------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 10/01/2010 at 16:54:32 | 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 | 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: | [SPDP] - Hybrid Single/Double Precision (Default). | |-------------------------------------------------------- |------------------- 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: 257309 | KB of CPU memory in use: 29290 -------------------------------------------------------------------------------- 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 = -6415.9035 EKtot = 15715.2041 EPtot = -22131.1076 BOND = 1440.6822 ANGLE = 6599.1777 DIHED = 2497.8553 1-4 NB = 1788.5990 1-4 EEL = -1047.6084 VDWAALS = -5776.3529 EELEC = -27633.4606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2614.9109 VIRIAL = -849.1968 VOLUME = 215803.3451 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 20.004 TEMP(K) = 296.89 PRESS = 758.4 Etot = -6386.2356 EKtot = 15409.7900 EPtot = -21796.0257 BOND = 1469.3475 ANGLE = 6850.6140 DIHED = 2514.1470 1-4 NB = 1811.3825 1-4 EEL = -1047.1507 VDWAALS = -5755.4301 EELEC = -27639.1354 EHBOND = 0.0000 RESTRAINT = 0.1995 EAMBER (non-restraint) = -21796.2252 EKCMT = 2612.0581 VIRIAL = -921.6132 VOLUME = 215810.4911 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 20.006 TEMP(K) = 289.63 PRESS = 798.2 Etot = -6360.1862 EKtot = 15032.8564 EPtot = -21393.0427 BOND = 1505.5038 ANGLE = 7145.9191 DIHED = 2536.9364 1-4 NB = 1835.5832 1-4 EEL = -1046.1382 VDWAALS = -5725.4276 EELEC = -27646.2176 EHBOND = 0.0000 RESTRAINT = 0.7983 EAMBER (non-restraint) = -21393.8409 EKCMT = 2602.6279 VIRIAL = -1116.7855 VOLUME = 215817.7809 Density = 0.9632 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 20.008 TEMP(K) = 286.58 PRESS = 852.3 Etot = -6358.1676 EKtot = 14874.5332 EPtot = -21232.7008 BOND = 1527.6983 ANGLE = 7226.6306 DIHED = 2559.9610 1-4 NB = 1847.9009 1-4 EEL = -1044.8180 VDWAALS = -5697.7466 EELEC = -27654.1429 EHBOND = 0.0000 RESTRAINT = 1.8159 EAMBER (non-restraint) = -21234.5167 EKCMT = 2603.6654 VIRIAL = -1367.7717 VOLUME = 215825.4542 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 20.010 TEMP(K) = 288.90 PRESS = 906.0 Etot = -6379.2355 EKtot = 14995.1250 EPtot = -21374.3605 BOND = 1522.1604 ANGLE = 7054.3672 DIHED = 2580.1424 1-4 NB = 1846.3439 1-4 EEL = -1043.5165 VDWAALS = -5677.7243 EELEC = -27659.4348 EHBOND = 0.0000 RESTRAINT = 3.3012 EAMBER (non-restraint) = -21377.6617 EKCMT = 2600.4873 VIRIAL = -1621.7422 VOLUME = 215833.6482 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 20.012 TEMP(K) = 292.40 PRESS = 954.6 Etot = -6403.7429 EKtot = 15177.0166 EPtot = -21580.7595 BOND = 1498.1940 ANGLE = 6846.1847 DIHED = 2598.3366 1-4 NB = 1838.6102 1-4 EEL = -1042.4103 VDWAALS = -5663.1751 EELEC = -27661.8352 EHBOND = 0.0000 RESTRAINT = 5.3356 EAMBER (non-restraint) = -21586.0951 EKCMT = 2597.3319 VIRIAL = -1851.5479 