------------------------------------------------------- Amber 16 PMEMD 2016 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 16 | Run on 03/21/2018 at 14:51:34 | Executable path: /users/work/czarek/amber16/bin/pmemd.cuda | Working directory: /users2/gergely/Amber/Zhang/4AZ_run | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: in/md6.in | MDOUT: out/md6.out | INPCRD: crd/md.crd | PARM: top.top | RESTRT: crd/md6.crd | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd/md6.mdcrd | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: #MD 1 ns &cntrl ig = -1, imin = 0, irest = 1, ntx = 7, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 8, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 500000, dt = 0.002, ntpr = 5000, ntwx = 50, ntwr = 5000, ioutfm = 1, &end &wt Note: ig = -1. Setting random seed to 454827 based on wallclock time in microseconds. |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 16.0.0 | | 02/25/2016 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: not set | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 1080 | CUDA Device Global Mem Size: 8114 MB | CUDA Device Num Multiprocessors: 20 | CUDA Device Core Freq: 1.77 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 30.292 | New format PARM file being parsed. | Version = 1.000 Date = 03/13/18 Time = 13:37:12 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 31566 NTYPES = 17 NBONH = 29656 MBONA = 1958 NTHETH = 4212 MTHETA = 2655 NPHIH = 8623 MPHIA = 8334 NHPARM = 0 NPARM = 0 NNB = 57809 NRES = 9509 NBONA = 1958 NTHETA = 2655 NPHIA = 8334 NUMBND = 76 NUMANG = 172 NPTRA = 186 NATYP = 42 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 14 14 14 | Direct force subcell size = 5.3000 5.3000 5.3000 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 5000 iwrap = 0, ntwx = 50, ntwv = 0, ntwe = 0 ioutfm = 1, 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 = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 454827 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 = 5000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 74.200 Box Y = 74.200 Box Z = 74.200 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 80 NFFT2 = 80 NFFT3 = 80 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 5110.000 ps Number of triangulated 3-point waters found: 9268 Sum of charges from parm topology file = -0.00000016 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 1339598 | Integers 1118216 | Nonbonded Pairs Initial Allocation: 5272311 | GPU memory information (estimate): | KB of GPU memory in use: 194345 | KB of CPU memory in use: 41969 -------------------------------------------------------------------------------- 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 = 0.8332E-11 at 2.782960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.47 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.89 |--------------------------------------------------- NSTEP = 5000 TIME(PS) = 5120.000 TEMP(K) = 300.09 PRESS = -40.1 Etot = -75306.5309 EKtot = 19393.1992 EPtot = -94699.7301 BOND = 773.9918 ANGLE = 2028.7981 DIHED = 2931.8733 1-4 NB = 836.2903 1-4 EEL = 9794.1146 VDWAALS = 10877.3257 EELEC = -121942.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8217.5047 VIRIAL = 8490.3738 VOLUME = 314995.0754 Density = 1.0294 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 5130.000 TEMP(K) = 302.44 PRESS = 22.6 Etot = -75240.7940 EKtot = 19545.0859 EPtot = -94785.8799 BOND = 715.3440 ANGLE = 1966.7018 DIHED = 2917.4076 1-4 NB = 850.3279 1-4 EEL = 9785.8217 VDWAALS = 10874.3694 EELEC = -121895.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8344.1196 VIRIAL = 8190.3593 VOLUME = 315152.8929 Density = 1.0289 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 5140.000 TEMP(K) = 298.96 PRESS = -119.6 Etot = -75368.6111 EKtot = 19320.1641 EPtot = -94688.7751 BOND = 752.7699 ANGLE = 2002.7421 DIHED = 2969.7206 1-4 NB = 848.1779 1-4 EEL = 9763.6857 VDWAALS = 10974.8963 EELEC = -122000.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8294.5618 VIRIAL = 9106.9311 VOLUME = 314707.9881 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 5150.000 TEMP(K) = 296.53 PRESS = 41.5 Etot = -75574.3305 EKtot = 19163.4238 EPtot = -94737.7543 BOND = 776.5655 ANGLE = 2007.8857 DIHED = 2958.1975 1-4 NB = 821.5271 1-4 EEL = 9698.2203 VDWAALS = 10918.7946 EELEC = -121918.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8205.6923 VIRIAL = 7923.3731 VOLUME = 314928.7842 Density = 1.0296 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 5160.000 TEMP(K) = 300.54 PRESS = 116.5 Etot = -75139.3250 EKtot = 19422.4609 EPtot = -94561.7860 BOND = 735.3565 ANGLE = 2030.9476 DIHED = 2942.4034 1-4 NB = 850.3354 1-4 EEL = 9746.1843 VDWAALS = 10850.5829 EELEC = -121717.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8315.1171 VIRIAL = 7525.0629 VOLUME = 314102.4468 Density = 1.0323 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 5170.000 TEMP(K) = 301.04 PRESS = -40.3 Etot = -75166.1205 EKtot = 19454.8887 EPtot = -94621.0092 BOND = 764.7960 ANGLE = 2009.9814 DIHED = 2943.3606 1-4 NB = 876.2282 1-4 EEL = 9735.0905 VDWAALS = 10933.7419 EELEC = -121884.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8433.6493 VIRIAL = 8707.1922 VOLUME = 314600.0206 Density = 1.0307 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 5180.000 TEMP(K) = 299.69 PRESS = -48.9 Etot = -75318.3713 EKtot = 19367.4902 EPtot = -94685.8616 BOND = 700.7413 ANGLE = 1952.0701 DIHED = 2931.4899 1-4 NB = 847.0947 1-4 EEL = 9824.2041 VDWAALS = 10952.7954 EELEC = -121894.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8185.7430 VIRIAL = 8517.7179 VOLUME = 314659.2352 Density = 1.0305 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 5190.000 TEMP(K) = 299.95 PRESS = -103.7 Etot = -75360.2592 EKtot = 19384.7148 EPtot = -94744.9741 BOND = 738.2017 ANGLE = 1971.4583 DIHED = 2958.5110 1-4 NB = 858.1315 1-4 EEL = 9747.5250 VDWAALS = 10853.1735 EELEC = -121871.