------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 10/01/2010 at 16:55:37 | 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.pmemd12_2010-10-01.cuda_DPDP | 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 |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | Duncan Poole (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [DPDP] - All Double Precision. | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA Capable Devices Detected: 2 | CUDA Device ID in use: 0 | CUDA Device Name: Tesla C2050 | CUDA Device Global Mem Size: 3071 MB | CUDA Device Num Multiprocessors: 14 | CUDA Device Core Freq: 1.15 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | MKL | CUDA | 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 = -1.00000 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 | GPU memory information: | KB of GPU memory in use: 290036 | KB of CPU memory in use: 34104 -------------------------------------------------------------------------------- 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 = 1 TIME(PS) = 20.002 TEMP(K) = 302.77 PRESS = 743.5 Etot = -6415.9221 EKtot = 15715.2028 EPtot = -22131.1249 BOND = 1440.6822 ANGLE = 6599.1777 DIHED = 2497.8553 1-4 NB = 1788.5990 1-4 EEL = -1047.6084 VDWAALS = -5776.3493 EELEC = -27633.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2614.9109 VIRIAL = -849.2396 VOLUME = 215803.3451 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 20.004 TEMP(K) = 296.89 PRESS = 758.4 Etot = -6386.2535 EKtot = 15409.7898 EPtot = -21796.0433 BOND = 1469.3475 ANGLE = 6850.6140 DIHED = 2514.1470 1-4 NB = 1811.3825 1-4 EEL = -1047.1507 VDWAALS = -5755.4277 EELEC = -27639.1554 EHBOND = 0.0000 RESTRAINT = 0.1995 EAMBER (non-restraint) = -21796.2428 EKCMT = 2612.0581 VIRIAL = -921.6509 VOLUME = 215810.4912 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 20.006 TEMP(K) = 289.63 PRESS = 798.2 Etot = -6360.2030 EKtot = 15032.8548 EPtot = -21393.0578 BOND = 1505.5038 ANGLE = 7145.9191 DIHED = 2536.9364 1-4 NB = 1835.5832 1-4 EEL = -1046.1382 VDWAALS = -5725.4223 EELEC = -27646.2379 EHBOND = 0.0000 RESTRAINT = 0.7982 EAMBER (non-restraint) = -21393.8560 EKCMT = 2602.6280 VIRIAL = -1116.8604 VOLUME = 215817.7810 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 20.008 TEMP(K) = 286.58 PRESS = 852.3 Etot = -6358.1862 EKtot = 14874.5320 EPtot = -21232.7181 BOND = 1527.6984 ANGLE = 7226.6306 DIHED = 2559.9610 1-4 NB = 1847.9009 1-4 EEL = -1044.8180 VDWAALS = -5697.7435 EELEC = -27654.1629 EHBOND = 0.0000 RESTRAINT = 1.8155 EAMBER (non-restraint) = -21234.5336 EKCMT = 2603.6656 VIRIAL = -1367.8200 VOLUME = 215825.4546 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 20.010 TEMP(K) = 288.90 PRESS = 906.0 Etot = -6379.2554 EKtot = 14995.1233 EPtot = -21374.3787 BOND = 1522.1603 ANGLE = 7054.3673 DIHED = 2580.1424 1-4 NB = 1846.3439 1-4 EEL = -1043.5165 VDWAALS = -5677.7214 EELEC = -27659.4546 EHBOND = 0.0000 RESTRAINT = 3.2999 EAMBER (non-restraint) = -21377.6786 EKCMT = 2600.4877 VIRIAL = -1621.7706 VOLUME = 215833.6486 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 20.012 TEMP(K) = 292.40 PRESS = 954.6 Etot = -6403.7615 EKtot = 15177.0173 EPtot = -21580.7788 BOND = 1498.1939 ANGLE = 6846.1850 DIHED = 2598.3366 1-4 NB = 1838.6102 1-4 EEL = -1042.4103 VDWAALS = -5663.1734 EELEC = -27661.8533 EHBOND = 0.0000 RESTRAINT = 5.3324 EAMBER (non-restraint) = -21586.1112 EKCMT = 2597.3325 VIRIAL = -1851.5874 VOLUME = 215842.3607 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 20.014 TEMP(K) = 292.28 PRESS = 1000.5 Etot = -6408.5668 EKtot = 15170.5750 EPtot = -21579.1419 BOND = 1469.1336 ANGLE = 6843.4716 DIHED = 2616.7482 1-4 NB = 1834.9174 1-4 EEL = -1041.7390 VDWAALS = -5647.7895 EELEC = -27661.9272 EHBOND = 0.0000 RESTRAINT = 8.0430 EAMBER (non-restraint) = -21587.1849 EKCMT = 2596.7875 VIRIAL = -2066.2254 VOLUME = 215851.5410 Density = 0.9630 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 20.016 TEMP(K) = 288.27 PRESS = 1047.3 Etot = -6396.0877 EKtot = 14962.3696 EPtot = -21358.4573 BOND = 1445.6592 ANGLE = 7040.4519 DIHED = 2635.2664 1-4 NB = 1837.8858 1-4 EEL = -1041.5229 VDWAALS = -5628.3498 EELEC = -27659.4639 EHBOND = 0.0000 RESTRAINT = 11.6160 EAMBER (non-restraint) = -21370.0734 EKCMT = 2595.4066 VIRIAL = -2285.7269 VOLUME = 215861.1636 Density = 0.9630 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 20.018 TEMP(K) = 283.99 PRESS = 1098.3 Etot = -6381.7380 EKtot = 14740.5634 EPtot = -21122.3014 BOND = 1432.0148 ANGLE = 7235.9554 DIHED = 2652.4272 1-4 NB = 1843.8716 1-4 EEL = -1041.6164 VDWAALS = -5607.8494 EELEC = -27653.4216 EHBOND = 0.0000 RESTRAINT = 16.3170 EAMBER (non-restraint) = -21138.6185 EKCMT = 2590.6330 VIRIAL = -2528.6930 VOLUME = 215871.2366 Density = 0.9629 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 20.020 TEMP(K) = 282.45 PRESS = 1156.4 Etot = -6382.1198 EKtot = 14660.1728 EPtot = -21042.2925 BOND = 1441.2548 ANGLE = 7254.7498 DIHED = 2668.8054 1-4 NB = 1848.8735 1-4 EEL = -1041.8227 VDWAALS = -5589.6421 EELEC = -27647.0012 EHBOND = 0.0000 RESTRAINT = 22.4900 EAMBER (non-restraint) = -21064.7825 EKCMT = 2594.4159 VIRIAL = -2795.8713 VOLUME = 215881.8018 Density = 0.9629 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 20.022 TEMP(K) = 283.16 PRESS = 1218.7 Etot = -6388.9670 EKtot = 14697.3418 EPtot = -21086.3089 BOND = 1474.7515 ANGLE = 7122.5932 DIHED = 2687.2182 1-4 NB = 1852.8921 1-4 EEL = -1041.8800 VDWAALS = -5571.6349 EELEC = -27640.8865 EHBOND = 0.0000 RESTRAINT = 30.6375 EAMBER (non-restraint) = -21116.9464 EKCMT = 2589.4457 VIRIAL = -3091.2747 VOLUME = 215892.9266 Density = 0.9628 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 20.024 TEMP(K) = 283.23 PRESS = 1287.9 Etot = -6380.6042 EKtot = 14700.9399 EPtot = -21081.5441 BOND = 1517.8987 ANGLE = 7014.4049 DIHED = 2710.6721 1-4 NB = 1857.5252 1-4 EEL = -1041.5858 VDWAALS = -5548.6568 EELEC = -27633.2027 EHBOND = 0.0000 RESTRAINT = 41.4003 EAMBER (non-restraint) = -21122.9443 