VOLUME = 215842.3602 Density = 0.9631 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 20.014 TEMP(K) = 292.28 PRESS = 1000.5 Etot = -6408.5433 EKtot = 15170.5732 EPtot = -21579.1166 BOND = 1469.1337 ANGLE = 6843.4711 DIHED = 2616.7482 1-4 NB = 1834.9174 1-4 EEL = -1041.7390 VDWAALS = -5647.7892 EELEC = -27661.9087 EHBOND = 0.0000 RESTRAINT = 8.0499 EAMBER (non-restraint) = -21587.1665 EKCMT = 2596.7868 VIRIAL = -2066.2020 VOLUME = 215851.5405 Density = 0.9630 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 20.016 TEMP(K) = 288.27 PRESS = 1047.3 Etot = -6396.0551 EKtot = 14962.3682 EPtot = -21358.4233 BOND = 1445.6593 ANGLE = 7040.4514 DIHED = 2635.2664 1-4 NB = 1837.8858 1-4 EEL = -1041.5229 VDWAALS = -5628.3487 EELEC = -27659.4436 EHBOND = 0.0000 RESTRAINT = 11.6291 EAMBER (non-restraint) = -21370.0523 EKCMT = 2595.4057 VIRIAL = -2285.7287 VOLUME = 215861.1629 Density = 0.9630 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 20.018 TEMP(K) = 283.99 PRESS = 1098.4 Etot = -6381.6936 EKtot = 14740.5625 EPtot = -21122.2561 BOND = 1432.0149 ANGLE = 7235.9552 DIHED = 2652.4273 1-4 NB = 1843.8716 1-4 EEL = -1041.6164 VDWAALS = -5607.8475 EELEC = -27653.4010 EHBOND = 0.0000 RESTRAINT = 16.3398 EAMBER (non-restraint) = -21138.5960 EKCMT = 2590.6320 VIRIAL = -2528.7273 VOLUME = 215871.2360 Density = 0.9629 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 20.020 TEMP(K) = 282.45 PRESS = 1156.4 Etot = -6382.0609 EKtot = 14660.1709 EPtot = -21042.2318 BOND = 1441.2549 ANGLE = 7254.7501 DIHED = 2668.8055 1-4 NB = 1848.8735 1-4 EEL = -1041.8227 VDWAALS = -5589.6393 EELEC = -27646.9812 EHBOND = 0.0000 RESTRAINT = 22.5275 EAMBER (non-restraint) = -21064.7593 EKCMT = 2594.4149 VIRIAL = -2795.9055 VOLUME = 215881.8012 Density = 0.9629 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 20.022 TEMP(K) = 283.16 PRESS = 1218.7 Etot = -6388.8875 EKtot = 14697.3418 EPtot = -21086.2293 BOND = 1474.7516 ANGLE = 7122.5937 DIHED = 2687.2183 1-4 NB = 1852.8921 1-4 EEL = -1041.8800 VDWAALS = -5571.6332 EELEC = -27640.8681 EHBOND = 0.0000 RESTRAINT = 30.6965 EAMBER (non-restraint) = -21116.9258 EKCMT = 2589.4448 VIRIAL = -3091.2810 VOLUME = 215892.9261 Density = 0.9628 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 20.024 TEMP(K) = 283.23 PRESS = 1287.9 Etot = -6380.4895 EKtot = 14700.9404 EPtot = -21081.4299 BOND = 1517.8987 ANGLE = 7014.4054 DIHED = 2710.6720 1-4 NB = 1857.5253 1-4 EEL = -1041.5858 VDWAALS = -5548.6528 EELEC = -27633.1820 EHBOND = 0.0000 RESTRAINT = 41.4893 EAMBER (non-restraint) = -21122.9191 EKCMT = 2584.1523 VIRIAL = -3419.5906 VOLUME = 215904.6509 Density = 0.9628 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 20.026 TEMP(K) = 280.24 PRESS = 1366.6 Etot = -6368.5542 EKtot = 14545.6113 EPtot = -20914.1656 BOND = 1541.2801 ANGLE = 7066.4546 DIHED = 2739.9867 1-4 NB = 1863.7414 1-4 EEL = -1040.9906 VDWAALS = -5517.8674 EELEC = -27622.5303 EHBOND = 0.0000 RESTRAINT = 55.7601 EAMBER (non-restraint) = -20969.9257 EKCMT = 2580.6037 VIRIAL = -3790.4691 VOLUME = 215917.0429 Density = 0.9627 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 20.028 TEMP(K) = 275.83 PRESS = 1445.4 Etot = -6348.0526 EKtot = 14316.9385 EPtot = -20664.9911 BOND = 1524.8267 ANGLE = 7229.3678 DIHED = 2770.4460 1-4 NB = 1870.4676 1-4 EEL = -1040.1662 VDWAALS = -5484.6390 EELEC = -27609.9502 EHBOND = 0.0000 RESTRAINT = 74.6563 EAMBER (non-restraint) = -20739.6473 EKCMT = 2571.5698 VIRIAL = -4167.0616 VOLUME = 215930.1937 Density = 0.9627 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 20.030 TEMP(K) = 273.10 PRESS = 1507.2 Etot = -6310.4243 EKtot = 14175.1475 EPtot = -20485.5717 BOND = 1485.9399 ANGLE = 7350.1261 DIHED = 2797.0674 1-4 NB = 1875.8903 1-4 EEL = -1039.3050 VDWAALS = -5458.5005 EELEC = -27596.3570 EHBOND = 0.0000 RESTRAINT = 99.5671 EAMBER (non-restraint) = -20585.1389 EKCMT = 2564.3013 VIRIAL = -4463.0513 VOLUME = 215944.1037 Density = 0.9626 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 20.032 TEMP(K) = 273.28 PRESS = 1552.0 Etot = -6270.6336 EKtot = 14184.3223 EPtot = -20454.9558 BOND = 1450.7227 ANGLE = 7334.0812 DIHED = 2816.6976 1-4 NB = 1877.4130 1-4 EEL = -1038.5912 VDWAALS = -5442.3090 EELEC = -27584.7482 EHBOND = 0.0000 RESTRAINT = 131.7782 EAMBER (non-restraint) = -20586.7340 EKCMT = 2567.3220 VIRIAL = -4669.1559 VOLUME = 215958.6101 Density = 0.9625 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 20.034 TEMP(K) = 275.29 PRESS = 1583.9 Etot = -6224.1314 EKtot = 14288.7715 EPtot = -20512.9029 BOND = 1444.0463 ANGLE = 7217.6949 DIHED = 2829.1304 1-4 NB = 1873.2153 1-4 EEL = -1038.0574 VDWAALS = -5433.7647 EELEC = -27577.7938 EHBOND = 0.0000 RESTRAINT = 172.6262 EAMBER (non-restraint) = -20685.5291 EKCMT = 2573.6787 VIRIAL = -4812.2275 VOLUME = 215973.5485 Density = 0.9625 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 20.036 TEMP(K) = 276.62 PRESS = 1603.4 Etot = -6168.8231 EKtot = 14357.6064 EPtot = -20526.4295 BOND = 1465.0624 ANGLE = 7126.5644 DIHED = 2836.7679 1-4 NB = 1865.7139 1-4 EEL = -1037.6678 VDWAALS = -5428.5716 EELEC = -27577.6751 EHBOND = 0.0000 RESTRAINT = 223.3763 EAMBER (non-restraint) = -20749.8058 EKCMT = 2577.7544 VIRIAL = -4899.8367 VOLUME = 215988.7956 Density = 0.9624 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 20.038 TEMP(K) = 275.75 PRESS = 1612.9 Etot = -6102.9520 EKtot = 14312.8633 EPtot = -20415.8153 BOND = 1498.9380 ANGLE = 7143.4176 DIHED = 2842.7414 1-4 NB = 1858.9881 1-4 EEL = -1037.3539 VDWAALS = -5423.9224 EELEC = -27583.8680 EHBOND = 0.0000 RESTRAINT = 285.2439 EAMBER (non-restraint) = -20701.0592 EKCMT = 2578.2874 VIRIAL = -4943.8115 VOLUME = 216004.2321 Density = 0.9623 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 20.040 TEMP(K) = 273.90 PRESS = 1617.2 Etot = -6016.8213 EKtot = 14216.5811 EPtot = -20233.4024 