.600 TEMP(K) = 298.61 PRESS = -156.1 Etot = -82136.0207 EKtot = 19987.8477 EPtot = -102123.8683 BOND = 701.3327 ANGLE = 1907.6545 DIHED = 2046.7148 1-4 NB = 831.6378 1-4 EEL = 3947.5977 VDWAALS = 11548.2523 EELEC = -123107.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8654.3975 VIRIAL = 9770.2359 VOLUME = 331072.9507 Density = 1.0108 Ewald error estimate: 0.7757E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 9.800 TEMP(K) = 298.15 PRESS = 23.7 Etot = -82191.5085 EKtot = 19957.0536 EPtot = -102148.5622 BOND = 678.6020 ANGLE = 1861.3739 DIHED = 2069.1650 1-4 NB = 844.0782 1-4 EEL = 3996.6698 VDWAALS = 11719.9741 EELEC = -123318.4252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8638.5547 VIRIAL = 8469.3333 VOLUME = 330863.3328 Density = 1.0114 Ewald error estimate: 0.1871E-03 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 297.26 PRESS = -150.2 Etot = -82264.9542 EKtot = 19897.3628 EPtot = -102162.3170 BOND = 667.1875 ANGLE = 1919.5710 DIHED = 2051.9183 1-4 NB = 845.4653 1-4 EEL = 3976.6469 VDWAALS = 11830.4766 EELEC = -123453.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8596.7210 VIRIAL = 9668.7769 VOLUME = 330606.3180 Density = 1.0122 Ewald error estimate: 0.6784E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 5000 S T E P S NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 285.44 PRESS = -580.2 Etot = -83686.9911 EKtot = 19106.2287 EPtot = -102793.2198 BOND = 681.3005 ANGLE = 1883.3479 DIHED = 2039.8294 1-4 NB = 826.5232 1-4 EEL = 3955.4123 VDWAALS = 12059.8254 EELEC = -124239.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8336.0556 VIRIAL = 12758.6769 VOLUME = 343665.5343 Density = 0.9750 Ewald error estimate: 0.6380E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 27.15 PRESS = 549.1 Etot = 3693.6635 EKtot = 1817.0520 EPtot = 1963.0507 BOND = 56.9859 ANGLE = 131.9175 DIHED = 35.2241 1-4 NB = 18.4256 1-4 EEL = 33.5366 VDWAALS = 1003.9172 EELEC = 2658.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 698.5736 VIRIAL = 3892.4346 VOLUME = 12303.0376 Density = 0.0338 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 509.66 (99.47% of List ) | Other 2.72 ( 0.53% of List ) | List time 512.39 (18.12% of Nonbo) | Short_ene time 1380.31 (98.48% of Direc) | Other 21.28 ( 1.52% of Direc) | Direct Ewald time 1401.59 (60.54% of Ewald) | Adjust Ewald time 30.48 ( 1.32% of Ewald) | Fill Bspline coeffs 37.38 ( 4.26% of Recip) | Fill charge grid 207.90 (23.71% of Recip) | Scalar sum 171.57 (19.57% of Recip) | Grad sum 162.58 (18.55% of Recip) | FFT time 297.20 (33.90% of Recip) | Other 0.06 ( 0.01% of Recip) | Recip Ewald time 876.68 (37.87% of Ewald) | Force Adjust 5.29 ( 0.23% of Ewald) | Virial junk 1.01 ( 0.04% of Ewald) | Ewald time 2315.18 (81.88% of Nonbo) | Nonbond force 2827.59 (99.17% of Force) | Bond/Angle/Dihedral 23.25 ( 0.82% of Force) | Other 0.40 ( 0.01% of Force) | Force time 2851.24 (85.64% of Runmd) | Shake time 19.45 ( 0.58% of Runmd) | Verlet update time 453.28 (13.62% of Runmd) | Ekcmr time 4.09 ( 0.12% of Runmd) | Other 1.13 ( 0.03% of Runmd) | Runmd Time 3329.18 (100.0% of Total) | Other 0.69 ( 0.02% of Total) | Total time 3329.95 (100.0% of ALL ) | Highest rstack allocated: 1980463 | Highest istack allocated: 32763 | Job began at 10:56:17.647 on 01/29/2008 | Setup done at 10:56:18.440 on 01/29/2008 | Run done at 11:51:47.642 on 01/29/2008 | wallclock() was called 231120 times