------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 10/01/2010 at 16:53:12 | WARNING: Stack usage limited by a hard resource limit of 536870912 bytes! | If segment violations occur, get your sysadmin to increase the limit. [-O]verwriting output File Assignments: | MDIN: equil.in | MDOUT: equil.pmemd11 | INPCRD: samch3w_heat1.rst | PARM: samch3w.prmtop | RESTRT: restrt | REFC: samch3w_heat1.rst | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd | MDINFO: mdinfo Here is the input file: sam water: 100ps MD &cntrl imin = 0, irest = 1, ntx = 5, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10.0, ntr = 1, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 50, dt = 0.002, ntpr = 1, ntwx = 1000, ntwr = 1000 / Fix S atoms 10.0 FIND S * * LIC SEARCH RES 1 225 END END | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | MKL | Largest sphere to fit in unit cell has radius = 24.706 | New format PARM file being parsed. | Version = 1.000 Date = 09/30/10 Time = 10:12:41 | Note: 1-4 EEL scale factors were NOT found in the topology file. | Using default value of 1.2. | Note: 1-4 VDW scale factors were NOT found in the topology file. | Using default value of 2.0. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 23532 NTYPES = 6 NBONH = 18357 MBONA = 4950 NTHETH = 25200 MTHETA = 4725 NPHIH = 37350 MPHIA = 11700 NHPARM = 0 NPARM = 0 NNB = 97976 NRES = 2894 NBONA = 4950 NTHETA = 4725 NPHIA = 11700 NUMBND = 6 NUMANG = 8 NPTRA = 7 NATYP = 6 NPHB = 1 IFBOX = 1 NMXRS = 69 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 11 8 12 | Direct force subcell size = 5.9895 6.1764 5.5242 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 = 1, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 1000, 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 Frozen or restrained atoms: ibelly = 0, ntr = 1 Molecular dynamics: nstlim = 50, nscm = 0, 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 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 65.884 Box Y = 49.411 Box Z = 66.291 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 72 NFFT2 = 50 NFFT3 = 72 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES ----- READING GROUP 1; TITLE: Fix S atoms GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000 ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = S SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = LIC GRP 1 RES 1 TO 225 Number of atoms in this group = 225 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 20.000 ps Number of triangulated 3-point waters found: 2669 Sum of charges from parm topology file = 0.90000000 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 918472 | Integers 1861493 | Nonbonded Pairs Initial Allocation: 7117841 -------------------------------------------------------------------------------- 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 = 0.8313E-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 = 1 TIME(PS) = 20.002 TEMP(K) = 302.68 PRESS = 743.5 Etot = -6420.9272 EKtot = 15710.1975 EPtot = -22131.1247 BOND = 1440.6822 ANGLE = 6599.1777 DIHED = 2497.8553 1-4 NB = 1788.5990 1-4 EEL = -1047.6084 VDWAALS = -5776.3494 EELEC = -27633.