BOND = 1528.7267 ANGLE = 7223.4793 DIHED = 2848.4235 1-4 NB = 1856.7108 1-4 EEL = -1036.9686 VDWAALS = -5419.2007 EELEC = -27593.9108 EHBOND = 0.0000 RESTRAINT = 359.3375 EAMBER (non-restraint) = -20592.7398 EKCMT = 2580.9949 VIRIAL = -4961.7751 VOLUME = 216019.7605 Density = 0.9623 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 20.042 TEMP(K) = 272.67 PRESS = 1620.5 Etot = -5920.4109 EKtot = 14153.0430 EPtot = -20073.4539 BOND = 1544.8232 ANGLE = 7277.5653 DIHED = 2854.8739 1-4 NB = 1858.5509 1-4 EEL = -1036.4270 VDWAALS = -5416.1534 EELEC = -27603.6257 EHBOND = 0.0000 RESTRAINT = 446.9389 EAMBER (non-restraint) = -20520.3928 EKCMT = 2582.5970 VIRIAL = -4976.3379 VOLUME = 216035.3316 Density = 0.9622 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 20.044 TEMP(K) = 272.98 PRESS = 1625.5 Etot = -5820.7476 EKtot = 14168.8066 EPtot = -19989.5543 BOND = 1540.8433 ANGLE = 7262.6080 DIHED = 2862.2147 1-4 NB = 1859.7810 1-4 EEL = -1035.7253 VDWAALS = -5419.1100 EELEC = -27609.6781 EHBOND = 0.0000 RESTRAINT = 549.5121 EAMBER (non-restraint) = -20539.0664 EKCMT = 2586.4187 VIRIAL = -4996.0200 VOLUME = 216050.9361 Density = 0.9621 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 20.046 TEMP(K) = 273.94 PRESS = 1635.2 Etot = -5711.8388 EKtot = 14218.7852 EPtot = -19930.6240 BOND = 1522.1535 ANGLE = 7216.6120 DIHED = 2871.0234 1-4 NB = 1857.5039 1-4 EEL = -1034.8536 VDWAALS = -5424.2658 EELEC = -27607.4577 EHBOND = 0.0000 RESTRAINT = 668.6603 EAMBER (non-restraint) = -20599.2843 EKCMT = 2585.2897 VIRIAL = -5043.3552 VOLUME = 216066.5891 Density = 0.9621 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 20.048 TEMP(K) = 274.43 PRESS = 1650.4 Etot = -5575.6692 EKtot = 14244.0391 EPtot = -19819.7082 BOND = 1501.2626 ANGLE = 7196.2271 DIHED = 2881.2249 1-4 NB = 1852.7973 1-4 EEL = -1033.9530 VDWAALS = -5429.0021 EELEC = -27594.6439 EHBOND = 0.0000 RESTRAINT = 806.3789 EAMBER (non-restraint) = -20626.0871 EKCMT = 2582.2849 VIRIAL = -5117.7203 VOLUME = 216082.3376 Density = 0.9620 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 20.050 TEMP(K) = 273.73 PRESS = 1666.5 Etot = -5401.8073 EKtot = 14207.5586 EPtot = -19609.3659 BOND = 1501.1748 ANGLE = 7221.6810 DIHED = 2891.0798 1-4 NB = 1849.3670 1-4 EEL = -1033.3127 VDWAALS = -5430.7296 EELEC = -27573.8252 EHBOND = 0.0000 RESTRAINT = 965.1991 EAMBER (non-restraint) = -20574.5650 EKCMT = 2579.5703 VIRIAL = -5196.0197 VOLUME = 216098.2335 Density = 0.9619 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 20.052 TEMP(K) = 272.16 PRESS = 1679.3 Etot = -5197.5988 EKtot = 14126.2686 EPtot = -19323.8673 BOND = 1529.9415 ANGLE = 7258.5168 DIHED = 2897.8570 1-4 NB = 1849.4845 1-4 EEL = -1033.0735 VDWAALS = -5428.8218 EELEC = -27545.1570 EHBOND = 0.0000 RESTRAINT = 1147.3852 EAMBER (non-restraint) = -20471.2526 EKCMT = 2571.3617 VIRIAL = -5264.4886 VOLUME = 216114.2855 Density = 0.9619 