EKCMT = 2584.1534 VIRIAL = -3419.5464 VOLUME = 215904.6513 Density = 0.9628 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 20.026 TEMP(K) = 280.24 PRESS = 1366.6 Etot = -6368.7040 EKtot = 14545.6106 EPtot = -20914.3146 BOND = 1541.2802 ANGLE = 7066.4544 DIHED = 2739.9867 1-4 NB = 1863.7413 1-4 EEL = -1040.9906 VDWAALS = -5517.8719 EELEC = -27622.5446 EHBOND = 0.0000 RESTRAINT = 55.6300 EAMBER (non-restraint) = -20969.9446 EKCMT = 2580.6050 VIRIAL = -3790.4698 VOLUME = 215917.0433 Density = 0.9627 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 20.028 TEMP(K) = 275.83 PRESS = 1445.4 Etot = -6348.1347 EKtot = 14316.9364 EPtot = -20665.0711 BOND = 1524.8269 ANGLE = 7229.3676 DIHED = 2770.4462 1-4 NB = 1870.4676 1-4 EEL = -1040.1662 VDWAALS = -5484.6531 EELEC = -27609.8310 EHBOND = 0.0000 RESTRAINT = 74.4710 EAMBER (non-restraint) = -20739.5421 EKCMT = 2571.5714 VIRIAL = -4167.0997 VOLUME = 215930.1941 Density = 0.9627 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 20.030 TEMP(K) = 273.10 PRESS = 1507.2 Etot = -6310.6190 EKtot = 14175.2300 EPtot = -20485.8490 BOND = 1485.9402 ANGLE = 7350.1259 DIHED = 2797.0677 1-4 NB = 1875.8902 1-4 EEL = -1039.3050 VDWAALS = -5458.5042 EELEC = -27596.3733 EHBOND = 0.0000 RESTRAINT = 99.3094 EAMBER (non-restraint) = -20585.1585 EKCMT = 2564.3033 VIRIAL = -4463.0466 VOLUME = 215944.1042 Density = 0.9626 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 20.032 TEMP(K) = 273.28 PRESS = 1552.0 Etot = -6270.9291 EKtot = 14184.3550 EPtot = -20455.2841 BOND = 1450.7020 ANGLE = 7334.1436 DIHED = 2816.7037 1-4 NB = 1877.4102 1-4 EEL = -1038.5953 VDWAALS = -5442.3103 EELEC = -27584.7653 EHBOND = 0.0000 RESTRAINT = 131.4274 EAMBER (non-restraint) = -20586.7115 EKCMT = 2567.3535 VIRIAL = -4669.2023 VOLUME = 215958.6106 Density = 0.9625 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 20.034 TEMP(K) = 275.29 PRESS = 1583.9 Etot = -6224.5033 EKtot = 14288.8608 EPtot = -20513.3642 BOND = 1444.0433 ANGLE = 7217.7442 DIHED = 2829.1342 1-4 NB = 1873.2143 1-4 EEL = -1038.0638 VDWAALS = -5433.7831 EELEC = -27577.8123 EHBOND = 0.0000 RESTRAINT = 172.1589 EAMBER (non-restraint) = -20685.5231 EKCMT = 2573.7347 VIRIAL = -4812.1152 VOLUME = 215973.5492 Density = 0.9625 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 20.036 TEMP(K) = 276.63 PRESS = 1603.4 Etot = -6168.9862 EKtot = 14358.1438 EPtot = -20527.1299 BOND = 1465.0660 ANGLE = 7126.5142 DIHED = 2836.7719 1-4 NB = 1865.7080 1-4 EEL = -1037.6717 VDWAALS = -5428.5924 EELEC = -27577.6908 EHBOND = 0.0000 RESTRAINT = 222.7648 EAMBER (non-restraint) = -20749.8947 EKCMT = 2577.7941 VIRIAL = -4899.5762 VOLUME = 215988.7961 Density = 0.9624 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 20.038 TEMP(K) = 275.77 PRESS = 1612.8 Etot = -6102.9242 EKtot = 14313.5753 EPtot = -20416.4995 BOND = 1498.9723 ANGLE = 7143.5133 DIHED = 2842.7408 1-4 NB = 1858.9879 1-4 EEL = -1037.3551 VDWAALS = -5423.9282 EELEC = -27583.8869 EHBOND = 0.0000 RESTRAINT = 284.4564 EAMBER (non-restraint) = -20700.9559 EKCMT = 2578.3243 VIRIAL = -4943.4537 VOLUME = 216004.2321 Density = 0.9623 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 20.040 TEMP(K) = 273.91 PRESS = 1617.1 Etot = -6016.6709 EKtot = 14217.0196 EPtot = -20233.6905 BOND = 1528.6977 ANGLE = 7224.2009 DIHED = 2848.4235 1-4 NB = 1856.7243 1-4 EEL = -1036.9668 VDWAALS = -5419.1971 EELEC = -27593.9119 EHBOND = 0.0000 RESTRAINT = 358.3389 EAMBER (non-restraint) = -20592.0294 EKCMT = 2581.0341 VIRIAL = -4961.5031 VOLUME = 216019.7599 Density = 0.9623 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 20.042 TEMP(K) = 272.68 PRESS = 1620.5 Etot = -5920.4115 EKtot = 14153.0674 EPtot = -20073.4789 BOND = 1544.7420 ANGLE = 7278.8376 DIHED = 2854.8831 1-4 NB = 1858.5734 1-4 EEL = -1036.4227 VDWAALS = -5416.1399 EELEC = -27603.6448 EHBOND = 0.0000 RESTRAINT = 445.6925 EAMBER (non-restraint) = -20519.1714 EKCMT = 2582.6139 VIRIAL = -4976.0725 VOLUME = 216035.3305 Density = 0.9622 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 20.044 TEMP(K) = 272.98 PRESS = 1625.5 Etot = -5821.2612 EKtot = 14168.8707 EPtot = -19990.1319 BOND = 1540.6754 ANGLE = 7263.6932 DIHED = 2862.2305 1-4 NB = 1859.8043 1-4 EEL = -1035.7200 VDWAALS = -5419.0726 EELEC = -27609.7189 EHBOND = 0.0000 RESTRAINT = 547.9762 EAMBER (non-restraint) = -20538.1082 EKCMT = 2586.4003 VIRIAL = -4996.2373 VOLUME = 216050.9345 Density = 0.9621 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 20.046 TEMP(K) = 273.95 PRESS = 1635.4 Etot = -5713.3238 EKtot = 14218.9718 EPtot = -19932.2956 BOND = 1521.9976 ANGLE = 7216.9066 DIHED = 2871.0356 1-4 NB = 1857.5201 1-4 EEL = -1034.8506 VDWAALS = -5424.2168 EELEC = -27607.4850 EHBOND = 0.0000 RESTRAINT = 666.7969 EAMBER (non-restraint) = -20599.0925 EKCMT = 2585.2921 VIRIAL = -5044.1329 VOLUME = 216066.5879 Density = 0.9621 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 20.048 TEMP(K) = 274.42 PRESS = 1650.9 Etot = -5577.6989 EKtot = 14243.4287 EPtot = -19821.1276 BOND = 1501.0236 ANGLE = 7196.8337 DIHED = 2881.2479 1-4 NB = 1852.9414 1-4 EEL = -1033.9544 VDWAALS = -5428.7265 EELEC = -27594.6380 EHBOND = 0.0000 RESTRAINT = 804.1446 EAMBER (non-restraint) = -20625.2722 EKCMT = 2582.4198 VIRIAL = -5119.9952 VOLUME = 216082.3380 Density = 0.9620 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 20.050 TEMP(K) = 273.69 PRESS = 1666.8 Etot = -5406.1623 EKtot = 14205.4961 EPtot = -19611.6585 BOND = 1501.4457 ANGLE = 7221.0850 DIHED = 2891.1258 1-4 NB = 1849.5913 1-4 EEL = -1033.3349 VDWAALS = -5430.3920 EELEC = -27573.7609 EHBOND = 0.0000 RESTRAINT = 962.5816 EAMBER (non-restraint) = -20574.2401 EKCMT = 2579.1214 VIRIAL = -5197.7104 VOLUME = 216098.2389 Density = 0.9619 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 20.052 TEMP(K) = 272.09 PRESS = 1678.6 Etot = -5203.7954 EKtot = 14122.7621 EPtot = -19326.5575 BOND = 1531.3767 ANGLE = 7257.1935 DIHED = 2897.9705 1-4 NB = 1849.7394 1-4 EEL = -1033.1058 VDWAALS = -5429.0016 EELEC = -27545.0446 EHBOND = 0.0000 RESTRAINT = 1144.3144 EAMBER (non-restraint) = -20470.8719 EKCMT = 2570.9397 VIRIAL = -5261.8427 VOLUME = 216114.2935 Density = 0.9619 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 20.054 TEMP(K) = 271.01 PRESS = 1688.2 Etot = -4974.1530 EKtot = 14066.8672 EPtot = -19041.0202 BOND = 1572.6614 ANGLE = 7253.1514 DIHED = 2900.3113 1-4 NB = 1853.4243 1-4 EEL = -1033.2413 VDWAALS = -5424.8551 EELEC = -27513.6014 EHBOND = 0.0000 RESTRAINT = 1351.1292 EAMBER (non-restraint) = -20392.1494 EKCMT = 2564.2722 VIRIAL = -5313.5331 VOLUME = 216130.4636 Density = 0.9618 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 20.056 TEMP(K) = 271.17 PRESS = 1692.3 Etot = -4715.1806 EKtot = 14075.0836 EPtot = -18790.2642 BOND = 1596.7732 ANGLE = 7213.0500 DIHED = 2898.3649 1-4 NB = 1858.0312 1-4 EEL = -1033.5037 VDWAALS = -5422.0383 EELEC = -27485.7422 EHBOND = 0.0000 RESTRAINT = 1584.8008 EAMBER (non-restraint) = -20375.0650 EKCMT = 2552.4197 VIRIAL = -5345.1494 VOLUME = 216146.7268 Density = 0.9617 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 20.058 TEMP(K) = 272.27 PRESS = 1688.2 Etot = -4425.7415 EKtot = 14132.0897 EPtot = -18557.8312 BOND = 1590.8778 ANGLE = 7178.1197 DIHED = 2892.3226 1-4 NB = 1859.1635 1-4 EEL = -1033.6782 VDWAALS = -5424.6067 EELEC = -27466.8842 EHBOND = 0.0000 RESTRAINT = 1846.8543 EAMBER (non-restraint) = -20404.6855 EKCMT = 2550.5245 VIRIAL = -5328.6479 VOLUME = 216163.0308 Density = 0.9616 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 20.060 TEMP(K) = 273.40 PRESS = 1677.4 Etot = -4108.4506 EKtot = 14190.7546 EPtot = -18299.2052 BOND = 1568.4563 ANGLE = 7179.2858 DIHED = 2883.4159 1-4 NB = 1854.2019 1-4 EEL = -1033.7105 VDWAALS = -5430.3539 EELEC = -27458.0987 EHBOND = 0.0000 RESTRAINT = 2137.5981 EAMBER (non-restraint) = -20436.8033 EKCMT = 2547.0975 VIRIAL = -5282.3724 VOLUME = 216179.2967 Density = 0.9616 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 20.062 TEMP(K) = 274.65 PRESS = 1666.9 Etot = -3762.4091 EKtot = 14255.4848 EPtot = -18017.8939 BOND = 1545.3193 ANGLE = 7187.7086 DIHED = 2873.3199 1-4 NB = 1847.0697 1-4 EEL = -1033.5144 VDWAALS = -5434.7951 EELEC = -27460.1529 EHBOND = 0.0000 RESTRAINT = 2457.1509 EAMBER (non-restraint) = -20475.0448 EKCMT = 2538.4417 VIRIAL = -5242.7386 VOLUME = 216195.4601 Density = 0.9615 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 20.064 TEMP(K) = 276.20 PRESS = 1665.0 Etot = -3379.8754 EKtot = 14335.8833 EPtot = -17715.7586 BOND = 1526.0693 ANGLE = 7182.2263 DIHED = 2864.0833 1-4 NB = 1843.1225 1-4 EEL = -1033.2805 VDWAALS = -5435.9281 EELEC = -27468.9016 EHBOND = 0.0000 RESTRAINT = 2806.8503 EAMBER (non-restraint) = -20522.6089 EKCMT = 2531.7226 VIRIAL = -5240.7445 VOLUME = 216211.5236 Density = 0.9614 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 20.066 TEMP(K) = 277.80 PRESS = 1669.4 Etot = -2950.3949 EKtot = 14418.8962 EPtot = -17369.2910 BOND = 1508.2185 ANGLE = 7180.2257 DIHED = 