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2614.9109 VIRIAL = -849.2328 VOLUME = 215803.3451 Density = 0.9632 Ewald error estimate: 0.3865E-03 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 20.004 TEMP(K) = 296.61 PRESS = 759.7 Etot = -6406.0298 EKtot = 15395.3005 EPtot = -21801.3303 BOND = 1468.7058 ANGLE = 6846.5758 DIHED = 2514.0116 1-4 NB = 1810.8643 1-4 EEL = -1047.1677 VDWAALS = -5754.4587 EELEC = -27640.0585 EHBOND = 0.0000 RESTRAINT = 0.1971 EAMBER (non-restraint) = -21801.5274 EKCMT = 2614.7078 VIRIAL = -925.4193 VOLUME = 215810.4912 Density = 0.9632 Ewald error estimate: 0.4335E-03 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 20.006 TEMP(K) = 289.25 PRESS = 799.8 Etot = -6390.5509 EKtot = 15013.2630 EPtot = -21403.8139 BOND = 1502.9061 ANGLE = 7137.5709 DIHED = 2536.8255 1-4 NB = 1834.9160 1-4 EEL = -1046.1954 VDWAALS = -5724.2974 EELEC = -27646.3162 EHBOND = 0.0000 RESTRAINT = 0.7767 EAMBER (non-restraint) = -21404.5906 EKCMT = 2610.0168 VIRIAL = -1117.0950 VOLUME = 215817.7943 Density = 0.9632 Ewald error estimate: 0.4427E-03 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 20.008 TEMP(K) = 286.36 PRESS = 852.2 Etot = -6386.5783 EKtot = 14863.2753 EPtot = -21249.8536 BOND = 1523.5924 ANGLE = 7213.2002 DIHED = 2559.7225 1-4 NB = 1848.0441 1-4 EEL = -1044.9337 VDWAALS = -5696.9418 EELEC = -27654.2616 EHBOND = 0.0000 RESTRAINT = 1.7243 EAMBER (non-restraint) = -21251.5779 EKCMT = 2609.3895 VIRIAL = -1361.7703 VOLUME = 215825.4836 Density = 0.9631 Ewald error estimate: 0.3878E-03 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 20.010 TEMP(K) = 288.92 PRESS = 907.1 Etot = -6396.6586 EKtot = 14996.0627 EPtot = -21392.7212 BOND = 1518.4654 ANGLE = 7040.5639 DIHED = 2580.2228 1-4 NB = 1847.6240 1-4 EEL = -1043.5853 VDWAALS = -5675.9173 EELEC = -27663.1164 EHBOND = 0.0000 RESTRAINT = 3.0216 EAMBER (non-restraint) = -21395.7428 EKCMT = 2610.9806 VIRIAL = -1616.3637 VOLUME = 215833.6770 Density = 0.9631 Ewald error estimate: 0.3242E-03 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 20.012 TEMP(K) = 292.52 PRESS = 956.7 Etot = -6403.8029 EKtot = 15182.9489 EPtot = -21586.7518 BOND = 1493.8159 ANGLE = 6848.3256 DIHED = 2598.8621 1-4 NB = 1840.7675 1-4 EEL = -1042.4238 VDWAALS = -5659.6734 EELEC = -27671.0748 EHBOND = 0.0000 RESTRAINT = 4.6491 EAMBER (non-restraint) = -21591.4009 EKCMT = 2613.7608 VIRIAL = -1844.9814 VOLUME = 215842.3996 Density = 0.9631 Ewald error estimate: 0.2642E-03 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 20.014 TEMP(K) = 292.55 PRESS = 1001.6 Etot = -6397.3527 EKtot = 15184.6086 EPtot = -21581.9613 BOND = 1464.9195 ANGLE = 6851.6895 DIHED = 2617.5576 1-4 NB = 1836.7675 1-4 EEL = -1041.6952 VDWAALS = -5642.6936 EELEC = -27675.0896 EHBOND = 0.0000 RESTRAINT = 6.5830 EAMBER (non-restraint) = -21588.5443 EKCMT = 2610.1967 VIRIAL = -2057.9541 VOLUME = 215851.6001 Density = 0.9630 Ewald error estimate: 0.3029E-03 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 20.016 TEMP(K) = 288.81 PRESS = 1047.8 Etot = -6380.5444 EKtot = 14990.6590 EPtot = -21371.2033 BOND = 1437.6723 ANGLE = 7046.2302 DIHED = 2636.6185 1-4 NB = 1838.6994 1-4 EEL = -1041.3771 VDWAALS = -5623.0073 EELEC = -27674.8397 EHBOND = 0.0000 RESTRAINT = 8.8003 EAMBER (non-restraint) = -21380.0037 EKCMT = 2613.3673 VIRIAL = -2269.9418 VOLUME = 215861.2333 Density = 0.9630 Ewald error estimate: 0.2354E-03 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 20.018 TEMP(K) = 284.83 PRESS = 1098.0 Etot = -6371.1541 EKtot = 14784.1845 EPtot = -21155.3386 BOND = 1421.8180 ANGLE = 7230.0744 DIHED = 2654.2179 1-4 NB = 1843.2380 1-4 EEL = -1041.4346 VDWAALS = -5602.5773 EELEC = -27671.9276 EHBOND = 0.0000 RESTRAINT = 11.2526 EAMBER (non-restraint) = -21166.5912 EKCMT = 