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 20.054 TEMP(K) = 271.10 PRESS = 1688.7 Etot = -4966.7125 EKtot = 14071.2852 EPtot = -19037.9976 BOND = 1570.3732 ANGLE = 7255.0225 DIHED = 2900.1116 1-4 NB = 1853.1320 1-4 EEL = -1033.1871 VDWAALS = -5424.5124 EELEC = -27513.7733 EHBOND = 0.0000 RESTRAINT = 1354.8357 EAMBER (non-restraint) = -20392.8334 EKCMT = 2564.4164 VIRIAL = -5315.7496 VOLUME = 216130.4620 Density = 0.9618 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 20.056 TEMP(K) = 271.29 PRESS = 1691.9 Etot = -4705.5573 EKtot = 14081.1025 EPtot = -18786.6598 BOND = 1594.1877 ANGLE = 7215.3235 DIHED = 2898.0625 1-4 NB = 1857.6957 1-4 EEL = -1033.4342 VDWAALS = -5421.8093 EELEC = -27485.8879 EHBOND = 0.0000 RESTRAINT = 1589.2022 EAMBER (non-restraint) = -20375.8620 EKCMT = 2552.4575 VIRIAL = -5343.4337 VOLUME = 216146.7300 Density = 0.9617 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 20.058 TEMP(K) = 272.36 PRESS = 1687.5 Etot = -4414.7397 EKtot = 14136.6572 EPtot = -18551.3970 BOND = 1587.7927 ANGLE = 7182.8474 DIHED = 2892.1916 1-4 NB = 1858.7937 1-4 EEL = -1033.6892 VDWAALS = -5424.3549 EELEC = -27466.8359 EHBOND = 0.0000 RESTRAINT = 1851.8578 EAMBER (non-restraint) = -20403.2547 EKCMT = 2550.1276 VIRIAL = -5325.9975 VOLUME = 216163.0306 Density = 0.9616 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 20.060 TEMP(K) = 273.50 PRESS = 1677.1 Etot = -4096.1969 EKtot = 14196.0596 EPtot = -18292.2565 BOND = 1564.5125 ANGLE = 7184.5066 DIHED = 2883.6504 1-4 NB = 1854.2210 1-4 EEL = -1033.7740 VDWAALS = -5429.9929 EELEC = -27458.6796 EHBOND = 0.0000 RESTRAINT = 2143.2994 EAMBER (non-restraint) = -20435.5559 EKCMT = 2547.4536 VIRIAL = -5280.6601 VOLUME = 216179.2902 Density = 0.9616 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 20.062 TEMP(K) = 274.87 PRESS = 1667.9 Etot = -3745.8701 EKtot = 14267.1777 EPtot = -18013.0479 BOND = 1540.6468 ANGLE = 7191.2638 DIHED = 2873.7538 1-4 NB = 1847.1852 1-4 EEL = -1033.6438 VDWAALS = -5434.6842 EELEC = -27461.2244 EHBOND = 0.0000 RESTRAINT = 2463.6550 EAMBER (non-restraint) = -20476.7029 EKCMT = 2539.8885 VIRIAL = -5245.7344 VOLUME = 216195.4508 Density = 0.9615 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 20.064 TEMP(K) = 276.52 PRESS = 1666.2 Etot = -3356.4139 EKtot = 14352.8262 EPtot = -17709.2401 BOND = 1524.0870 ANGLE = 7184.3416 DIHED = 2864.5481 1-4 NB = 1843.3489 1-4 EEL = -1033.3721 VDWAALS = -5436.6808 EELEC = -27469.9522 EHBOND = 0.0000 RESTRAINT = 2814.4395 EAMBER (non-restraint) = -20523.6795 EKCMT = 2535.1343 VIRIAL = -5243.0400 VOLUME = 216211.5235 Density = 0.9614 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 20.066 TEMP(K) = 278.04 PRESS = 1669.7 Etot = -2925.5057 EKtot = 14431.3916 EPtot = -17356.8973 BOND = 1509.5947 ANGLE = 7183.6392 DIHED = 2857.2767 1-4 NB = 1843.9961 1-4 EEL = -1033.0401 VDWAALS = -5435.7326 EELEC = -27481.6474 EHBOND = 0.0000 RESTRAINT = 3199.0161 