------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/16/2009 at 13:06:02 [-O]verwriting output File Assignments: | MDIN: prod_PPI_D_GEM91.in | MDOUT: prod14_PPI_D_GEM91.out | INPCRD: prod13_PPI_D_GEM91.rst | PARM: PPI_D_GEM91.prmtop | RESTRT: prod14_PPI_D_GEM91.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: prod14_PPI_D_GEM91.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: heat ras-raf &cntrl imin=0,irest=1,ntx=5, nstlim=250000,dt=0.002, ntc=2,ntf=2, cut=10.0, ntb=1, ntpr=5000, ntwx=5000, ntt=3, gamma_ln=2.0, ig=-1, temp0=310.0, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | MKL | Largest sphere to fit in unit cell has radius = 36.204 | New format PARM file being parsed. | Version = 1.000 Date = 05/11/09 Time = 14:56:27 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 50772 NTYPES = 20 NBONH = 49950 MBONA = 785 NTHETH = 1791 MTHETA = 1101 NPHIH = 3079 MPHIA = 1949 NHPARM = 0 NPARM = 0 NNB = 74066 NRES = 16574 NBONA = 785 NTHETA = 1101 NPHIA = 1949 NUMBND = 46 NUMANG = 90 NPTRA = 44 NATYP = 36 NPHB = 1 IFBOX = 1 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 12 15 12 | Direct force subcell size = 6.3639 6.2291 6.0340 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 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 = 5000, ntrx = 1, ntwr = 800 iwrap = 0, ntwx = 5000, 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 = 250000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = -1 temp0 = 310.00000, tempi = 0.00000, gamma_ln= 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 5000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 76.367 Box Y = 93.436 Box Z = 72.408 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 80 NFFT2 = 96 NFFT3 = 75 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 0 | fft_blk_y_divisor = 2 | excl_recip = 0 | excl_master = 0 | atm_redist_freq = 320 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 10600.000 ps Number of triangulated 3-point waters found: 16400 Sum of charges from parm topology file = 0.00000021 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 5900930 | Integers 1541449 | Nonbonded Pairs Initial Allocation: 2486558 | Running AMBER/MPI version on 16 nodes -------------------------------------------------------------------------------- 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 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 5000 TIME(PS) = 10610.000 TEMP(K) = 311.63 PRESS = 0.0 Etot = -137285.1864 EKtot = 31696.5214 EPtot = -168981.7079 BOND = 305.3007 ANGLE = 900.0520 DIHED = 729.1421 1-4 NB = 324.9178 1-4 EEL = -4439.3428 VDWAALS = 22668.0701 EELEC = -189469.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-04 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 10620.000 TEMP(K) = 309.82 PRESS = 0.0 Etot = -137532.4146 EKtot = 31511.4909 EPtot = -169043.9055 BOND = 294.7324 ANGLE = 872.1060 DIHED = 732.6645 1-4 NB = 322.5069 1-4 EEL = -4392.6952 VDWAALS = 22409.7297 EELEC = -189282.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-04 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 10630.000 TEMP(K) = 310.41 PRESS = 0.0 Etot = -137312.7963 EKtot = 31572.4003 EPtot = -168885.1966 BOND = 296.5874 ANGLE = 871.5215 DIHED = 740.7509 1-4 NB = 319.0842 1-4 EEL = -4404.5762 VDWAALS = 22261.8739 EELEC = -188970.