2615.4533 VIRIAL = -2502.3211 VOLUME = 215871.3109 Density = 0.9629 Ewald error estimate: 0.2961E-03 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 20.020 TEMP(K) = 283.42 PRESS = 1152.6 Etot = -6372.4944 EKtot = 14710.5193 EPtot = -21083.0137 BOND = 1430.4759 ANGLE = 7245.3181 DIHED = 2670.4533 1-4 NB = 1847.5573 1-4 EEL = -1041.6257 VDWAALS = -5583.8591 EELEC = -27665.2506 EHBOND = 0.0000 RESTRAINT = 13.9170 EAMBER (non-restraint) = -21096.9307 EKCMT = 2607.4635 VIRIAL = -2764.8347 VOLUME = 215881.8728 Density = 0.9629 Ewald error estimate: 0.2225E-03 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 20.022 TEMP(K) = 284.06 PRESS = 1210.8 Etot = -6379.0643 EKtot = 14743.7404 EPtot = -21122.8047 BOND = 1468.4727 ANGLE = 7115.1815 DIHED = 2687.8459 1-4 NB = 1851.7331 1-4 EEL = -1041.7542 VDWAALS = -5566.4154 EELEC = -27654.6059 EHBOND = 0.0000 RESTRAINT = 16.7375 EAMBER (non-restraint) = -21139.5422 EKCMT = 2598.2135 VIRIAL = -3045.8114 VOLUME = 215892.9604 Density = 0.9628 Ewald error estimate: 0.1571E-03 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 20.024 TEMP(K) = 283.73 PRESS = 1275.4 Etot = -6382.6838 EKtot = 14726.7438 EPtot = -21109.4276 BOND = 1519.9751 ANGLE = 7011.4094 DIHED = 2710.3615 1-4 NB = 1857.0698 1-4 EEL = -1041.5514 VDWAALS = -5545.0392 EELEC = -27641.3486 EHBOND = 0.0000 RESTRAINT = 19.6958 EAMBER (non-restraint) = -21129.1234 EKCMT = 2588.6991 VIRIAL = -3356.6063 VOLUME = 215904.6094 Density = 0.9628 Ewald error estimate: 0.1102E-03 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 20.026 TEMP(K) = 280.64 PRESS = 1348.7 Etot = -6379.0817 EKtot = 14566.5784 EPtot = -20945.6602 BOND = 1552.4448 ANGLE = 7061.1547 DIHED = 2738.4773 1-4 NB = 1862.8344 1-4 EEL = -1040.9088 VDWAALS = -5517.0817 EELEC = -27625.3604 EHBOND = 0.0000 RESTRAINT = 22.7795 EAMBER (non-restraint) = -20968.4397 EKCMT = 2581.7740 VIRIAL = -3705.7450 VOLUME = 215916.8807 Density = 0.9627 Ewald error estimate: 0.6818E-04 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 20.028 TEMP(K) = 276.25 PRESS = 1426.8 Etot = -6368.8315 EKtot = 14338.7734 EPtot = -20707.6048 BOND = 1542.1690 ANGLE = 7222.7772 DIHED = 2768.5357 1-4 NB = 1868.3329 1-4 EEL = -1040.0326 VDWAALS = -5486.0969 EELEC = -27609.2202 EHBOND = 0.0000 RESTRAINT = 25.9301 EAMBER (non-restraint) = -20733.5349 EKCMT = 2578.9601 VIRIAL = -4073.1660 VOLUME = 215929.8589 Density = 0.9627 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 20.030 TEMP(K) = 273.45 PRESS = 1493.2 Etot = -6357.0317 EKtot = 14193.0852 EPtot = -20550.1169 BOND = 1497.6412 ANGLE = 7348.5539 DIHED = 2795.0401 1-4 NB = 1872.1802 1-4 EEL = -1039.1944 VDWAALS = -5459.9013 EELEC = -27593.5629 EHBOND = 0.0000 RESTRAINT = 29.1263 EAMBER (non-restraint) = -20579.2432 EKCMT = 2572.4410 VIRIAL = -4389.7246 VOLUME = 215943.5902 Density = 0.9626 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 20.032 TEMP(K) = 273.41 PRESS = 1544.0 Etot = -6355.8253 EKtot = 14191.2776 EPtot = -20547.1029 BOND = 1453.4757 ANGLE = 7339.0109 DIHED = 2814.4376 1-4 NB = 1872.3650 1-4 EEL = -1038.4945 VDWAALS = -5441.9881 EELEC = -27578.2558 EHBOND = 0.0000 RESTRAINT = 32.3464 EAMBER (non-restraint) = -20579.4492 EKCMT = 2563.2014 VIRIAL = -4636.2615 VOLUME = 215957.9620 Density = 0.9626 Ewald error estimate: 0.7871E-05 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 20.034 TEMP(K) = 274.92 PRESS = 1581.0 Etot = -6361.8037 EKtot = 14269.4467 EPtot = -20631.2505 BOND = 1437.1794 ANGLE = 7236.0776 DIHED = 2827.0546 1-4 NB = 1868.3858 1-4 EEL = -1038.0047 VDWAALS = -5430.8583 EELEC = -27566.6771 EHBOND = 0.0000 RESTRAINT = 35.5921 EAMBER (non-restraint) = -20666.8426 EKCMT = 2554.1480 VIRIAL = -4818.3180 VOLUME = 215972.8240 Density = 0.9625 Ewald error estimate: 0.7447E-04 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 20.036 TEMP(K) = 275.95 PRESS = 1604.6 Etot = -6359.7988 EKtot = 14323.0543 EPtot = -20682.8531 BOND = 1453.2742 ANGLE = 7151.2851 DIHED = 2835.0554 1-4 NB = 1861.4094 1-4 EEL = -1037.6567 VDWAALS = -5423.3706 EELEC = -27561.6974 EHBOND = 0.0000 RESTRAINT = 38.8474 EAMBER (non-restraint) = -20721.7005 EKCMT = 2547.4094 VIRIAL = -4935.6308 VOLUME = 215988.0433 Density = 0.9624 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 20.038 TEMP(K) = 275.13 PRESS = 1618.8 Etot = -6359.0132 EKtot = 14280.4794 EPtot = -20639.4926 BOND = 1490.3369 ANGLE = 7149.5819 DIHED = 2840.4369 1-4 NB = 1855.2640 1-4 EEL = -1037.4125 VDWAALS = -5417.6192 EELEC = -27562.1822 EHBOND = 0.0000 RESTRAINT = 42.1016 EAMBER (non-restraint) = -20681.5942 EKCMT = 2547.6533 VIRIAL = -5002.1646 VOLUME = 216003.4910 Density = 0.9623 Ewald error estimate: 0.1383E-03 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 20.040 TEMP(K) = 273.13 PRESS = 1628.5 Etot = -6358.6932 EKtot = 14176.6351 EPtot = -20535.3283 BOND = 1529.8963 ANGLE = 7206.3445 DIHED = 2844.7892 1-4 NB = 1853.7502 1-4 EEL = -1037.1986 VDWAALS = -5410.8710 EELEC = -27567.3670 EHBOND = 0.0000 RESTRAINT = 45.3281 EAMBER (non-restraint) = -20580.6564 EKCMT = 2550.8942 VIRIAL = -5044.6760 VOLUME = 216019.0766 Density = 0.9623 Ewald error estimate: 0.1352E-03 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 20.042 TEMP(K) = 271.61 PRESS = 1634.8 Etot = -6358.3449 EKtot = 14097.9555 EPtot = -20456.3004 BOND = 1551.5205 ANGLE = 7256.2636 DIHED = 2848.7835 1-4 NB = 1856.6144 1-4 EEL = -1036.7863 VDWAALS = -5407.3573 EELEC = -27573.8684 EHBOND = 0.0000 RESTRAINT = 48.5296 EAMBER (non-restraint) = -20504.8300 EKCMT = 2554.7884 VIRIAL = -5070.7949 VOLUME = 216034.7568 Density = 0.9622 Ewald error estimate: 0.1697E-03 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 20.044 TEMP(K) = 271.64 PRESS = 1638.8 Etot = -6360.3857 EKtot = 14099.4519 EPtot = -20459.8376 BOND = 1543.8502 ANGLE = 7259.0593 DIHED = 2853.5867 1-4 NB = 1858.3277 1-4 EEL = -1036.0787 VDWAALS = -5411.6587 EELEC = -27578.6354 EHBOND = 0.0000 RESTRAINT = 51.7114 EAMBER (non-restraint) = -20511.5490 EKCMT = 2560.2488 VIRIAL = -5084.3689 VOLUME = 216050.4990 Density = 0.9621 Ewald error estimate: 0.1456E-03 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 20.046 TEMP(K) = 272.86 PRESS = 1642.0 Etot = -6356.8594 EKtot = 14162.6930 EPtot = -20519.5524 BOND = 1509.4341 ANGLE = 7236.7285 DIHED = 2860.1894 1-4 NB = 1854.9365 1-4 EEL = -1035.2112 VDWAALS = -5422.9624 EELEC = -27577.5382 EHBOND = 0.0000 RESTRAINT = 54.8709 EAMBER (non-restraint) = -20574.4233 EKCMT = 2561.9459 VIRIAL = -5098.3446 VOLUME = 216066.2805 Density = 0.9621 Ewald error estimate: 0.7614E-04 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 20.048 TEMP(K) = 273.88 PRESS = 1654.1 Etot = -6346.1148 EKtot = 14215.4981 EPtot = -20561.6129 BOND = 1476.0938 ANGLE = 7225.2496 DIHED = 2868.3310 1-4 NB = 1847.6791 1-4 EEL = -1034.3482 VDWAALS = -5432.5711 EELEC = -27570.0897 EHBOND = 0.0000 RESTRAINT = 58.0428 EAMBER (non-restraint) = -20619.6556 EKCMT = 2569.8601 VIRIAL = -5147.2683 VOLUME = 