2856.8834 1-4 NB = 1843.3468 1-4 EEL = -1033.0445 VDWAALS = -5434.3819 EELEC = -27480.7254 EHBOND = 0.0000 RESTRAINT = 3190.1863 EAMBER (non-restraint) = -20559.4773 EKCMT = 2531.8847 VIRIAL = -5262.1367 VOLUME = 216227.5692 Density = 0.9614 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 20.068 TEMP(K) = 278.54 PRESS = 1667.8 Etot = -2470.6014 EKtot = 14457.4226 EPtot = -16928.0240 BOND = 1497.7316 ANGLE = 7223.6063 DIHED = 2852.3375 1-4 NB = 1846.3074 1-4 EEL = -1032.8923 VDWAALS = -5433.8682 EELEC = -27492.1725 EHBOND = 0.0000 RESTRAINT = 3610.9261 EAMBER (non-restraint) = -20538.9502 EKCMT = 2537.1564 VIRIAL = -5249.6223 VOLUME = 216243.6593 Density = 0.9613 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 20.070 TEMP(K) = 278.13 PRESS = 1649.0 Etot = -1943.6780 EKtot = 14436.4377 EPtot = -16380.1158 BOND = 1503.8111 ANGLE = 7317.3209 DIHED = 2850.1987 1-4 NB = 1851.3997 1-4 EEL = -1032.9243 VDWAALS = -5439.1817 EELEC = -27499.5898 EHBOND = 0.0000 RESTRAINT = 4068.8497 EAMBER (non-restraint) = -20448.9654 EKCMT = 2543.6382 VIRIAL = -5156.2136 VOLUME = 216259.7344 Density = 0.9612 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 20.072 TEMP(K) = 277.53 PRESS = 1611.4 Etot = -1378.1208 EKtot = 14404.8342 EPtot = -15782.9550 BOND = 1529.1940 ANGLE = 7408.1498 DIHED = 2848.7225 1-4 NB = 1858.2460 1-4 EEL = -1033.2105 VDWAALS = -5451.4973 EELEC = -27502.4176 EHBOND = 0.0000 RESTRAINT = 4559.8581 EAMBER (non-restraint) = -20342.8131 EKCMT = 2552.7547 VIRIAL = -4972.0812 VOLUME = 216275.6300 Density = 0.9611 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 20.074 TEMP(K) = 278.60 PRESS = 1556.9 Etot = -776.2926 EKtot = 14460.3636 EPtot = -15236.6562 BOND = 1554.2618 ANGLE = 7426.0735 DIHED = 2845.9214 1-4 NB = 1865.2716 1-4 EEL = -1033.7375 VDWAALS = -5468.5979 EELEC = -27503.0141 EHBOND = 0.0000 RESTRAINT = 5077.1651 EAMBER (non-restraint) = -20313.8213 EKCMT = 2571.9810 VIRIAL = -4698.7812 VOLUME = 216291.1640 Density = 0.9611 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 20.076 TEMP(K) = 281.95 PRESS = 1498.3 Etot = -159.2927 EKtot = 14634.4930 EPtot = -14793.7857 BOND = 1556.7129 ANGLE = 7348.5474 DIHED = 2842.1435 1-4 NB = 1871.0394 1-4 EEL = -1034.2881 VDWAALS = -5486.2413 EELEC = -27504.1657 EHBOND = 0.0000 RESTRAINT = 5612.4662 EAMBER (non-restraint) = -20406.2519 EKCMT = 2590.1057 VIRIAL = -4407.3483 VOLUME = 216306.1732 Density = 0.9610 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 20.078 TEMP(K) = 286.26 PRESS = 1454.7 Etot = 462.0107 EKtot = 14858.1698 EPtot = -14396.1592 BOND = 1532.3498 ANGLE = 7238.4230 DIHED = 2839.3261 1-4 NB = 1874.0553 1-4 EEL = -1034.7283 VDWAALS = -5500.0251 EELEC = -27506.4609 EHBOND = 0.0000 RESTRAINT = 6160.9008 EAMBER (non-restraint) = -20557.0600 EKCMT = 2605.7375 VIRIAL = -4188.7581 VOLUME = 216320.6179 Density = 0.9609 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 20.080 TEMP(K) = 289.45 PRESS = 1431.1 Etot = 1123.7949 EKtot = 15023.6072 EPtot = -13899.8123 BOND = 1504.1901 ANGLE = 7207.6994 DIHED = 2839.4505 1-4 NB = 1876.6997 1-4 EEL = -1034.9122 VDWAALS = -5509.5708 EELEC = -27509.0529 EHBOND = 0.0000 RESTRAINT = 6725.6841 EAMBER (non-restraint) = -20625.4963 EKCMT = 2621.8979 VIRIAL = -4062.4490 VOLUME = 216334.6433 Density = 0.9609 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 20.082 TEMP(K) = 290.25 PRESS = 1426.2 Etot = 1831.5723 EKtot = 15065.0675 EPtot = -13233.4952 BOND = 1498.1482 ANGLE = 7291.7103 DIHED = 2842.5024 1-4 NB = 1880.4406 1-4 EEL = -1034.9499 VDWAALS = -5515.2182 EELEC = -27510.3522 EHBOND = 0.0000 RESTRAINT = 7314.2235 EAMBER (non-restraint) = -20547.7187 EKCMT = 2642.3635 VIRIAL = -4019.5347 VOLUME = 216348.4412 Density = 0.9608 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 20.084 TEMP(K) = 290.27 PRESS = 1430.8 Etot = 2591.5145 EKtot = 15066.2134 EPtot = -12474.6989 BOND = 1510.3544 ANGLE = 7409.0566 DIHED = 2847.3235 1-4 NB = 1885.6533 1-4 EEL = -1034.9817 VDWAALS = -5519.1343 EELEC = -27508.7757 EHBOND = 0.0000 RESTRAINT = 7935.8049 EAMBER (non-restraint) = -20410.5038 EKCMT = 2663.3767 VIRIAL = -4020.5463 VOLUME = 216362.1927 Density = 0.9608 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 20.086 TEMP(K) = 292.15 PRESS = 1436.4 Etot = 3406.2230 EKtot = 15164.0483 EPtot = -11757.8252 BOND = 1522.5645 ANGLE = 7441.6581 DIHED = 2852.6074 1-4 NB = 1891.0632 1-4 EEL = -1035.1709 VDWAALS = -5522.0643 EELEC = -27504.8965 EHBOND = 0.0000 RESTRAINT = 8596.4133 EAMBER (non-restraint) = -20354.2386 EKCMT = 2691.7792 VIRIAL = -4018.7794 VOLUME = 216375.9897 Density = 0.9607 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 20.088 TEMP(K) = 296.13 PRESS = 1438.8 Etot = 4272.4196 EKtot = 15370.6061 EPtot = -11098.1865 BOND = 1529.6931 ANGLE = 7378.2103 DIHED = 2857.9740 1-4 NB = 1895.7272 1-4 EEL = -1035.6372 VDWAALS = -5522.3768 EELEC = -27499.7060 EHBOND = 0.0000 RESTRAINT = 9297.9290 EAMBER (non-restraint) = -20396.1155 EKCMT = 2715.5389 VIRIAL = -4006.8581 VOLUME = 216389.8417 Density = 0.9606 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 20.090 TEMP(K) = 300.43 PRESS = 1439.0 Etot = 5194.4148 EKtot = 15593.5725 EPtot = -10399.1576 BOND = 1546.0880 ANGLE = 7301.7447 DIHED = 2863.5152 1-4 NB = 1899.9492 1-4 EEL = -1036.4239 VDWAALS = -5520.9401 EELEC = -27492.8648 EHBOND = 0.0000 RESTRAINT = 10039.7741 EAMBER (non-restraint) = -20438.9318 EKCMT = 2738.1265 VIRIAL = -3985.6873 VOLUME = 216403.7182 Density = 0.9606 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 20.092 TEMP(K) = 303.30 PRESS = 1443.5 Etot = 6174.7544 EKtot = 15742.7495 EPtot = -9567.9950 BOND = 1580.2546 ANGLE = 7296.3390 DIHED = 2869.0659 1-4 NB = 1904.5337 1-4 EEL = -1037.4356 VDWAALS = -5516.7145 EELEC = -27485.9474 EHBOND = 0.0000 RESTRAINT = 10821.9092 EAMBER (non-restraint) = -20389.9042 EKCMT = 2766.7794 VIRIAL = -3978.1998 VOLUME = 216417.5976 Density = 0.9605 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 20.094 TEMP(K) = 305.50 PRESS = 