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 10640.000 TEMP(K) = 308.89 PRESS = 0.0 Etot = -137448.4347 EKtot = 31417.2945 EPtot = -168865.7292 BOND = 330.7749 ANGLE = 858.0394 DIHED = 753.6446 1-4 NB = 327.0863 1-4 EEL = -4427.2203 VDWAALS = 22496.5929 EELEC = -189204.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9482E-04 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 10650.000 TEMP(K) = 307.88 PRESS = 0.0 Etot = -137568.5744 EKtot = 31314.8575 EPtot = -168883.4319 BOND = 295.5583 ANGLE = 864.3550 DIHED = 738.8337 1-4 NB = 309.7878 1-4 EEL = -4423.9750 VDWAALS = 22267.5771 EELEC = -188935.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 10660.000 TEMP(K) = 308.28 PRESS = 0.0 Etot = -137554.3073 EKtot = 31354.9401 EPtot = -168909.2474 BOND = 325.0886 ANGLE = 862.6327 DIHED = 723.9161 1-4 NB = 317.2126 1-4 EEL = -4417.9424 VDWAALS = 22684.0073 EELEC = -189404.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-03 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 10670.000 TEMP(K) = 311.08 PRESS = 0.0 Etot = -136992.5301 EKtot = 31640.2464 EPtot = -168632.7765 BOND = 310.3987 ANGLE = 875.6209 DIHED = 712.4675 1-4 NB = 308.4102 1-4 EEL = -4429.2748 VDWAALS = 22560.8607 EELEC = -188971.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2769E-06 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 10680.000 TEMP(K) = 309.36 PRESS = 0.0 Etot = -137286.5154 EKtot = 31465.4285 EPtot = -168751.9440 BOND = 330.6858 ANGLE = 886.9997 DIHED = 727.8557 1-4 NB = 325.6070 1-4 EEL = -4414.9361 VDWAALS = 22719.8932 EELEC = -189328.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 10690.000 TEMP(K) = 309.52 PRESS = 0.0 Etot = -137313.4667 EKtot = 31480.9477 EPtot = -168794.4144 BOND = 292.2958 ANGLE = 842.6702 DIHED = 724.2876 1-4 NB = 333.9929 1-4 EEL = -4433.6569 VDWAALS = 22575.6397 EELEC = -189129.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7507E-04 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 10700.000 TEMP(K) = 310.06 PRESS = 0.0 Etot = -137326.9330 EKtot = 31536.5455 EPtot = -168863.4786 BOND = 308.4511 ANGLE = 862.7073 DIHED = 726.5400 1-4 NB = 320.6870 1-4 EEL = -4398.8638 VDWAALS = 22523.6285 EELEC = -189206.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-04 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 10710.000 TEMP(K) = 309.65 PRESS = 0.0 Etot = -137408.1354 EKtot = 31494.8272 EPtot = -168902.9626 BOND = 339.1117 ANGLE = 899.7560 DIHED = 743.6705 1-4 NB = 313.0511 1-4 EEL = -4426.6861 VDWAALS = 22800.9640 EELEC = -189572.8299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 10720.000 TEMP(K) = 311.48 PRESS = 0.0 Etot = -137526.5757 EKtot = 31681.1004 EPtot = -169207.6761 BOND = 317.9205 ANGLE = 877.2638 DIHED = 710.8532 1-4 NB = 324.1689 1-4 EEL = -4436.2538 VDWAALS = 22327.6619 EELEC = -189329.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-05 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 10730.000 TEMP(K) = 310.85 PRESS = 0.0 Etot = -137550.9206 EKtot = 31616.7446 EPtot = -169167.6652 BOND = 295.5151 ANGLE = 886.4357 DIHED = 741.4384 1-4 NB = 328.9167 1-4 EEL = -4430.1282 VDWAALS = 22902.1492 EELEC = -189891.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6502E-04 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 10740.000 TEMP(K) = 311.11 PRESS = 0.0 Etot = -137475.4497 EKtot = 31643.3827 EPtot = -169118.8324 BOND = 302.1374 ANGLE = 839.4690 DIHED = 727.4238 1-4 NB = 322.6451 1-4 EEL = -4449.2458 VDWAALS = 22908.5161 EELEC = -189769.