216082.0943 Density = 0.9620 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 20.050 TEMP(K) = 273.43 PRESS = 1672.7 Etot = -6335.9532 EKtot = 14192.0212 EPtot = -20527.9744 BOND = 1473.7647 ANGLE = 7245.2441 DIHED = 2877.1088 1-4 NB = 1841.3985 1-4 EEL = -1033.6272 VDWAALS = -5436.9215 EELEC = -27556.1237 EHBOND = 0.0000 RESTRAINT = 61.1819 EAMBER (non-restraint) = -20589.1563 EKCMT = 2574.8718 VIRIAL = -5229.8331 VOLUME = 216098.0256 Density = 0.9619 Ewald error estimate: 0.2219E-05 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 20.052 TEMP(K) = 271.94 PRESS = 1689.6 Etot = -6327.0500 EKtot = 14115.1451 EPtot = -20442.1951 BOND = 1507.2237 ANGLE = 7267.7946 DIHED = 2883.3915 1-4 NB = 1840.1338 1-4 EEL = -1033.2173 VDWAALS = -5436.3520 EELEC = -27535.4558 EHBOND = 0.0000 RESTRAINT = 64.2863 EAMBER (non-restraint) = -20506.4815 EKCMT = 2570.9743 VIRIAL = -5312.7960 VOLUME = 216114.1377 Density = 0.9619 Ewald error estimate: 0.7472E-04 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 20.054 TEMP(K) = 270.90 PRESS = 1693.7 Etot = -6323.3815 EKtot = 14060.8719 EPtot = -20384.2535 BOND = 1551.3872 ANGLE = 7250.2564 DIHED = 2885.4753 1-4 NB = 1843.1124 1-4 EEL = -1033.1746 VDWAALS = -5435.5592 EELEC = -27513.0740 EHBOND = 0.0000 RESTRAINT = 67.3229 EAMBER (non-restraint) = -20451.5764 EKCMT = 2562.7194 VIRIAL = -5341.2034 VOLUME = 216130.4132 Density = 0.9618 Ewald error estimate: 0.1057E-03 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 20.056 TEMP(K) = 270.85 PRESS = 1685.3 Etot = -6332.2167 EKtot = 14058.2956 EPtot = -20390.5123 BOND = 1571.5793 ANGLE = 7200.6757 DIHED = 2882.7618 1-4 NB = 1847.7174 1-4 EEL = -1033.3080 VDWAALS = -5437.1720 EELEC = -27493.0485 EHBOND = 0.0000 RESTRAINT = 70.2820 EAMBER (non-restraint) = -20460.7942 EKCMT = 2554.0814 VIRIAL = -5311.1603 VOLUME = 216146.7303 Density = 0.9617 Ewald error estimate: 0.1123E-03 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 20.058 TEMP(K) = 271.62 PRESS = 1673.2 Etot = -6327.4722 EKtot = 14098.2906 EPtot = -20425.7628 BOND = 1557.5574 ANGLE = 7171.7078 DIHED = 2876.5688 1-4 NB = 1849.4067 1-4 EEL = -1033.5034 VDWAALS = -5439.8636 EELEC = -27480.7419 EHBOND = 0.0000 RESTRAINT = 73.1053 EAMBER (non-restraint) = -20498.8681 EKCMT = 2548.6320 VIRIAL = -5260.5719 VOLUME = 216162.9675 Density = 0.9616 Ewald error estimate: 0.1569E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 20.060 TEMP(K) = 272.24 PRESS = 1664.3 Etot = -6318.1355 EKtot = 14130.6593 EPtot = -20448.7948 BOND = 1531.6202 ANGLE = 7182.0769 DIHED = 2868.5063 1-4 NB = 1844.9677 1-4 EEL = -1033.6796 VDWAALS = -5442.2615 EELEC = -27475.8096 EHBOND = 0.0000 RESTRAINT = 75.7849 EAMBER (non-restraint) = -20524.5797 EKCMT = 2544.5790 VIRIAL = -5223.7701 VOLUME = 216179.0890 Density = 0.9616 Ewald error estimate: 0.1665E-03 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 20.062 TEMP(K) = 272.70 PRESS = 1662.2 Etot = -6310.4878 EKtot = 14154.5928 EPtot = -20465.0806 BOND = 1517.1537 ANGLE = 7199.3477 DIHED = 2858.8572 1-4 NB = 1836.5566 1-4 EEL = -1033.6971 VDWAALS = -5443.1718 EELEC = -27478.3894 EHBOND = 0.0000 RESTRAINT = 78.2624 EAMBER (non-restraint) = -20543.3430 EKCMT = 2539.6440 VIRIAL = -5219.2989 VOLUME = 216195.1260 Density = 0.9615 Ewald error estimate: 0.1813E-03 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 20.064 TEMP(K) = 273.73 PRESS = 1668.8 Etot = -6297.2726 EKtot = 14207.9702 EPtot = -20505.2428 BOND = 1512.1086 ANGLE = 7184.7373 