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8311.0695 VIRIAL = 9014.5536 VOLUME = 314141.6986 Density = 1.0322 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 5200.000 TEMP(K) = 301.84 PRESS = -3.9 Etot = -74947.5237 EKtot = 19506.2578 EPtot = -94453.7815 BOND = 752.4717 ANGLE = 2075.7140 DIHED = 2963.5586 1-4 NB = 853.7548 1-4 EEL = 9789.6346 VDWAALS = 10942.3346 EELEC = -121831.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8433.1755 VIRIAL = 8459.6639 VOLUME = 314459.4114 Density = 1.0312 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 5210.000 TEMP(K) = 298.49 PRESS = 49.8 Etot = -75449.0645 EKtot = 19290.3535 EPtot = -94739.4181 BOND = 710.7900 ANGLE = 2055.8430 DIHED = 2944.0842 1-4 NB = 843.6125 1-4 EEL = 9860.5791 VDWAALS = 11054.7292 EELEC = -122209.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8248.0886 VIRIAL = 7910.2552 VOLUME = 314323.0559 Density = 1.0316 ------------------------------------------------------------------------------ NSTEP = 55000 TIME(PS) = 5220.000 TEMP(K) = 300.65 PRESS = 78.0 Etot = -74873.0139 EKtot = 19429.8750 EPtot = -94302.8889 BOND = 763.2038 ANGLE = 1957.8142 DIHED = 2937.6140 1-4 NB = 858.7281 1-4 EEL = 9749.0535 VDWAALS = 10935.2054 EELEC = -121504.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8314.7501 VIRIAL = 7784.0733 VOLUME = 315147.7594 Density = 1.0289 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 5230.000 TEMP(K) = 298.20 PRESS = 109.3 Etot = -75125.1213 EKtot = 19271.4434 EPtot = -94396.5647 BOND = 703.4840 ANGLE = 2041.0067 DIHED = 2960.6335 1-4 NB = 855.4806 1-4 EEL = 9752.7287 VDWAALS = 11001.9081 EELEC = -121711.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8213.4079 VIRIAL = 7470.8076 VOLUME = 314609.5709 Density = 1.0307 ------------------------------------------------------------------------------ NSTEP = 65000 TIME(PS) = 5240.000 TEMP(K) = 299.37 PRESS = -157.5 Etot = -75267.6889 EKtot = 19346.9922 EPtot = -94614.6811 BOND = 722.2541 ANGLE = 2009.8091 DIHED = 2947.2009 1-4 NB = 854.3227 1-4 EEL = 9785.1747 VDWAALS = 10670.2237 EELEC = -121603.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8330.0985 VIRIAL = 9401.2268 VOLUME = 315038.8660 Density = 1.0293 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 5250.000 TEMP(K) = 300.54 PRESS = 118.6 Etot = -75268.4595 EKtot = 19422.5371 EPtot = -94690.9966 BOND = 751.0379 ANGLE = 2050.1922 DIHED = 2952.7922 1-4 NB = 858.9306 1-4 EEL = 9785.3445 VDWAALS = 11165.0643 EELEC = -122254.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8246.1356 VIRIAL = 7440.5849 VOLUME = 314685.5609 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 75000 TIME(PS) = 5260.000 TEMP(K) = 298.46 PRESS = 49.8 Etot = -75270.3697 EKtot = 19288.2500 EPtot = -94558.6197 BOND = 690.6732 ANGLE = 1984.2635 DIHED = 2921.8729 1-4 NB = 854.5197 1-4 EEL = 9785.8021 VDWAALS = 10959.7699 EELEC = -121755.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8329.8492 VIRIAL = 7990.6208 VOLUME = 315239.6343 Density = 1.0286 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 5270.000 TEMP(K) = 298.81 PRESS = -231.8 Etot = -75626.1545 EKtot = 19310.9727 EPtot = -94937.1271 BOND = 745.1966 ANGLE = 2016.5228 DIHED = 2953.1882 1-4 NB = 855.4160 1-4 EEL = 9781.8614 VDWAALS = 10777.1508 EELEC = -122066.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8268.6312 VIRIAL = 9843.1252 VOLUME = 314636.7864 Density = 1.0306 ------------------------------------------------------------------------------ NSTEP = 85000 TIME(PS) = 5280.000 TEMP(K) = 298.03 PRESS = -104.3 Etot = -75297.1994 EKtot = 19260.5625 EPtot = -94557.7619 BOND = 729.8823 ANGLE = 2008.7448 DIHED = 3007.5096 1-4 NB = 837.2724 1-4 EEL = 9788.5351 VDWAALS = 10884.4431 EELEC = -121814.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8255.5611 VIRIAL = 8962.6060 VOLUME = 313968.1045 Density = 1.0328 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 5290.000 TEMP(K) = 299.39 PRESS = 179.8 Etot = -75355.4443 EKtot = 19348.3398 EPtot = -94703.7842 BOND = 729.3035 ANGLE = 1992.8875 DIHED = 2923.7738 1-4 NB = 848.6743 1-4 EEL = 9791.7264 VDWAALS = 11362.8824 EELEC = -122353.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8350.2099 VIRIAL = 7132.1448 VOLUME = 313796.0441 Density = 1.0333 ------------------------------------------------------------------------------ NSTEP = 95000 TIME(PS) = 5300.000 TEMP(K) = 300.94 PRESS = 41.6 Etot = -75310.1563 EKtot = 19448.5488 EPtot = -94758.7051 BOND = 745.7565 ANGLE = 2007.2589 DIHED = 2899.4147 1-4 NB = 835.6807 1-4 EEL = 9812.3610 VDWAALS = 11108.1301 EELEC = -122167.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8413.4713 VIRIAL = 8131.0572 VOLUME = 314544.5126 Density = 1.0309 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 5310.000 TEMP(K) = 299.19 PRESS = 41.3 Etot = -75251.4625 EKtot = 19335.1016 EPtot = -94586.5640 BOND = 732.4146 ANGLE = 2023.8270 DIHED = 2962.7693 1-4 NB = 856.9398 1-4 EEL = 9796.5728 VDWAALS = 11042.7802 EELEC = -122001.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8306.8350 VIRIAL = 8025.8712 VOLUME = 314853.5293 Density = 1.0299 ------------------------------------------------------------------------------ NSTEP = 105000 TIME(PS) = 5320.000 TEMP(K) = 299.52 PRESS = 25.0 Etot = -75241.9001 EKtot = 19356.8906 EPtot = -94598.7907 BOND = 756.4164 ANGLE = 1987.8177 DIHED = 2921.3058 1-4 NB = 848.4386 1-4 EEL = 9733.9935 VDWAALS = 10841.0205 EELEC = -121687.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8257.7738 VIRIAL = 8088.2228 VOLUME = 314727.1753 Density = 1.0303 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 5330.000 TEMP(K) = 300.70 PRESS = 71.2 Etot = -75374.2528 EKtot = 19433.0078 EPtot = -94807.2607 BOND = 720.3326 ANGLE = 2041.9180 DIHED = 2972.8179 1-4 NB = 851.1657 1-4 EEL = 9768.4027 VDWAALS = 11010.7359 EELEC = -122172.