EAMBER (non-restraint) = -20555.9134 EKCMT = 2535.8731 VIRIAL = -5259.5484 VOLUME = 216227.5808 Density = 0.9614 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 20.068 TEMP(K) = 278.68 PRESS = 1667.2 Etot = -2446.7202 EKtot = 14464.5977 EPtot = -16911.3179 BOND = 1499.8784 ANGLE = 7227.8177 DIHED = 2852.7435 1-4 NB = 1847.8126 1-4 EEL = -1032.7546 VDWAALS = -5435.4552 EELEC = -27492.1712 EHBOND = 0.0000 RESTRAINT = 3620.8110 EAMBER (non-restraint) = -20532.1288 EKCMT = 2542.0423 VIRIAL = -5241.9919 VOLUME = 216243.6738 Density = 0.9613 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 20.070 TEMP(K) = 278.36 PRESS = 1647.5 Etot = -1918.4291 EKtot = 14448.2031 EPtot = -16366.6323 BOND = 1504.3931 ANGLE = 7316.9403 DIHED = 2850.5777 1-4 NB = 1853.0685 1-4 EEL = -1032.7293 VDWAALS = -5440.9405 EELEC = -27497.5530 EHBOND = 0.0000 RESTRAINT = 4079.6111 EAMBER (non-restraint) = -20446.2434 EKCMT = 2546.8418 VIRIAL = -5145.7273 VOLUME = 216259.7433 Density = 0.9612 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 20.072 TEMP(K) = 277.85 PRESS = 1610.8 Etot = -1352.6572 EKtot = 14421.4170 EPtot = -15774.0742 BOND = 1527.5095 ANGLE = 7403.3073 DIHED = 2849.0009 1-4 NB = 1859.1891 1-4 EEL = -1033.0008 VDWAALS = -5453.3041 EELEC = -27497.9026 EHBOND = 0.0000 RESTRAINT = 4571.1265 EAMBER (non-restraint) = -20345.2006 EKCMT = 2557.2325 VIRIAL = -4964.4453 VOLUME = 216275.6238 Density = 0.9611 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 20.074 TEMP(K) = 278.91 PRESS = 1557.2 Etot = -750.1721 EKtot = 14476.5898 EPtot = -15226.7619 BOND = 1552.4693 ANGLE = 7420.1493 DIHED = 2846.4337 1-4 NB = 1865.5117 1-4 EEL = -1033.5952 VDWAALS = -5470.7047 EELEC = -27496.3186 EHBOND = 0.0000 RESTRAINT = 5089.2926 EAMBER (non-restraint) = -20316.0545 EKCMT = 2575.5387 VIRIAL = -4696.5226 VOLUME = 216291.1513 Density = 0.9611 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 20.076 TEMP(K) = 282.34 PRESS = 1498.9 Etot = -125.0179 EKtot = 14654.8779 EPtot = -14779.8958 BOND = 1554.9931 ANGLE = 7344.0895 DIHED = 2842.9048 1-4 NB = 1871.2561 1-4 EEL = -1034.2533 VDWAALS = -5489.0425 EELEC = -27495.7582 EHBOND = 0.0000 RESTRAINT = 5625.9147 EAMBER (non-restraint) = -20405.8105 EKCMT = 2594.3519 VIRIAL = -4406.1009 VOLUME = 216306.1632 Density = 0.9610 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 20.078 TEMP(K) = 286.82 PRESS = 1453.6 Etot = 513.0052 EKtot = 14887.3350 EPtot = -14374.3298 BOND = 1530.2852 ANGLE = 7239.4452 DIHED = 2840.4663 1-4 NB = 1874.7815 1-4 EEL = -1034.7609 VDWAALS = -5504.0516 EELEC = -27496.3590 EHBOND = 0.0000 RESTRAINT = 6175.8635 EAMBER (non-restraint) = -20550.1933 EKCMT = 2610.3801 VIRIAL = -4178.7854 VOLUME = 216320.6141 Density = 0.9609 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 20.080 TEMP(K) = 290.01 PRESS = 1430.5 Etot = 1183.4996 EKtot = 15052.9287 EPtot = -13869.4291 BOND = 1502.4977 ANGLE = 7215.4114 