DIHED = 2848.5776 1-4 NB = 1828.3182 1-4 EEL = -1033.5851 VDWAALS = -5442.7882 EELEC = -27483.1424 EHBOND = 0.0000 RESTRAINT = 80.5313 EAMBER (non-restraint) = -20585.7741 EKCMT = 2534.4440 VIRIAL = -5255.8225 VOLUME = 216211.1437 Density = 0.9614 Ewald error estimate: 0.1109E-03 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 20.066 TEMP(K) = 274.74 PRESS = 1679.4 Etot = -6295.8870 EKtot = 14260.0188 EPtot = -20555.9058 BOND = 1501.0208 ANGLE = 7158.5227 DIHED = 2839.8504 1-4 NB = 1823.0279 1-4 EEL = -1033.4440 VDWAALS = -5441.0252 EELEC = -27486.4528 EHBOND = 0.0000 RESTRAINT = 82.5943 EAMBER (non-restraint) = -20638.5002 EKCMT = 2529.3626 VIRIAL = -5311.3226 VOLUME = 216227.2260 Density = 0.9614 Ewald error estimate: 0.1061E-03 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 20.068 TEMP(K) = 274.58 PRESS = 1689.1 Etot = -6304.8339 EKtot = 14252.1639 EPtot = -20556.9977 BOND = 1485.9032 ANGLE = 7173.8961 DIHED = 2833.9818 1-4 NB = 1821.7688 1-4 EEL = -1033.3954 VDWAALS = -5438.0075 EELEC = -27485.6126 EHBOND = 0.0000 RESTRAINT = 84.4680 EAMBER (non-restraint) = -20641.4657 EKCMT = 2524.2066 VIRIAL = -5361.9834 VOLUME = 216243.4125 Density = 0.9613 Ewald error estimate: 0.9115E-04 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 20.070 TEMP(K) = 272.57 PRESS = 1699.0 Etot = -6312.1198 EKtot = 14147.6213 EPtot = -20459.7412 BOND = 1480.1750 ANGLE = 7264.5190 DIHED = 2830.7370 1-4 NB = 1824.7281 1-4 EEL = -1033.4662 VDWAALS = -5433.1554 EELEC = -27479.4056 EHBOND = 0.0000 RESTRAINT = 86.1270 EAMBER (non-restraint) = -20545.8682 EKCMT = 2521.1207 VIRIAL = -5412.1278 VOLUME = 216259.6929 Density = 0.9612 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 20.072 TEMP(K) = 269.93 PRESS = 1691.0 Etot = -6308.6616 EKtot = 14010.5807 EPtot = -20319.2423 BOND = 1492.6757 ANGLE = 7378.9071 DIHED = 2828.3507 1-4 NB = 1830.9854 1-4 EEL = -1033.6701 VDWAALS = -5433.6533 EELEC = -27470.4301 EHBOND = 0.0000 RESTRAINT = 87.5922 EAMBER (non-restraint) = -20406.8345 EKCMT = 2520.1311 VIRIAL = -5376.2432 VOLUME = 216276.0706 Density = 0.9611 Ewald error estimate: 0.1812E-03 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 20.074 TEMP(K) = 269.28 PRESS = 1650.2 Etot = -6300.3281 EKtot = 13976.9804 EPtot = -20277.3085 BOND = 1509.9625 ANGLE = 7403.8576 DIHED = 2824.2705 1-4 NB = 1837.6315 1-4 EEL = -1033.9992 VDWAALS = -5444.4849 EELEC = -27463.3714 EHBOND = 0.0000 RESTRAINT = 88.8250 EAMBER (non-restraint) = -20366.1335 EKCMT = 2518.7552 VIRIAL = -5187.8941 VOLUME = 216292.3721 Density = 0.9611 Ewald error estimate: 0.2199E-03 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 20.076 TEMP(K) = 271.70 PRESS = 1586.7 Etot = -6298.8804 EKtot = 14102.5555 EPtot = -20401.4359 BOND = 1506.1740 ANGLE = 7302.4091 DIHED = 2818.4381 1-4 NB = 1842.1053 1-4 EEL = -1034.4286 VDWAALS = -5462.7740 EELEC = -27463.3006 EHBOND = 0.0000 RESTRAINT = 89.9406 EAMBER (non-restraint) = -20491.3765 EKCMT = 2520.6841 VIRIAL = -4889.8004 VOLUME = 216308.2817 Density = 0.9610 Ewald error estimate: 0.2507E-03 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 20.078 TEMP(K) = 275.27 PRESS = 1533.0 Etot = -6298.3118 EKtot = 14287.9489 EPtot = -20586.2607 BOND = 1481.0298 ANGLE = 7169.9349 DIHED = 2813.5960 1-4 NB = 1844.0380 1-4 EEL = -1034.8288 VDWAALS = -5477.5849 EELEC = -27473.3990 EHBOND = 0.0000 RESTRAINT = 90.9533 EAMBER (non-restraint) = -20677.2140 EKCMT = 2523.9946 VIRIAL = -4636.1490 VOLUME = 216323.5796 