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8352.0177 VIRIAL = 7868.6389 VOLUME = 314420.5316 Density = 1.0313 ------------------------------------------------------------------------------ NSTEP = 115000 TIME(PS) = 5340.000 TEMP(K) = 300.49 PRESS = 126.4 Etot = -75278.4818 EKtot = 19419.1523 EPtot = -94697.6342 BOND = 779.2041 ANGLE = 2031.0183 DIHED = 2901.9286 1-4 NB = 839.2019 1-4 EEL = 9756.1822 VDWAALS = 11055.9459 EELEC = -122061.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8280.5290 VIRIAL = 7421.5183 VOLUME = 314800.7064 Density = 1.0300 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 5350.000 TEMP(K) = 298.17 PRESS = -318.1 Etot = -75405.5140 EKtot = 19269.4160 EPtot = -94674.9300 BOND = 709.9143 ANGLE = 2021.4813 DIHED = 2969.4867 1-4 NB = 854.6729 1-4 EEL = 9803.1510 VDWAALS = 10817.8686 EELEC = -121851.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8250.5141 VIRIAL = 10411.3328 VOLUME = 314657.6737 Density = 1.0305 ------------------------------------------------------------------------------ NSTEP = 125000 TIME(PS) = 5360.000 TEMP(K) = 301.22 PRESS = 172.2 Etot = -75151.3901 EKtot = 19466.5469 EPtot = -94617.9370 BOND = 716.4526 ANGLE = 2075.4286 DIHED = 2960.8055 1-4 NB = 836.6338 1-4 EEL = 9698.3417 VDWAALS = 11095.9009 EELEC = -122001.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8231.2628 VIRIAL = 7062.2495 VOLUME = 314346.0852 Density = 1.0315 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 5370.000 TEMP(K) = 300.47 PRESS = -102.8 Etot = -75377.5606 EKtot = 19418.3340 EPtot = -94795.8946 BOND = 764.5079 ANGLE = 2008.6711 DIHED = 2989.6869 1-4 NB = 846.3753 1-4 EEL = 9756.5277 VDWAALS = 10847.5141 EELEC = -122009.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8233.5227 VIRIAL = 8932.0465 VOLUME = 314746.3629 Density = 1.0302 ------------------------------------------------------------------------------ NSTEP = 135000 TIME(PS) = 5380.000 TEMP(K) = 298.76 PRESS = -256.1 Etot = -75479.3720 EKtot = 19307.7676 EPtot = -94787.1395 BOND = 730.0753 ANGLE = 2048.7306 DIHED = 2916.4985 1-4 NB = 827.6225 1-4 EEL = 9714.4736 VDWAALS = 10649.4116 EELEC = -121673.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8367.9193 VIRIAL = 10104.2087 VOLUME = 313995.5323 Density = 1.0327 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 5390.000 TEMP(K) = 304.36 PRESS = -216.9 Etot = -75248.2986 EKtot = 19669.1094 EPtot = -94917.4080 BOND = 745.7485 ANGLE = 1990.8564 DIHED = 2922.7557 1-4 NB = 826.9990 1-4 EEL = 9745.4277 VDWAALS = 10901.7334 EELEC = -122050.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8309.8135 VIRIAL = 9781.8899 VOLUME = 314310.6127 Density = 1.0317 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 5400.000 TEMP(K) = 300.64 PRESS = -117.1 Etot = -75333.1819 EKtot = 19428.7012 EPtot = -94761.8831 BOND = 739.1445 ANGLE = 2013.0735 DIHED = 2926.9955 1-4 NB = 833.2379 1-4 EEL = 9774.9464 VDWAALS = 10793.1259 EELEC = -121842.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8250.3847 VIRIAL = 9045.4180 VOLUME = 314430.9824 Density = 1.0313 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 5410.000 TEMP(K) = 299.51 PRESS = 34.7 Etot = -75566.5686 EKtot = 19356.0977 EPtot = -94922.6663 BOND = 777.0251 ANGLE = 1984.4704 DIHED = 2935.8640 1-4 NB = 845.5648 1-4 EEL = 9793.2233 VDWAALS = 11048.1897 EELEC = -122307.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8360.8119 VIRIAL = 8125.5314 VOLUME = 313656.7772 Density = 1.0338 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 5420.000 TEMP(K) = 302.40 PRESS = -211.7 Etot = -74974.4245 EKtot = 19542.5312 EPtot = -94516.9557 BOND = 728.7101 ANGLE = 2046.8469 DIHED = 2927.0732 1-4 NB = 861.4597 1-4 EEL = 9789.3324 VDWAALS = 10645.7600 EELEC = -121516.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8330.9386 VIRIAL = 9769.0609 VOLUME = 314700.7740 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 5430.000 TEMP(K) = 303.46 PRESS = -261.9 Etot = -75472.3671 EKtot = 19611.2129 EPtot = -95083.5800 BOND = 803.5335 ANGLE = 1975.2048 DIHED = 2911.9122 1-4 NB = 831.9042 1-4 EEL = 9691.8519 VDWAALS = 10892.0118 EELEC = -122189.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8401.4017 VIRIAL = 10178.0594 VOLUME = 314165.7161 Density = 1.0321 ------------------------------------------------------------------------------ NSTEP = 165000 TIME(PS) = 5440.000 TEMP(K) = 298.03 PRESS = -271.6 Etot = -75318.3534 EKtot = 19260.4570 EPtot = -94578.8104 BOND = 733.6152 ANGLE = 1996.2304 DIHED = 2933.7697 1-4 NB = 847.4300 1-4 EEL = 9738.6917 VDWAALS = 10731.5380 EELEC = -121560.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8266.3541 VIRIAL = 10115.5658 VOLUME = 315311.3288 Density = 1.0284 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 5450.000 TEMP(K) = 300.30 PRESS = 42.2 Etot = -75292.1246 EKtot = 19406.7441 EPtot = -94698.8688 BOND = 752.9153 ANGLE = 1968.2850 DIHED = 2932.4192 1-4 NB = 849.8116 1-4 EEL = 9740.0683 VDWAALS = 10822.8536 EELEC = -121765.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8322.8586 VIRIAL = 8035.8483 VOLUME = 315330.7583 Density = 1.0283 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 5460.000 TEMP(K) = 304.26 PRESS = 225.5 Etot = -74883.8769 EKtot = 19662.7285 EPtot = -94546.6054 BOND = 728.8587 ANGLE = 2027.2839 DIHED = 2963.0917 1-4 NB = 848.8323 1-4 EEL = 9676.3648 VDWAALS = 10786.5293 EELEC = -121577.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8334.6033 VIRIAL = 6803.7117 VOLUME = 314387.9559 Density = 1.0314 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 5470.000 TEMP(K) = 302.23 PRESS = -309.8 Etot = -74995.7321 EKtot = 19531.7480 EPtot = -94527.4801 BOND = 757.3516 ANGLE = 2016.7442 DIHED = 2926.3417 1-4 NB = 841.7954 1-4 EEL = 9785.3825 VDWAALS = 10714.5756 EELEC = -121569.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8378.7601 VIRIAL = 10486.2079 VOLUME = 315035.3201 Density = 1.0293 ------------------------------------------------------------------------------ NSTEP = 185000 TIME(PS) = 5480.000 TEMP(K) = 299.70 PRESS = -23.8 Etot = -75420.0989 EKtot = 19368.1074 EPtot = -94788.2063 BOND = 719.0941 ANGLE = 2060.5883 DIHED = 2936.6969 1-4 NB = 856.9163 1-4 EEL = 9734.3463 VDWAALS = 10952.3689 EELEC = -122048.