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3863E-04 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 10750.000 TEMP(K) = 308.64 PRESS = 0.0 Etot = -137535.4624 EKtot = 31392.3887 EPtot = -168927.8511 BOND = 296.1143 ANGLE = 867.7059 DIHED = 755.8742 1-4 NB = 315.8535 1-4 EEL = -4429.0176 VDWAALS = 22532.7623 EELEC = -189267.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-03 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 10760.000 TEMP(K) = 309.13 PRESS = 0.0 Etot = -137397.9997 EKtot = 31442.1921 EPtot = -168840.1918 BOND = 279.2416 ANGLE = 886.0224 DIHED = 724.6015 1-4 NB = 308.7375 1-4 EEL = -4407.6041 VDWAALS = 22400.1166 EELEC = -189031.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-04 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 10770.000 TEMP(K) = 310.75 PRESS = 0.0 Etot = -137351.2425 EKtot = 31606.3449 EPtot = -168957.5874 BOND = 327.2317 ANGLE = 913.5793 DIHED = 748.6802 1-4 NB = 319.0627 1-4 EEL = -4445.0969 VDWAALS = 22573.6110 EELEC = -189394.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-04 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 10780.000 TEMP(K) = 311.27 PRESS = 0.0 Etot = -137314.7271 EKtot = 31659.5249 EPtot = -168974.2520 BOND = 315.3490 ANGLE = 872.5709 DIHED = 737.5583 1-4 NB = 335.4276 1-4 EEL = -4450.4093 VDWAALS = 22735.3068 EELEC = -189520.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5557E-04 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 10790.000 TEMP(K) = 310.07 PRESS = 0.0 Etot = -137387.9004 EKtot = 31537.0531 EPtot = -168924.9535 BOND = 296.0139 ANGLE = 857.8669 DIHED = 723.6899 1-4 NB = 330.4985 1-4 EEL = -4399.9325 VDWAALS = 22719.6863 EELEC = -189452.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 10800.000 TEMP(K) = 309.14 PRESS = 0.0 Etot = -137313.8237 EKtot = 31442.3709 EPtot = -168756.1946 BOND = 285.2475 ANGLE = 863.5523 DIHED = 728.4712 1-4 NB = 326.8451 1-4 EEL = -4386.8097 VDWAALS = 22402.4948 EELEC = -188975.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ NSTEP = 105000 TIME(PS) = 10810.000 TEMP(K) = 309.64 PRESS = 0.0 Etot = -137413.9924 EKtot = 31494.1187 EPtot = -168908.1111 BOND = 309.2599 ANGLE = 885.9739 DIHED = 739.3527 1-4 NB = 318.4677 1-4 EEL = -4416.9557 VDWAALS = 22547.8846 EELEC = -189292.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7297E-04 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 10820.000 TEMP(K) = 310.77 PRESS = 0.0 Etot = -136965.8521 EKtot = 31609.0169 EPtot = -168574.8690 BOND = 300.1032 ANGLE = 858.3732 DIHED = 727.8535 1-4 NB = 307.2977 1-4 EEL = -4389.0610 VDWAALS = 22660.9384 EELEC = -189040.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ NSTEP = 115000 TIME(PS) = 10830.000 TEMP(K) = 313.18 PRESS = 0.0 Etot = -137022.7416 EKtot = 31853.9949 EPtot = -168876.7365 BOND = 279.4073 ANGLE = 882.3044 DIHED = 711.3056 1-4 NB = 320.6913 1-4 EEL = -4400.4504 VDWAALS = 22298.0173 EELEC = -188968.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 10840.000 TEMP(K) = 310.46 PRESS = 0.0 Etot = -137573.7528 EKtot = 31577.5031 EPtot = -169151.2559 BOND = 289.8418 ANGLE = 865.5488 DIHED = 704.3539 1-4 NB = 333.5622 1-4 EEL = -4402.3945 VDWAALS = 22986.9671 EELEC = -189929.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ NSTEP = 125000 TIME(PS) = 10850.000 TEMP(K) = 308.35 PRESS = 0.0 Etot = -137627.4584 EKtot = 31362.0101 EPtot = -168989.4685 BOND = 312.0079 ANGLE = 867.8777 DIHED = 733.5095 1-4 NB = 324.2931 1-4 EEL = -4383.7854 VDWAALS = 22326.6324 EELEC = -189170.