Density = 0.9609 Ewald error estimate: 0.1531E-03 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 20.080 TEMP(K) = 276.96 PRESS = 1504.2 Etot = -6293.5896 EKtot = 14375.3228 EPtot = -20668.9125 BOND = 1454.9352 ANGLE = 7137.6062 DIHED = 2812.0332 1-4 NB = 1845.5326 1-4 EEL = -1035.0916 VDWAALS = -5483.6186 EELEC = -27492.2178 EHBOND = 0.0000 RESTRAINT = 91.9082 EAMBER (non-restraint) = -20760.8207 EKCMT = 2524.9560 VIRIAL = -4501.0968 VOLUME = 216338.3603 Density = 0.9609 Ewald error estimate: 0.1474E-03 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 20.082 TEMP(K) = 276.01 PRESS = 1492.8 Etot = -6284.0555 EKtot = 14326.0364 EPtot = -20610.0919 BOND = 1441.3159 ANGLE = 7229.2304 DIHED = 2813.2109 1-4 NB = 1848.3573 1-4 EEL = -1035.2314 VDWAALS = -5484.6826 EELEC = -27515.1117 EHBOND = 0.0000 RESTRAINT = 92.8193 EAMBER (non-restraint) = -20702.9112 EKCMT = 2526.8612 VIRIAL = -4446.6404 VOLUME = 216352.8640 Density = 0.9608 Ewald error estimate: 0.5684E-04 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 20.084 TEMP(K) = 274.54 PRESS = 1486.2 Etot = -6276.3785 EKtot = 14249.6211 EPtot = -20525.9996 BOND = 1439.2169 ANGLE = 7335.3201 DIHED = 2815.1147 1-4 NB = 1851.0660 1-4 EEL = -1035.4478 VDWAALS = -5486.8536 EELEC = -27538.1292 EHBOND = 0.0000 RESTRAINT = 93.7134 EAMBER (non-restraint) = -20619.7130 EKCMT = 2528.2865 VIRIAL = -4414.9095 VOLUME = 216367.2592 Density = 0.9607 Ewald error estimate: 0.6186E-04 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 20.086 TEMP(K) = 274.80 PRESS = 1475.6 Etot = -6281.8561 EKtot = 14263.4218 EPtot = -20545.2778 BOND = 1440.7142 ANGLE = 7337.7917 DIHED = 2815.8813 1-4 NB = 1850.8416 1-4 EEL = -1035.8676 VDWAALS = -5492.9257 EELEC = -27556.3212 EHBOND = 0.0000 RESTRAINT = 94.6078 EAMBER (non-restraint) = -20639.8857 EKCMT = 2529.2021 VIRIAL = -4364.5368 VOLUME = 216381.5918 Density = 0.9607 Ewald error estimate: 0.6248E-04 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 20.088 TEMP(K) = 276.91 PRESS = 1458.1 Etot = -6301.1916 EKtot = 14372.6951 EPtot = -20673.8868 BOND = 1444.8915 ANGLE = 7224.1048 DIHED = 2815.6197 1-4 NB = 1848.2781 1-4 EEL = -1036.5867 VDWAALS = -5500.1948 EELEC = -27565.4621 EHBOND = 0.0000 RESTRAINT = 95.4627 EAMBER (non-restraint) = -20769.3495 EKCMT = 2527.8584 VIRIAL = -4284.5746 VOLUME = 216395.8222 Density = 0.9606 Ewald error estimate: 0.9060E-05 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 20.090 TEMP(K) = 278.55 PRESS = 1433.6 Etot = -6314.0983 EKtot = 14457.7564 EPtot = -20771.8547 BOND = 1465.4126 ANGLE = 7113.1335 DIHED = 2815.3862 1-4 NB = 1846.9656 1-4 EEL = -1037.5858 VDWAALS = -5506.3774 EELEC = -27565.1040 EHBOND = 0.0000 RESTRAINT = 96.3146 EAMBER (non-restraint) = -20868.1693 EKCMT = 2519.9198 VIRIAL = -4178.7113 VOLUME = 216409.8846 Density = 0.9605 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 20.092 TEMP(K) = 277.68 PRESS = 1417.9 Etot = -6307.6130 EKtot = 14412.9980 EPtot = -20720.6110 BOND = 1505.7945 ANGLE = 7112.4557 DIHED = 2816.3122 1-4 NB = 1849.1116 1-4 EEL = -1038.8125 VDWAALS = -5508.9767 EELEC = -27553.6349 EHBOND = 0.0000 RESTRAINT = 97.1390 EAMBER (non-restraint) = -20817.7500 EKCMT = 2526.3602 VIRIAL = -4099.1670 VOLUME = 216423.7120 Density = 0.9605 Ewald error estimate: 0.2863E-05 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 20.094 TEMP(K) = 275.57 PRESS = 1405.1 Etot = -6297.9246 EKtot = 14303.2884 EPtot = -20601.2130 BOND = 1537.9224 ANGLE = 7178.8617 