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8347.7409 VIRIAL = 8509.1365 VOLUME = 314472.5207 Density = 1.0311 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 5490.000 TEMP(K) = 300.92 PRESS = 131.2 Etot = -75303.4404 EKtot = 19447.2559 EPtot = -94750.6963 BOND = 747.6935 ANGLE = 1933.0840 DIHED = 2924.4395 1-4 NB = 855.8478 1-4 EEL = 9772.2349 VDWAALS = 10947.5178 EELEC = -121931.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8384.5470 VIRIAL = 7493.9159 VOLUME = 314454.5957 Density = 1.0312 ------------------------------------------------------------------------------ NSTEP = 195000 TIME(PS) = 5500.000 TEMP(K) = 302.15 PRESS = 253.5 Etot = -75377.9567 EKtot = 19526.5918 EPtot = -94904.5485 BOND = 717.8879 ANGLE = 2001.3435 DIHED = 2901.6640 1-4 NB = 853.9408 1-4 EEL = 9717.6443 VDWAALS = 11195.8451 EELEC = -122292.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8411.3339 VIRIAL = 6687.0736 VOLUME = 315036.6868 Density = 1.0293 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 5510.000 TEMP(K) = 299.19 PRESS = 235.8 Etot = -75133.6371 EKtot = 19335.2539 EPtot = -94468.8910 BOND = 694.9475 ANGLE = 1986.8395 DIHED = 2922.5122 1-4 NB = 855.0728 1-4 EEL = 9692.5373 VDWAALS = 11048.5007 EELEC = -121669.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8241.3122 VIRIAL = 6637.4350 VOLUME = 314998.9972 Density = 1.0294 ------------------------------------------------------------------------------ NSTEP = 205000 TIME(PS) = 5520.000 TEMP(K) = 298.57 PRESS = -210.1 Etot = -75374.9590 EKtot = 19295.4395 EPtot = -94670.3984 BOND = 700.7050 ANGLE = 2028.4195 DIHED = 2932.2104 1-4 NB = 863.9510 1-4 EEL = 9766.7774 VDWAALS = 10894.9470 EELEC = -121857.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8316.3784 VIRIAL = 9741.2412 VOLUME = 314103.3952 Density = 1.0323 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 5530.000 TEMP(K) = 300.39 PRESS = 147.3 Etot = -75393.3454 EKtot = 19412.5312 EPtot = -94805.8767 BOND = 728.2698 ANGLE = 1977.2503 DIHED = 2928.2789 1-4 NB = 830.8744 1-4 EEL = 9757.3788 VDWAALS = 11036.1551 EELEC = -122064.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8372.4721 VIRIAL = 7371.2235 VOLUME = 314874.9703 Density = 1.0298 ------------------------------------------------------------------------------ NSTEP = 215000 TIME(PS) = 5540.000 TEMP(K) = 299.32 PRESS = -76.6 Etot = -75455.6056 EKtot = 19343.7910 EPtot = -94799.3966 BOND = 751.4418 ANGLE = 2003.7209 DIHED = 2933.3524 1-4 NB = 839.4459 1-4 EEL = 9742.8160 VDWAALS = 10880.5539 EELEC = -121950.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8323.6332 VIRIAL = 8843.6631 VOLUME = 314268.0998 Density = 1.0318 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 5550.000 TEMP(K) = 300.72 PRESS = 148.2 Etot = -75190.4119 EKtot = 19434.4902 EPtot = -94624.9021 BOND = 709.4091 ANGLE = 2032.1810 DIHED = 2981.4516 1-4 NB = 837.5158 1-4 EEL = 9731.2160 VDWAALS = 11062.9960 EELEC = -121979.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8418.5598 VIRIAL = 7412.4807 VOLUME = 314436.7386 Density = 1.0312 ------------------------------------------------------------------------------ NSTEP = 225000 TIME(PS) = 5560.000 TEMP(K) = 300.11 PRESS = -116.3 Etot = -75372.8091 EKtot = 19394.7617 EPtot = -94767.5709 BOND = 698.6551 ANGLE = 2051.8526 DIHED = 2915.1485 1-4 NB = 844.4282 1-4 EEL = 9758.3357 VDWAALS = 11008.0763 EELEC = -122044.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8319.8260 VIRIAL = 9107.6060 VOLUME = 313800.8240 Density = 1.0333 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 5570.000 TEMP(K) = 300.57 PRESS = 167.7 Etot = -75155.9425 EKtot = 19424.5586 EPtot = -94580.5011 BOND = 717.5635 ANGLE = 2008.1102 DIHED = 2926.4556 1-4 NB = 867.6736 1-4 EEL = 9775.5524 VDWAALS = 10915.7544 EELEC = -121791.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8341.6442 VIRIAL = 7201.9112 VOLUME = 314770.5941 Density = 1.0301 ------------------------------------------------------------------------------ NSTEP = 235000 TIME(PS) = 5580.000 TEMP(K) = 301.33 PRESS = 321.1 Etot = -75356.4775 EKtot = 19473.3906 EPtot = -94829.8681 BOND = 737.9081 ANGLE = 2008.0846 DIHED = 2919.6766 1-4 NB = 856.7757 1-4 EEL = 9792.0528 VDWAALS = 11186.7559 EELEC = -122331.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8346.2877 VIRIAL = 6165.5759 VOLUME = 314531.2033 Density = 1.0309 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 5590.000 TEMP(K) = 299.59 PRESS = -18.3 Etot = -75443.4888 EKtot = 19361.4434 EPtot = -94804.9321 BOND = 705.6630 ANGLE = 2028.2687 DIHED = 2887.5878 1-4 NB = 858.1892 1-4 EEL = 9695.9291 VDWAALS = 10925.7218 EELEC = -121906.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8335.7885 VIRIAL = 8460.1113 VOLUME = 314647.9474 Density = 1.0305 ------------------------------------------------------------------------------ NSTEP = 245000 TIME(PS) = 5600.000 TEMP(K) = 303.04 PRESS = -82.6 Etot = -74916.2482 EKtot = 19584.1523 EPtot = -94500.4006 BOND = 713.0522 ANGLE = 1989.7571 DIHED = 2943.4662 1-4 NB = 856.3790 1-4 EEL = 9755.4487 VDWAALS = 10808.9259 EELEC = -121567.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8390.4595 VIRIAL = 8953.1529 VOLUME = 315677.7601 Density = 1.0272 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 5610.000 TEMP(K) = 303.82 PRESS = 20.8 Etot = -74983.1156 EKtot = 19634.8242 EPtot = -94617.9398 BOND = 747.0588 ANGLE = 2035.5677 DIHED = 2931.5086 1-4 NB = 854.1786 1-4 EEL = 9754.4650 VDWAALS = 10937.5397 EELEC = -121878.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8373.6348 VIRIAL = 8232.1064 VOLUME = 314825.9022 Density = 1.0300 ------------------------------------------------------------------------------ NSTEP = 255000 TIME(PS) = 5620.000 TEMP(K) = 300.05 PRESS = -19.3 Etot = -75307.7045 EKtot = 19390.7344 EPtot = -94698.4389 BOND = 728.9022 ANGLE = 1985.1078 DIHED = 2953.8976 1-4 NB = 861.6225 1-4 EEL = 9836.9119 VDWAALS = 11036.6740 EELEC = -122101.