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3937E-04 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 10860.000 TEMP(K) = 311.74 PRESS = 0.0 Etot = -137174.6168 EKtot = 31707.4639 EPtot = -168882.0806 BOND = 319.1505 ANGLE = 848.1784 DIHED = 733.4602 1-4 NB = 322.0790 1-4 EEL = -4394.3626 VDWAALS = 22346.4193 EELEC = -189057.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ NSTEP = 135000 TIME(PS) = 10870.000 TEMP(K) = 310.07 PRESS = 0.0 Etot = -137588.1146 EKtot = 31537.4760 EPtot = -169125.5905 BOND = 316.4069 ANGLE = 869.1196 DIHED = 712.2354 1-4 NB = 322.2088 1-4 EEL = -4426.8589 VDWAALS = 22714.9124 EELEC = -189633.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3341E-04 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 10880.000 TEMP(K) = 312.22 PRESS = 0.0 Etot = -136936.1760 EKtot = 31755.8465 EPtot = -168692.0226 BOND = 314.9951 ANGLE = 873.4514 DIHED = 708.6487 1-4 NB = 323.6604 1-4 EEL = -4424.0521 VDWAALS = 22307.6209 EELEC = -188796.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-04 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 10890.000 TEMP(K) = 310.86 PRESS = 0.0 Etot = -137398.5728 EKtot = 31617.4140 EPtot = -169015.9868 BOND = 312.2705 ANGLE = 841.5380 DIHED = 725.4901 1-4 NB = 319.6693 1-4 EEL = -4399.5718 VDWAALS = 22780.1392 EELEC = -189595.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 10900.000 TEMP(K) = 310.55 PRESS = 0.0 Etot = -137157.1622 EKtot = 31586.3229 EPtot = -168743.4852 BOND = 317.1040 ANGLE = 863.9391 DIHED = 731.3705 1-4 NB = 322.5339 1-4 EEL = -4435.0556 VDWAALS = 22652.0871 EELEC = -189195.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 10910.000 TEMP(K) = 310.54 PRESS = 0.0 Etot = -137589.5437 EKtot = 31584.8510 EPtot = -169174.3947 BOND = 324.0782 ANGLE = 871.4877 DIHED = 735.7502 1-4 NB = 311.9931 1-4 EEL = -4404.4781 VDWAALS = 22145.7071 EELEC = -189158.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-06 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 10920.000 TEMP(K) = 309.09 PRESS = 0.0 Etot = -137471.6041 EKtot = 31437.3324 EPtot = -168908.9364 BOND = 282.2200 ANGLE = 870.4317 DIHED = 738.6967 1-4 NB = 321.2504 1-4 EEL = -4406.3132 VDWAALS = 22625.2689 EELEC = -189340.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-04 ------------------------------------------------------------------------------ NSTEP = 165000 TIME(PS) = 10930.000 TEMP(K) = 308.18 PRESS = 0.0 Etot = -137767.0236 EKtot = 31344.9431 EPtot = -169111.9667 BOND = 324.3760 ANGLE = 887.9066 DIHED = 732.8382 1-4 NB = 315.2777 1-4 EEL = -4426.1550 VDWAALS = 22476.9938 EELEC = -189423.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6851E-04 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 10940.000 TEMP(K) = 311.22 PRESS = 0.0 Etot = -137262.6222 EKtot = 31654.4319 EPtot = -168917.0542 BOND = 312.3255 ANGLE = 834.9092 DIHED = 710.6217 1-4 NB = 323.3205 1-4 EEL = -4394.8559 VDWAALS = 22551.8017 EELEC = -189255.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2748E-04 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 10950.000 TEMP(K) = 309.68 PRESS = 0.0 Etot = -137345.0100 EKtot = 31497.3956 EPtot = -168842.4056 BOND = 289.1115 ANGLE = 872.8250 DIHED = 729.7360 1-4 NB = 318.4386 1-4 EEL = -4395.3540 VDWAALS = 22388.9069 EELEC = -189046.