DIHED = 2816.9666 1-4 NB = 1852.7540 1-4 EEL = -1040.0718 VDWAALS = -5511.6718 EELEC = -27533.8664 EHBOND = 0.0000 RESTRAINT = 97.8924 EAMBER (non-restraint) = -20699.1054 EKCMT = 2533.5556 VIRIAL = -4032.7196 VOLUME = 216437.3884 Density = 0.9604 Ewald error estimate: 0.7588E-04 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 20.096 TEMP(K) = 275.02 PRESS = 1390.2 Etot = -6289.4728 EKtot = 14274.6199 EPtot = -20564.0926 BOND = 1534.5301 ANGLE = 7199.7568 DIHED = 2815.8368 1-4 NB = 1855.3791 1-4 EEL = -1041.0555 VDWAALS = -5517.7590 EELEC = -27509.3832 EHBOND = 0.0000 RESTRAINT = 98.6023 EAMBER (non-restraint) = -20662.6949 EKCMT = 2536.3401 VIRIAL = -3960.8270 VOLUME = 216450.9424 Density = 0.9604 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 20.098 TEMP(K) = 276.67 PRESS = 1371.3 Etot = -6289.7196 EKtot = 14360.2721 EPtot = -20649.9917 BOND = 1502.6718 ANGLE = 7133.5572 DIHED = 2813.2222 1-4 NB = 1856.0388 1-4 EEL = -1041.6855 VDWAALS = -5527.1304 EELEC = -27485.9186 EHBOND = 0.0000 RESTRAINT = 99.2529 EAMBER (non-restraint) = -20749.2446 EKCMT = 2540.8432 VIRIAL = -3868.4329 VOLUME = 216464.3536 Density = 0.9603 Ewald error estimate: 0.1754E-05 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 277.96 PRESS = 1355.8 Etot = -6298.0370 EKtot = 14427.1808 EPtot = -20725.2178 BOND = 1482.1306 ANGLE = 7070.5315 DIHED = 2810.9658 1-4 NB = 1856.5657 1-4 EEL = -1041.8952 VDWAALS = -5534.0919 EELEC = -27469.2246 EHBOND = 0.0000 RESTRAINT = 99.8002 EAMBER (non-restraint) = -20825.0180 EKCMT = 2537.3943 VIRIAL = -3799.5612 VOLUME = 216477.5833 Density = 0.9602 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 50 S T E P S NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 277.85 PRESS = 1427.0 Etot = -6338.6911 EKtot = 14421.9072 EPtot = -20760.5983 BOND = 1493.1538 ANGLE = 7170.0728 DIHED = 2777.8059 1-4 NB = 1845.8949 1-4 EEL = -1037.9407 VDWAALS = -5506.2525 EELEC = -27559.5591 EHBOND = 0.0000 RESTRAINT = 56.2266 EAMBER (non-restraint) = -20816.8249 EKCMT = 2559.4053 VIRIAL = -4099.9990 VOLUME = 216116.6033 Density = 0.9618 Ewald error estimate: 0.1413E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 7.40 PRESS = 280.6 Etot = 39.2519 EKtot = 384.3232 EPtot = 413.0247 BOND = 38.4490 ANGLE = 144.3992 DIHED = 105.6793 1-4 NB = 14.9427 1-4 EEL = 4.0428 VDWAALS = 95.4818 EELEC = 68.5538 EHBOND = 0.0000 RESTRAINT = 34.7137 EAMBER (non-restraint) = 378.3110 EKCMT = 32.5044 VIRIAL = 1337.0327 VOLUME = 211.6835 Density = 0.0009 Ewald error estimate: 0.1150E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 17.88 94.18 | Bond 0.01 0.05 | Angle 0.18 0.95 | Dihedral 0.43 2.29 | Shake 0.07 0.35 | RunMD 0.41 2.18 | Other 0.00 0.00 | ------------------------------ | Total 18.99 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.01 0.07 | Build List 2.63 13.86 | --------------------------------- | Total 2.65 13.94 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 13.25 69.78 | Exclude Masked 0.28 1.50 | Other 0.10 0.51 | --------------------------------- | Total 13.63 71.79 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.10 0.55 | Grid Charges 0.18 0.93 | Scalar Sum 0.27 1.41 | Gradient Sum 0.29 1.51 | FFT 0.77 4.05 | --------------------------------- | Total 1.60 8.45 | Setup CPU time: 0.30 seconds | NonSetup CPU time: 18.99 seconds | Total CPU time: 19.29 seconds 0.01 hours | Setup wall time: 0 seconds | NonSetup wall time: 19 seconds | Total wall time: 19 seconds 0.01 hours