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8253.0618 VIRIAL = 8384.4724 VOLUME = 314565.7661 Density = 1.0308 ------------------------------------------------------------------------------ NSTEP = 260000 TIME(PS) = 5630.000 TEMP(K) = 298.57 PRESS = -148.0 Etot = -75195.5546 EKtot = 19294.9375 EPtot = -94490.4921 BOND = 758.3223 ANGLE = 1970.2461 DIHED = 2905.1049 1-4 NB = 823.7609 1-4 EEL = 9729.3019 VDWAALS = 10544.2116 EELEC = -121221.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8297.4304 VIRIAL = 9301.9233 VOLUME = 314294.3952 Density = 1.0317 ------------------------------------------------------------------------------ NSTEP = 265000 TIME(PS) = 5640.000 TEMP(K) = 299.85 PRESS = -197.9 Etot = -75186.1636 EKtot = 19377.9219 EPtot = -94564.0855 BOND = 746.5521 ANGLE = 2038.2935 DIHED = 2956.2113 1-4 NB = 834.8992 1-4 EEL = 9704.3897 VDWAALS = 10756.1212 EELEC = -121600.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8397.3866 VIRIAL = 9744.2484 VOLUME = 315217.6058 Density = 1.0287 ------------------------------------------------------------------------------ NSTEP = 270000 TIME(PS) = 5650.000 TEMP(K) = 299.76 PRESS = -71.8 Etot = -75154.7651 EKtot = 19372.2168 EPtot = -94526.9819 BOND = 720.9308 ANGLE = 2036.8951 DIHED = 2942.3100 1-4 NB = 834.2844 1-4 EEL = 9765.6953 VDWAALS = 10760.1200 EELEC = -121587.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8283.4125 VIRIAL = 8771.5980 VOLUME = 314713.8300 Density = 1.0303 ------------------------------------------------------------------------------ NSTEP = 275000 TIME(PS) = 5660.000 TEMP(K) = 297.60 PRESS = 139.4 Etot = -75483.8659 EKtot = 19232.5801 EPtot = -94716.4459 BOND = 756.4127 ANGLE = 2040.8669 DIHED = 2926.8156 1-4 NB = 848.1269 1-4 EEL = 9721.0006 VDWAALS = 11055.2059 EELEC = -122064.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8343.2245 VIRIAL = 7397.4724 VOLUME = 314159.3103 Density = 1.0322 ------------------------------------------------------------------------------ NSTEP = 280000 TIME(PS) = 5670.000 TEMP(K) = 300.52 PRESS = 381.6 Etot = -75318.6856 EKtot = 19421.4785 EPtot = -94740.1641 BOND = 703.6230 ANGLE = 2004.3476 DIHED = 2904.9883 1-4 NB = 852.0502 1-4 EEL = 9761.7032 VDWAALS = 11226.2491 EELEC = -122193.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8476.2963 VIRIAL = 5884.1584 VOLUME = 314580.3663 Density = 1.0308 ------------------------------------------------------------------------------ NSTEP = 285000 TIME(PS) = 5680.000 TEMP(K) = 301.70 PRESS = 339.6 Etot = -75118.5517 EKtot = 19497.4277 EPtot = -94615.9794 BOND = 762.3265 ANGLE = 2098.5248 DIHED = 2929.4504 1-4 NB = 837.6936 1-4 EEL = 9742.7115 VDWAALS = 10981.4831 EELEC = -121968.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8290.5098 VIRIAL = 5987.4249 VOLUME = 314131.3808 Density = 1.0322 ------------------------------------------------------------------------------ NSTEP = 290000 TIME(PS) = 5690.000 TEMP(K) = 299.57 PRESS = 85.4 Etot = -75420.5130 EKtot = 19359.6758 EPtot = -94780.1888 BOND = 743.2954 ANGLE = 1987.0732 DIHED = 2902.1567 1-4 NB = 851.1380 1-4 EEL = 9696.9736 VDWAALS = 11116.0220 EELEC = -122076.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8227.5834 VIRIAL = 7647.5673 VOLUME = 314399.9331 Density = 1.0314 ------------------------------------------------------------------------------ NSTEP = 295000 TIME(PS) = 5700.000 TEMP(K) = 299.30 PRESS = -117.4 Etot = -75410.8547 EKtot = 19342.2520 EPtot = -94753.1066 BOND = 751.7886 ANGLE = 2010.0738 DIHED = 2937.0836 1-4 NB = 848.4032 1-4 EEL = 9768.6630 VDWAALS = 10664.2594 EELEC = -121733.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8261.8713 VIRIAL = 9059.0604 VOLUME = 314414.5090 Density = 1.0313 ------------------------------------------------------------------------------ NSTEP = 300000 TIME(PS) = 5710.000 TEMP(K) = 299.03 PRESS = -105.9 Etot = -75149.2963 EKtot = 19324.9258 EPtot = -94474.2221 BOND = 748.8931 ANGLE = 1992.2637 DIHED = 2927.8140 1-4 NB = 864.5546 1-4 EEL = 9732.3874 VDWAALS = 10719.0059 EELEC = -121459.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8280.5614 VIRIAL = 9000.3494 VOLUME = 314832.9463 Density = 1.0299 ------------------------------------------------------------------------------ NSTEP = 305000 TIME(PS) = 5720.000 TEMP(K) = 300.87 PRESS = -71.1 Etot = -75105.4823 EKtot = 19443.6133 EPtot = -94549.0956 BOND = 722.1647 ANGLE = 2058.0563 DIHED = 2920.9407 1-4 NB = 834.0406 1-4 EEL = 9641.9710 VDWAALS = 10692.6936 EELEC = -121418.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8302.0458 VIRIAL = 8784.8500 VOLUME = 314636.9032 Density = 1.0306 ------------------------------------------------------------------------------ NSTEP = 310000 TIME(PS) = 5730.000 TEMP(K) = 301.12 PRESS = -85.6 Etot = -75211.1665 EKtot = 19459.8457 EPtot = -94671.0122 BOND = 772.0427 ANGLE = 2004.1753 DIHED = 2948.5343 1-4 NB = 842.9587 1-4 EEL = 9708.2661 VDWAALS = 10810.3370 EELEC = -121757.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8363.1380 VIRIAL = 8944.3215 VOLUME = 314415.0337 Density = 1.0313 ------------------------------------------------------------------------------ NSTEP = 315000 TIME(PS) = 5740.000 TEMP(K) = 305.21 PRESS = -259.1 Etot = -74767.2099 EKtot = 19724.4492 EPtot = -94491.6592 BOND = 718.8358 ANGLE = 2049.1742 DIHED = 2921.2640 1-4 NB = 870.1611 1-4 EEL = 9725.9978 VDWAALS = 10979.0727 EELEC = -121756.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8520.8158 VIRIAL = 10284.8700 VOLUME = 315287.5388 Density = 1.0285 ------------------------------------------------------------------------------ NSTEP = 320000 TIME(PS) = 5750.000 TEMP(K) = 297.56 PRESS = -56.6 Etot = -75519.3830 EKtot = 19229.7598 EPtot = -94749.1427 BOND = 760.3326 ANGLE = 1983.3256 DIHED = 2922.0072 1-4 NB = 854.5704 1-4 EEL = 9742.9297 VDWAALS = 10799.2357 EELEC = -121811.