1448.8 Etot = 7222.6119 EKtot = 15856.8000 EPtot = -8634.1881 BOND = 1617.0903 ANGLE = 7348.8339 DIHED = 2874.0586 1-4 NB = 1909.9594 1-4 EEL = -1038.4475 VDWAALS = -5513.5676 EELEC = -27480.6183 EHBOND = 0.0000 RESTRAINT = 11648.5031 EAMBER (non-restraint) = -20282.6912 EKCMT = 2797.5305 VIRIAL = -3972.7465 VOLUME = 216431.5207 Density = 0.9604 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 20.096 TEMP(K) = 308.62 PRESS = 1450.6 Etot = 8328.8969 EKtot = 16018.9501 EPtot = -7690.0532 BOND = 1630.0751 ANGLE = 7391.9472 DIHED = 2878.9065 1-4 NB = 1915.6772 1-4 EEL = -1039.2239 VDWAALS = -5513.0018 EELEC = -27476.1990 EHBOND = 0.0000 RESTRAINT = 12521.7655 EAMBER (non-restraint) = -20211.8187 EKCMT = 2827.3810 VIRIAL = -3951.7224 VOLUME = 216445.4961 Density = 0.9604 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 20.098 TEMP(K) = 313.66 PRESS = 1446.1 Etot = 9495.0748 EKtot = 16280.3425 EPtot = -6785.2677 BOND = 1616.6106 ANGLE = 7385.0527 DIHED = 2884.0705 1-4 NB = 1920.0815 1-4 EEL = -1039.4902 VDWAALS = -5514.4994 EELEC = -27477.0755 EHBOND = 0.0000 RESTRAINT = 13439.9821 EAMBER (non-restraint) = -20225.2498 EKCMT = 2852.6704 VIRIAL = -3905.8494 VOLUME = 216459.4897 Density = 0.9603 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 319.34 PRESS = 1445.6 Etot = 10731.7392 EKtot = 16575.2290 EPtot = -5843.4897 BOND = 1604.3527 ANGLE = 7375.8160 DIHED = 2891.2317 1-4 NB = 1923.4777 1-4 EEL = -1039.0903 VDWAALS = -5516.4696 EELEC = -27481.3251 EHBOND = 0.0000 RESTRAINT = 14398.5172 EAMBER (non-restraint) = -20242.0069 EKCMT = 2888.0011 VIRIAL = -3868.8581 VOLUME = 216473.4408 Density = 0.9603 ------------------------------------------------------------------------------ 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) = 284.42 PRESS = 1420.2 Etot = -2686.0991 EKtot = 14762.6555 EPtot = -17448.7546 BOND = 1521.3389 ANGLE = 7210.5018 DIHED = 2794.9268 1-4 NB = 1862.8528 1-4 EEL = -1037.5966 VDWAALS = -5510.3216 EELEC = -27556.8019 EHBOND = 0.0000 RESTRAINT = 3266.3451 EAMBER (non-restraint) = -20715.0997 EKCMT = 2613.7323 VIRIAL = -4013.9616 VOLUME = 216115.4767 Density = 0.9619 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 11.93 PRESS = 274.0 Etot = 4881.6076 EKtot = 619.1294 EPtot = 4451.6249 BOND = 47.9255 ANGLE = 163.1594 DIHED = 115.2527 1-4 NB = 25.6916 1-4 EEL = 4.0578 VDWAALS = 96.0565 EELEC = 68.9838 EHBOND = 0.0000 RESTRAINT = 4178.8467 EAMBER (non-restraint) = 272.7782 EKCMT = 82.9369 VIRIAL = 1295.2637 VOLUME = 209.9256 Density = 0.0009 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 2.15 95.73 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.01 0.36 | RunMD 0.09 3.92 | Other 0.00 0.00 | ------------------------------ | Total 2.25 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Setup CPU time: 2.73 seconds | NonSetup CPU time: 2.25 seconds | Total CPU time: 4.98 seconds 0.00 hours | Setup wall time: 3 seconds | NonSetup wall time: 2 seconds | Total wall time: 5 seconds 0.00 hours