DIHED = 2840.9210 1-4 NB = 1877.5274 1-4 EEL = -1035.0304 VDWAALS = -5513.4452 EELEC = -27498.6021 EHBOND = 0.0000 RESTRAINT = 6741.2911 EAMBER (non-restraint) = -20610.7202 EKCMT = 2632.2836 VIRIAL = -4049.6410 VOLUME = 216334.6285 Density = 0.9609 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 20.082 TEMP(K) = 290.81 PRESS = 1424.8 Etot = 1897.0043 EKtot = 15094.4580 EPtot = -13197.4537 BOND = 1496.6437 ANGLE = 7304.5815 DIHED = 2843.7886 1-4 NB = 1881.2770 1-4 EEL = -1035.0924 VDWAALS = -5519.0320 EELEC = -27500.3759 EHBOND = 0.0000 RESTRAINT = 7330.7558 EAMBER (non-restraint) = -20528.2095 EKCMT = 2652.6173 VIRIAL = -4002.7962 VOLUME = 216348.4213 Density = 0.9608 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 20.084 TEMP(K) = 290.99 PRESS = 1428.9 Etot = 2658.3270 EKtot = 15103.4434 EPtot = -12445.1164 BOND = 1507.3076 ANGLE = 7418.1601 DIHED = 2848.1988 1-4 NB = 1886.1053 1-4 EEL = -1035.1173 VDWAALS = -5523.7641 EELEC = -27498.5914 EHBOND = 0.0000 RESTRAINT = 7952.5845 EAMBER (non-restraint) = -20397.7009 EKCMT = 2674.8458 VIRIAL = -4000.5093 VOLUME = 216362.1595 Density = 0.9608 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 20.086 TEMP(K) = 292.80 PRESS = 1434.8 Etot = 3463.5629 EKtot = 15197.4111 EPtot = -11733.8482 BOND = 1517.4377 ANGLE = 7448.0909 DIHED = 2853.0104 1-4 NB = 1891.3199 1-4 EEL = -1035.2163 VDWAALS = -5527.4687 EELEC = -27494.1786 EHBOND = 0.0000 RESTRAINT = 8613.1564 EAMBER (non-restraint) = -20347.0046 EKCMT = 2701.1381 VIRIAL = -4001.9294 VOLUME = 216375.9388 Density = 0.9607 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 20.088 TEMP(K) = 296.57 PRESS = 1439.8 Etot = 4323.1449 EKtot = 15393.5039 EPtot = -11070.3590 BOND = 1523.3730 ANGLE = 7387.8386 DIHED = 2857.7662 1-4 NB = 1896.8104 1-4 EEL = -1035.6316 VDWAALS = -5528.5465 EELEC = -27486.8484 EHBOND = 0.0000 RESTRAINT = 9314.8795 EAMBER (non-restraint) = -20385.2385 EKCMT = 2719.2957 VIRIAL = -4007.7102 VOLUME = 216389.7753 Density = 0.9606 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 20.090 TEMP(K) = 300.70 PRESS = 1444.8 Etot = 5246.4868 EKtot = 15607.6836 EPtot = -10361.1968 BOND = 1539.9661 ANGLE = 7317.1441 DIHED = 2862.9460 1-4 NB = 1902.2229 1-4 EEL = -1036.3853 VDWAALS = -5526.9264 EELEC = -27478.7204 EHBOND = 0.0000 RESTRAINT = 10058.5562 EAMBER (non-restraint) = -20419.7530 EKCMT = 2743.9428 VIRIAL = -4006.7551 VOLUME = 216403.6613 Density = 0.9606 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 20.092 TEMP(K) = 303.61 PRESS = 1450.2 Etot = 6236.6978 EKtot = 15758.7109 EPtot = -9522.0132 BOND = 1573.9505 ANGLE = 7313.2813 DIHED = 2868.0321 1-4 NB = 1907.4913 1-4 EEL = -1037.3388 VDWAALS = -5523.3769 EELEC = -27470.3655 EHBOND = 0.0000 RESTRAINT = 10846.3130 EAMBER (non-restraint) = -20368.3261 EKCMT = 2768.0364 VIRIAL = -4008.5173 VOLUME = 216417.5963 Density = 0.9605 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 