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8230.5788 VIRIAL = 8615.5381 VOLUME = 314793.4665 Density = 1.0301 ------------------------------------------------------------------------------ NSTEP = 325000 TIME(PS) = 5760.000 TEMP(K) = 301.39 PRESS = 377.4 Etot = -75246.8681 EKtot = 19477.2832 EPtot = -94724.1513 BOND = 743.6595 ANGLE = 1937.8166 DIHED = 2916.0749 1-4 NB = 837.2741 1-4 EEL = 9756.3403 VDWAALS = 11002.8775 EELEC = -121918.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8389.4753 VIRIAL = 5827.9194 VOLUME = 314339.8704 Density = 1.0316 ------------------------------------------------------------------------------ NSTEP = 330000 TIME(PS) = 5770.000 TEMP(K) = 301.44 PRESS = 152.2 Etot = -75203.8207 EKtot = 19480.5684 EPtot = -94684.3891 BOND = 756.9810 ANGLE = 2003.8958 DIHED = 2926.2999 1-4 NB = 838.2454 1-4 EEL = 9684.9425 VDWAALS = 10990.3818 EELEC = -121885.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8359.4624 VIRIAL = 7324.0559 VOLUME = 315042.2825 Density = 1.0293 ------------------------------------------------------------------------------ NSTEP = 335000 TIME(PS) = 5780.000 TEMP(K) = 299.52 PRESS = -153.1 Etot = -75297.7040 EKtot = 19356.3125 EPtot = -94654.0165 BOND = 731.5598 ANGLE = 2050.3624 DIHED = 2914.1102 1-4 NB = 832.0998 1-4 EEL = 9729.9014 VDWAALS = 10750.2001 EELEC = -121662.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8287.1860 VIRIAL = 9329.0213 VOLUME = 315185.8669 Density = 1.0288 ------------------------------------------------------------------------------ NSTEP = 340000 TIME(PS) = 5790.000 TEMP(K) = 299.91 PRESS = -187.6 Etot = -75471.1991 EKtot = 19381.5488 EPtot = -94852.7479 BOND = 727.9576 ANGLE = 2039.9227 DIHED = 2944.9012 1-4 NB = 835.2584 1-4 EEL = 9736.4584 VDWAALS = 10698.4146 EELEC = -121835.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8367.4408 VIRIAL = 9641.5595 VOLUME = 314478.1911 Density = 1.0311 ------------------------------------------------------------------------------ NSTEP = 345000 TIME(PS) = 5800.000 TEMP(K) = 301.16 PRESS = -68.7 Etot = -75386.9588 EKtot = 19462.5098 EPtot = -94849.4686 BOND = 740.8702 ANGLE = 2010.0238 DIHED = 2935.7475 1-4 NB = 841.6219 1-4 EEL = 9757.3778 VDWAALS = 11010.4355 EELEC = -122145.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8340.3198 VIRIAL = 8807.1030 VOLUME = 314647.7990 Density = 1.0305 ------------------------------------------------------------------------------ NSTEP = 350000 TIME(PS) = 5810.000 TEMP(K) = 298.70 PRESS = -313.4 Etot = -75708.0020 EKtot = 19303.8320 EPtot = -95011.8340 BOND = 695.7109 ANGLE = 1980.7577 DIHED = 2880.3239 1-4 NB = 854.4229 1-4 EEL = 9753.0504 VDWAALS = 10871.7863 EELEC = -122047.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8159.3159 VIRIAL = 10286.3440 VOLUME = 314340.2278 Density = 1.0316 ------------------------------------------------------------------------------ NSTEP = 355000 TIME(PS) = 5820.000 TEMP(K) = 299.50 PRESS = 126.1 Etot = -75154.5487 EKtot = 19355.0938 EPtot = -94509.6424 BOND = 730.7466 ANGLE = 2048.9249 DIHED = 2888.0990 1-4 NB = 849.0928 1-4 EEL = 9759.5278 VDWAALS = 10955.0070 EELEC = -121741.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8370.8572 VIRIAL = 7514.1376 VOLUME = 314782.5248 Density = 1.0301 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 5830.000 TEMP(K) = 302.48 PRESS = -84.2 Etot = -75120.7028 EKtot = 19547.8730 EPtot = -94668.5758 BOND = 695.7188 ANGLE = 2006.5679 DIHED = 2914.9002 1-4 NB = 857.4829 1-4 EEL = 9726.7317 VDWAALS = 10689.8243 EELEC = -121559.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8409.0519 VIRIAL = 8980.4961 VOLUME = 314498.3922 Density = 1.0310 ------------------------------------------------------------------------------ NSTEP = 365000 TIME(PS) = 5840.000 TEMP(K) = 298.92 PRESS = -107.4 Etot = -75462.2264 EKtot = 19317.8008 EPtot = -94780.0272 BOND = 718.9328 ANGLE = 1987.3864 DIHED = 2933.3478 1-4 NB = 847.5046 1-4 EEL = 9744.4061 VDWAALS = 10833.9935 EELEC = -121845.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8344.6541 VIRIAL = 9073.1116 VOLUME = 314181.9854 Density = 1.0321 ------------------------------------------------------------------------------ NSTEP = 370000 TIME(PS) = 5850.000 TEMP(K) = 299.07 PRESS = 5.8 Etot = -75463.7379 EKtot = 19327.7812 EPtot = -94791.5192 BOND = 698.8999 ANGLE = 2043.7155 DIHED = 2960.1512 1-4 NB = 838.4501 1-4 EEL = 9716.0245 VDWAALS = 10994.3658 EELEC = -122043.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8372.4194 VIRIAL = 8333.2236 VOLUME = 314164.1220 Density = 1.0321 ------------------------------------------------------------------------------ NSTEP = 375000 TIME(PS) = 5860.000 TEMP(K) = 302.62 PRESS = 120.9 Etot = -75221.1363 EKtot = 19556.7207 EPtot = -94777.8570 BOND = 748.1311 ANGLE = 2021.8709 DIHED = 2909.2132 1-4 NB = 826.1295 1-4 EEL = 9736.8858 VDWAALS = 11188.3102 EELEC = -122208.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8337.2985 VIRIAL = 7516.2692 VOLUME = 314576.5621 Density = 1.0308 ------------------------------------------------------------------------------ NSTEP = 380000 TIME(PS) = 5870.000 TEMP(K) = 299.66 PRESS = -201.7 Etot = -75375.8506 EKtot = 19365.5215 EPtot = -94741.3721 BOND = 729.6060 ANGLE = 1988.8269 DIHED = 2949.4211 1-4 NB = 838.0894 1-4 EEL = 9669.0745 VDWAALS = 10797.4318 EELEC = -121713.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8259.4891 VIRIAL = 9632.4706 VOLUME = 315243.4494 Density = 1.0286 ------------------------------------------------------------------------------ NSTEP = 385000 TIME(PS) = 5880.000 TEMP(K) = 301.72 PRESS = 189.9 Etot = -75035.8004 EKtot = 19498.9199 EPtot = -94534.7203 BOND = 743.0635 ANGLE = 2023.7667 DIHED = 2930.1275 1-4 NB = 851.8414 1-4 EEL = 9714.8614 VDWAALS = 10977.6504 EELEC = -121776.0312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8330.2009 VIRIAL = 7038.2711 VOLUME = 315086.6136 Density = 1.0291 ------------------------------------------------------------------------------ NSTEP = 390000 TIME(PS) = 5890.000 TEMP(K) = 297.26 PRESS = -344.5 Etot = -75387.7785 EKtot = 19210.5605 EPtot = -94598.3390 BOND = 731.3858 ANGLE = 2046.5639 DIHED = 2922.8616 1-4 NB = 847.5556 1-4 EEL = 9712.7224 VDWAALS = 10692.7545 EELEC = -121552.