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 10960.000 TEMP(K) = 308.91 PRESS = 0.0 Etot = -137419.7175 EKtot = 31419.7697 EPtot = -168839.4872 BOND = 305.5192 ANGLE = 871.9719 DIHED = 712.6429 1-4 NB = 325.1360 1-4 EEL = -4404.9036 VDWAALS = 22476.6192 EELEC = -189126.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ NSTEP = 185000 TIME(PS) = 10970.000 TEMP(K) = 307.99 PRESS = 0.0 Etot = -137838.6768 EKtot = 31325.9817 EPtot = -169164.6585 BOND = 284.5463 ANGLE = 794.9666 DIHED = 741.1310 1-4 NB = 322.1886 1-4 EEL = -4409.1192 VDWAALS = 22612.1625 EELEC = -189510.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-03 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 10980.000 TEMP(K) = 308.88 PRESS = 0.0 Etot = -138032.9485 EKtot = 31416.4769 EPtot = -169449.4254 BOND = 298.5576 ANGLE = 840.2033 DIHED = 747.3902 1-4 NB = 327.2689 1-4 EEL = -4380.0930 VDWAALS = 22795.7595 EELEC = -190078.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ NSTEP = 195000 TIME(PS) = 10990.000 TEMP(K) = 310.11 PRESS = 0.0 Etot = -137644.3141 EKtot = 31541.1068 EPtot = -169185.4209 BOND = 315.8190 ANGLE = 827.8562 DIHED = 739.3800 1-4 NB = 309.9292 1-4 EEL = -4444.5786 VDWAALS = 22747.2195 EELEC = -189681.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 11000.000 TEMP(K) = 307.31 PRESS = 0.0 Etot = -137568.0588 EKtot = 31256.3433 EPtot = -168824.4020 BOND = 325.3305 ANGLE = 868.6883 DIHED = 721.0977 1-4 NB = 312.3186 1-4 EEL = -4403.7808 VDWAALS = 22697.8896 EELEC = -189345.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6486E-04 ------------------------------------------------------------------------------ NSTEP = 205000 TIME(PS) = 11010.000 TEMP(K) = 311.48 PRESS = 0.0 Etot = -137224.5657 EKtot = 31681.0564 EPtot = -168905.6222 BOND = 335.1771 ANGLE = 840.2434 DIHED = 742.7785 1-4 NB = 326.3243 1-4 EEL = -4423.8218 VDWAALS = 22202.7187 EELEC = -188929.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3464E-04 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 11020.000 TEMP(K) = 310.82 PRESS = 0.0 Etot = -136859.2835 EKtot = 31613.8231 EPtot = -168473.1066 BOND = 319.8627 ANGLE = 863.5408 DIHED = 763.0295 1-4 NB = 321.6687 1-4 EEL = -4385.2110 VDWAALS = 22073.4827 EELEC = -188429.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ NSTEP = 215000 TIME(PS) = 11030.000 TEMP(K) = 309.56 PRESS = 0.0 Etot = -137183.5610 EKtot = 31485.1153 EPtot = -168668.6763 BOND = 320.4229 ANGLE = 882.1527 DIHED = 760.6827 1-4 NB = 325.5248 1-4 EEL = -4419.0260 VDWAALS = 22530.7670 EELEC = -189069.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-04 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 11040.000 TEMP(K) = 308.61 PRESS = 0.0 Etot = -137694.3387 EKtot = 31389.3232 EPtot = -169083.6619 BOND = 323.6042 ANGLE = 847.4111 DIHED = 715.8700 1-4 NB = 316.5691 1-4 EEL = -4383.3347 VDWAALS = 22463.2344 EELEC = -189367.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-03 ------------------------------------------------------------------------------ NSTEP = 225000 TIME(PS) = 11050.000 TEMP(K) = 309.45 PRESS = 0.0 Etot = -137465.9698 EKtot = 31473.9412 EPtot = -168939.9110 BOND = 333.7257 ANGLE = 864.7057 DIHED = 707.0767 1-4 NB = 313.4205 1-4 EEL = -4420.9021 VDWAALS = 22515.0732 EELEC = -189253.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-04 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 11060.000 TEMP(K) = 310.61 PRESS = 0.0 Etot = -137389.1761 EKtot = 31591.8115 EPtot = -168980.9875 BOND = 308.7262 ANGLE = 907.4381 DIHED = 737.8223 1-4 NB = 317.7809 1-4 EEL = -4439.4414 VDWAALS = 22567.8696 EELEC = -189381.