20.094 TEMP(K) = 306.01 PRESS = 1454.2 Etot = 7295.5893 EKtot = 15883.3838 EPtot = -8587.7945 BOND = 1610.6077 ANGLE = 7360.0283 DIHED = 2872.7452 1-4 NB = 1912.5200 1-4 EEL = -1038.3023 VDWAALS = -5521.9209 EELEC = -27463.1254 EHBOND = 0.0000 RESTRAINT = 11679.6529 EAMBER (non-restraint) = -20267.4474 EKCMT = 2795.3726 VIRIAL = -4000.3154 VOLUME = 216431.5846 Density = 0.9604 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 20.096 TEMP(K) = 309.44 PRESS = 1453.4 Etot = 8410.8168 EKtot = 16061.5254 EPtot = -7650.7086 BOND = 1623.6802 ANGLE = 7391.9485 DIHED = 2877.1400 1-4 NB = 1916.9951 1-4 EEL = -1038.9728 VDWAALS = -5523.6090 EELEC = -27457.1555 EHBOND = 0.0000 RESTRAINT = 12559.2650 EAMBER (non-restraint) = -20209.9736 EKCMT = 2828.1380 VIRIAL = -3963.9410 VOLUME = 216445.6125 Density = 0.9604 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 20.098 TEMP(K) = 314.51 PRESS = 1451.6 Etot = 9577.6634 EKtot = 16324.2422 EPtot = -6746.5788 BOND = 1613.5474 ANGLE = 7375.0728 DIHED = 2882.4006 1-4 NB = 1919.8936 1-4 EEL = -1039.1018 VDWAALS = -5525.9887 EELEC = -27454.5601 EHBOND = 0.0000 RESTRAINT = 13482.1573 EAMBER (non-restraint) = -20228.7361 EKCMT = 2859.5622 VIRIAL = -3924.4995 VOLUME = 216459.6329 Density = 0.9603 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 20.100 TEMP(K) = 319.83 PRESS = 1454.3 Etot = 10812.9281 EKtot = 16600.4355 EPtot = -5787.5074 BOND = 1605.7404 ANGLE = 7367.6394 DIHED = 2889.8732 1-4 NB = 1922.3512 1-4 EEL = -1038.5509 VDWAALS = -5527.2394 EELEC = -27456.0918 EHBOND = 0.0000 RESTRAINT = 14448.7706 EAMBER (non-restraint) = -20236.2780 EKCMT = 2893.8513 VIRIAL = -3903.3947 VOLUME = 216473.6367 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) = 284.61 PRESS = 1420.8 Etot = -2665.2987 EKtot = 14772.4014 EPtot = -17437.7001 BOND = 1519.9903 ANGLE = 7212.1361 DIHED = 2794.9319 1-4 NB = 1863.1703 1-4 EEL = -1037.5646 VDWAALS = -5512.1842 EELEC = -27552.8782 EHBOND = 0.0000 RESTRAINT = 3274.6982 EAMBER (non-restraint) = -20712.3983 EKCMT = 2615.6955 VIRIAL = -4014.7034 VOLUME = 216115.4817 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) = 12.07 PRESS = 274.1 Etot = 4908.0513 EKtot = 626.5655 EPtot = 4466.5087 BOND = 46.6857 ANGLE = 163.7147 DIHED = 115.2078 1-4 NB = 25.9776 1-4 EEL = 4.0567 VDWAALS = 96.0735 EELEC = 72.8730 EHBOND = 0.0000 RESTRAINT = 4190.0574 EAMBER (non-restraint) = 276.4513 EKCMT = 83.9786 VIRIAL = 1294.5901 VOLUME = 209.9363 Density = 0.0009 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 0.96 91.07 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.01 0.95 | RunMD 0.08 7.98 | Other 0.00 0.00 | ------------------------------ | Total 1.05 | 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: 2.62 seconds | NonSetup CPU time: 1.05 seconds | Total CPU time: 3.67 seconds 0.00 hours | Setup wall time: 3 seconds | NonSetup wall time: 1 seconds | Total wall time: 4 seconds 0.00 hours