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8215.8353 VIRIAL = 10561.1782 VOLUME = 315347.6113 Density = 1.0283 ------------------------------------------------------------------------------ NSTEP = 395000 TIME(PS) = 5900.000 TEMP(K) = 300.23 PRESS = 49.4 Etot = -75367.3674 EKtot = 19402.5684 EPtot = -94769.9358 BOND = 719.4290 ANGLE = 1930.0048 DIHED = 2911.0189 1-4 NB = 836.0306 1-4 EEL = 9774.2378 VDWAALS = 10887.3062 EELEC = -121827.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8251.7608 VIRIAL = 7916.9731 VOLUME = 314191.4543 Density = 1.0320 ------------------------------------------------------------------------------ NSTEP = 400000 TIME(PS) = 5910.000 TEMP(K) = 301.74 PRESS = 55.0 Etot = -75286.7880 EKtot = 19500.0449 EPtot = -94786.8329 BOND = 733.8167 ANGLE = 1943.8382 DIHED = 2882.6622 1-4 NB = 840.7347 1-4 EEL = 9710.4382 VDWAALS = 11011.4413 EELEC = -121909.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8358.2498 VIRIAL = 7984.7454 VOLUME = 314597.2866 Density = 1.0307 ------------------------------------------------------------------------------ NSTEP = 405000 TIME(PS) = 5920.000 TEMP(K) = 298.03 PRESS = -51.4 Etot = -75486.7961 EKtot = 19260.5820 EPtot = -94747.3781 BOND = 698.4528 ANGLE = 2013.9254 DIHED = 2966.6942 1-4 NB = 841.2632 1-4 EEL = 9699.3023 VDWAALS = 11044.4515 EELEC = -122011.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8206.5134 VIRIAL = 8555.6887 VOLUME = 314526.8601 Density = 1.0309 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 5930.000 TEMP(K) = 300.35 PRESS = -142.2 Etot = -75412.0888 EKtot = 19410.0859 EPtot = -94822.1748 BOND = 739.7281 ANGLE = 2009.4835 DIHED = 2892.6797 1-4 NB = 858.6971 1-4 EEL = 9699.7650 VDWAALS = 10851.0629 EELEC = -121873.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8411.6344 VIRIAL = 9378.7781 VOLUME = 314957.2572 Density = 1.0295 ------------------------------------------------------------------------------ NSTEP = 415000 TIME(PS) = 5940.000 TEMP(K) = 302.21 PRESS = -173.7 Etot = -75063.6344 EKtot = 19530.1777 EPtot = -94593.8121 BOND = 732.3911 ANGLE = 2000.5400 DIHED = 2881.5394 1-4 NB = 831.4030 1-4 EEL = 9769.2353 VDWAALS = 10855.6884 EELEC = -121664.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8368.1567 VIRIAL = 9548.3249 VOLUME = 314684.5096 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 5950.000 TEMP(K) = 298.93 PRESS = 281.4 Etot = -75074.5268 EKtot = 19318.7832 EPtot = -94393.3100 BOND = 766.1312 ANGLE = 2023.0513 DIHED = 2957.7495 1-4 NB = 845.7287 1-4 EEL = 9763.4490 VDWAALS = 11014.8801 EELEC = -121764.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8316.4283 VIRIAL = 6404.0472 VOLUME = 314715.0840 Density = 1.0303 ------------------------------------------------------------------------------ NSTEP = 425000 TIME(PS) = 5960.000 TEMP(K) = 302.19 PRESS = 154.1 Etot = -75420.1901 EKtot = 19528.8691 EPtot = -94949.0593 BOND = 735.5377 ANGLE = 1985.2461 DIHED = 2912.4450 1-4 NB = 836.3124 1-4 EEL = 9694.8859 VDWAALS = 11019.3351 EELEC = -122132.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8303.0550 VIRIAL = 7258.2338 VOLUME = 314100.5335 Density = 1.0323 ------------------------------------------------------------------------------ NSTEP = 430000 TIME(PS) = 5970.000 TEMP(K) = 302.29 PRESS = 41.8 Etot = -75198.4162 EKtot = 19535.8262 EPtot = -94734.2424 BOND = 747.9554 ANGLE = 1996.3438 DIHED = 2920.5289 1-4 NB = 871.6350 1-4 EEL = 9758.4528 VDWAALS = 10990.2145 EELEC = -122019.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8293.9829 VIRIAL = 8010.1134 VOLUME = 314637.3776 Density = 1.0306 ------------------------------------------------------------------------------ NSTEP = 435000 TIME(PS) = 5980.000 TEMP(K) = 302.51 PRESS = 5.4 Etot = -75171.6751 EKtot = 19550.1289 EPtot = -94721.8040 BOND = 750.9325 ANGLE = 1967.1186 DIHED = 2970.9638 1-4 NB = 842.3030 1-4 EEL = 9711.5719 VDWAALS = 10801.3278 EELEC = -121766.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8449.3105 VIRIAL = 8412.9225 VOLUME = 314705.2883 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 5990.000 TEMP(K) = 296.82 PRESS = -111.0 Etot = -75495.3381 EKtot = 19182.1230 EPtot = -94677.4611 BOND = 710.9848 ANGLE = 2000.3685 DIHED = 2921.8993 1-4 NB = 860.5773 1-4 EEL = 9736.6764 VDWAALS = 10773.8024 EELEC = -121681.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8254.2049 VIRIAL = 9006.6970 VOLUME = 314027.8450 Density = 1.0326 ------------------------------------------------------------------------------ NSTEP = 445000 TIME(PS) = 6000.000 TEMP(K) = 299.10 PRESS = -94.6 Etot = -75444.0744 EKtot = 19329.5625 EPtot = -94773.6369 BOND = 768.4755 ANGLE = 2019.1846 DIHED = 2952.2615 1-4 NB = 847.0665 1-4 EEL = 9686.8828 VDWAALS = 11006.5527 EELEC = -122054.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8309.4087 VIRIAL = 8952.2084 VOLUME = 314727.7862 Density = 1.0303 ------------------------------------------------------------------------------ NSTEP = 450000 TIME(PS) = 6010.000 TEMP(K) = 301.04 PRESS = -13.1 Etot = -75187.1061 EKtot = 19454.9590 EPtot = -94642.0651 BOND = 709.0838 ANGLE = 2009.7591 DIHED = 2921.4965 1-4 NB = 865.0297 1-4 EEL = 9711.5192 VDWAALS = 10846.0474 EELEC = -121705.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8401.0708 VIRIAL = 8490.3475 VOLUME = 315066.5853 Density = 1.0292 ------------------------------------------------------------------------------ NSTEP = 455000 TIME(PS) = 6020.000 TEMP(K) = 298.54 PRESS = -192.4 Etot = -75695.5794 EKtot = 19293.0664 EPtot = -94988.6458 BOND = 788.4747 ANGLE = 1979.0858 DIHED = 2897.0398 1-4 NB = 848.9949 1-4 EEL = 9730.2126 VDWAALS = 10915.2950 EELEC = -122147.