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3615E-04 ------------------------------------------------------------------------------ NSTEP = 235000 TIME(PS) = 11070.000 TEMP(K) = 309.33 PRESS = 0.0 Etot = -137630.3118 EKtot = 31462.4870 EPtot = -169092.7988 BOND = 301.3296 ANGLE = 850.1376 DIHED = 742.2989 1-4 NB = 318.5834 1-4 EEL = -4428.5117 VDWAALS = 22892.8227 EELEC = -189769.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7685E-04 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 11080.000 TEMP(K) = 310.29 PRESS = 0.0 Etot = -137166.9544 EKtot = 31560.0785 EPtot = -168727.0329 BOND = 317.9002 ANGLE = 857.2489 DIHED = 731.6531 1-4 NB = 318.3111 1-4 EEL = -4427.8656 VDWAALS = 22394.2906 EELEC = -188918.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4071E-04 ------------------------------------------------------------------------------ NSTEP = 245000 TIME(PS) = 11090.000 TEMP(K) = 307.22 PRESS = 0.0 Etot = -137936.1906 EKtot = 31247.3054 EPtot = -169183.4959 BOND = 281.4618 ANGLE = 825.5442 DIHED = 730.4842 1-4 NB = 314.7034 1-4 EEL = -4403.9837 VDWAALS = 22905.0987 EELEC = -189836.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-05 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 11100.000 TEMP(K) = 310.83 PRESS = 0.0 Etot = -137152.1536 EKtot = 31614.7333 EPtot = -168766.8868 BOND = 306.1320 ANGLE = 845.8758 DIHED = 752.1551 1-4 NB = 318.1872 1-4 EEL = -4392.3020 VDWAALS = 22671.8751 EELEC = -189268.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 50 S T E P S NSTEP = 250000 TIME(PS) = 11100.000 TEMP(K) = 309.94 PRESS = 0.0 Etot = -137407.6772 EKtot = 31524.1215 EPtot = -168931.7987 BOND = 308.4906 ANGLE = 864.8555 DIHED = 731.4616 1-4 NB = 320.5432 1-4 EEL = -4414.2049 VDWAALS = 22556.5664 EELEC = -189299.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 250000 TIME(PS) = 11100.000 TEMP(K) = 1.27 PRESS = 0.0 Etot = 242.1348 EKtot = 128.8070 EPtot = 182.8910 BOND = 15.6717 ANGLE = 21.5997 DIHED = 14.0118 1-4 NB = 6.5484 1-4 EEL = 18.9788 VDWAALS = 209.6004 EELEC = 316.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 5237.30 29.35 | Nonbond 10326.85 57.88 | Bond 1.68 0.01 | Angle 10.86 0.06 | Dihedral 27.03 0.15 | Shake 65.97 0.37 | RunMD 2172.55 12.18 | Other 0.67 0.00 | ------------------------------ | Total 17842.92 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 172.47 0.97 | Build List 987.04 5.53 | --------------------------------- | Total 1159.51 6.50 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 5628.38 31.54 | Exclude Masked 149.33 0.84 | Other 970.17 5.44 | --------------------------------- | Total 6747.88 37.82 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 238.52 1.34 | Grid Charges 175.00 0.98 | Scalar Sum 180.95 1.01 | Gradient Sum 316.47 1.77 | FFT 1502.95 8.42 | --------------------------------- | Total 2413.89 13.53 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 1.25 0.01 | Image Reassign 3.73 0.02 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 5.03 0.03 | Master Setup CPU time: 0.30 seconds | Master NonSetup CPU time: 17893.70 seconds | Master Total CPU time: 17893.99 seconds 4.97 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 18187 seconds | Master Total wall time: 18188 seconds 5.05 hours