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8277.5868 VIRIAL = 9583.2368 VOLUME = 314322.6488 Density = 1.0316 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 6030.000 TEMP(K) = 298.43 PRESS = 20.0 Etot = -75280.6084 EKtot = 19285.8672 EPtot = -94566.4756 BOND = 719.8952 ANGLE = 2023.6734 DIHED = 2923.1022 1-4 NB = 853.5948 1-4 EEL = 9695.4827 VDWAALS = 10951.0730 EELEC = -121733.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8237.9909 VIRIAL = 8101.6697 VOLUME = 315043.4941 Density = 1.0293 ------------------------------------------------------------------------------ NSTEP = 465000 TIME(PS) = 6040.000 TEMP(K) = 300.89 PRESS = 100.3 Etot = -75115.9929 EKtot = 19444.9785 EPtot = -94560.9715 BOND = 733.0415 ANGLE = 2007.2057 DIHED = 2943.1876 1-4 NB = 845.2201 1-4 EEL = 9714.0630 VDWAALS = 10878.0865 EELEC = -121681.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8332.2431 VIRIAL = 7651.5899 VOLUME = 314396.7487 Density = 1.0314 ------------------------------------------------------------------------------ NSTEP = 470000 TIME(PS) = 6050.000 TEMP(K) = 298.52 PRESS = 156.6 Etot = -75352.3025 EKtot = 19291.8809 EPtot = -94644.1834 BOND = 735.5891 ANGLE = 2033.0622 DIHED = 2896.5175 1-4 NB = 829.6980 1-4 EEL = 9720.4763 VDWAALS = 10799.2831 EELEC = -121658.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8246.7008 VIRIAL = 7182.9960 VOLUME = 314515.4197 Density = 1.0310 ------------------------------------------------------------------------------ NSTEP = 475000 TIME(PS) = 6060.000 TEMP(K) = 298.44 PRESS = -126.4 Etot = -75404.6180 EKtot = 19286.6113 EPtot = -94691.2293 BOND = 745.2542 ANGLE = 1982.3433 DIHED = 2940.2319 1-4 NB = 836.0488 1-4 EEL = 9683.0887 VDWAALS = 10694.2671 EELEC = -121572.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8307.9354 VIRIAL = 9166.6584 VOLUME = 314693.7371 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 480000 TIME(PS) = 6070.000 TEMP(K) = 299.06 PRESS = -126.7 Etot = -75470.7138 EKtot = 19327.1973 EPtot = -94797.9111 BOND = 735.9127 ANGLE = 1981.1649 DIHED = 2917.7482 1-4 NB = 863.8420 1-4 EEL = 9788.7950 VDWAALS = 10767.6925 EELEC = -121853.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8360.8495 VIRIAL = 9220.7841 VOLUME = 314331.3034 Density = 1.0316 ------------------------------------------------------------------------------ NSTEP = 485000 TIME(PS) = 6080.000 TEMP(K) = 297.97 PRESS = -41.9 Etot = -75224.4401 EKtot = 19256.3711 EPtot = -94480.8112 BOND = 748.8550 ANGLE = 2041.1316 DIHED = 2935.0570 1-4 NB = 829.8314 1-4 EEL = 9688.5894 VDWAALS = 10846.7849 EELEC = -121571.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8353.2468 VIRIAL = 8638.3014 VOLUME = 315142.5170 Density = 1.0289 ------------------------------------------------------------------------------ NSTEP = 490000 TIME(PS) = 6090.000 TEMP(K) = 298.72 PRESS = -139.9 Etot = -75807.2679 EKtot = 19305.0039 EPtot = -95112.2718 BOND = 735.9278 ANGLE = 2001.9460 DIHED = 2926.3701 1-4 NB = 841.2638 1-4 EEL = 9655.7654 VDWAALS = 10962.8910 EELEC = -122236.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8264.5129 VIRIAL = 9212.3601 VOLUME = 313876.8083 Density = 1.0331 ------------------------------------------------------------------------------ NSTEP = 495000 TIME(PS) = 6100.000 TEMP(K) = 300.48 PRESS = -109.0 Etot = -75374.9054 EKtot = 19418.6973 EPtot = -94793.6027 BOND = 694.3178 ANGLE = 1961.1259 DIHED = 2909.4671 1-4 NB = 860.4172 1-4 EEL = 9698.5815 VDWAALS = 10796.2363 EELEC = -121713.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8279.6054 VIRIAL = 9019.6079 VOLUME = 314311.7666 Density = 1.0317 ------------------------------------------------------------------------------ NSTEP = 500000 TIME(PS) = 6110.000 TEMP(K) = 299.08 PRESS = 80.3 Etot = -75495.1470 EKtot = 19328.4238 EPtot = -94823.5708 BOND = 727.4915 ANGLE = 1994.1371 DIHED = 2937.9244 1-4 NB = 855.5617 1-4 EEL = 9743.3212 VDWAALS = 11220.0578 EELEC = -122302.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8349.0395 VIRIAL = 7802.9768 VOLUME = 315069.2665 Density = 1.0292 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100 S T E P S NSTEP = 500000 TIME(PS) = 6110.000 TEMP(K) = 300.17 PRESS = -15.3 Etot = -75295.0204 EKtot = 19398.4365 EPtot = -94693.4570 BOND = 735.3271 ANGLE = 2009.2616 DIHED = 2931.6732 1-4 NB = 847.1837 1-4 EEL = 9742.9932 VDWAALS = 10911.2458 EELEC = -121871.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 8318.7517 VIRIAL = 8422.4602 VOLUME = 314615.1557 Density = 1.0307 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 6110.000 TEMP(K) = 1.69 PRESS = 159.9 Etot = 182.1905 EKtot = 109.0730 EPtot = 146.4032 BOND = 23.0408 ANGLE = 31.7908 DIHED = 23.8779 1-4 NB = 11.3701 1-4 EEL = 39.7096 VDWAALS = 147.8165 EELEC = 230.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 66.7234 VIRIAL = 1078.9751 VOLUME = 393.0209 Density = 0.0013 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 604.87 84.03 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 4.55 0.63 | RunMD 109.83 15.26 | Other 0.57 0.08 | ------------------------------ | Total 719.82 | 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 0.26 0.04 | --------------------------------- | Total 0.26 0.04 | 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 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 5000 steps: | Elapsed(s) = 7.23 Per Step(ms) = 1.45 | ns/day = 119.57 seconds/ns = 722.59 | | Average timings for all steps: | Elapsed(s) = 756.10 Per Step(ms) = 1.51 | ns/day = 114.27 seconds/ns = 756.10 | ----------------------------------------------------- | Setup CPU time: 0.73 seconds | NonSetup CPU time: 719.82 seconds | Total CPU time: 720.55 seconds 0.20 hours | Setup wall time: 1 seconds | NonSetup wall time: 756 seconds | Total wall time: 757 seconds 0.21 hours