------------------------------------------------------- Amber 24 PMEMD 2024 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 24 | Compiled date/time: Tue Feb 17 11:14:17 2026 | Run on 05/07/2026 at 10:54:04 | Executable path: pmemd.cuda | Working directory: /home/nora/SU/AMBER/equil | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: 3_Equil.in | MDOUT: 3_Equil.out | INPCRD: 2_Heat.rst7 | PARM: 1RDE.prmtop | RESTRT: 3_Equil.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 3_Equil.nc | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Equilibration at 300 K and 1 atm without restraints &cntrl imin=0, irest=1, ntx=5, nstlim=50000, dt=0.002, ntc=2, ntf=2, temp0=300.0, ntpr=500, ntwx=500, ntwr=5000, ntb=2, ntp=1, taup=2.0, cut=10.0, ntt=3, gamma_ln=1.0, ig=-1, ntr=0, / Note: ig = -1. Setting random seed to 237834 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | 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: NVIDIA GeForce RTX 3070 | CUDA Device Global Mem Size: 7840 MB | CUDA Device Num Multiprocessors: 46 | CUDA Device Core Freq: 1.73 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 24.106 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/26 Time = 14:28:28 | 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. | INFO: Virtual site frames will be inferred from bonding patterns. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 13418 NTYPES = 17 NBONH = 9860 MBONA = 3582 NTHETH = 410 MTHETA = 547 NPHIH = 890 MPHIA = 1234 NHPARM = 0 NPARM = 0 NNB = 25340 NRES = 3258 NBONA = 3582 NTHETA = 547 NPHIA = 1234 NUMBND = 41 NUMANG = 76 NPTRA = 67 NATYP = 29 NPHB = 0 IFBOX = 1 NMXRS = 34 IFCAP = 0 NEXTRA = 3229 NCOPY = 0 | Coordinate Index Table dimensions: 9 9 8 | Direct force subcell size = 6.0227 5.9121 6.0265 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 500, ntrx = 1, ntwr = 5000 iwrap = 0, ntwx = 500, 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 = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 50000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 237834 temp0 = 300.00000, tempi = 0.00000, 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 = 500 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 54.204 Box Y = 53.209 Box Z = 48.212 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 56 NFFT2 = 56 NFFT3 = 56 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 3582 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 353 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 410 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 410 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 547 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 547 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 890 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 890 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 1234 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 1234 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 50.000 ps Number of triangulated 3-point waters found: 3229 Sum of charges from parm topology file = 0.00001776 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 722836 | Integers 1218425 | Nonbonded Pairs Initial Allocation: 4058609 | GPU memory information (estimate): | KB of GPU memory in use: 102050 | KB of CPU memory in use: 28802 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 500 TIME(PS) = 51.000 TEMP(K) = 300.87 PRESS = -822.1 Etot = -36780.1775 EKtot = 6190.1313 EPtot = -42970.3089 BOND = 120.9375 ANGLE = 257.8089 DIHED = 473.3376 1-4 NB = 125.6007 1-4 EEL = -1355.6487 VDWAALS = 5340.2586 EELEC = -47932.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2992.9274 VIRIAL = 5434.8756 VOLUME = 137578.5579 Density = 0.7629 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 52.000 TEMP(K) = 301.54 PRESS = -692.1 Etot = -36766.9319 EKtot = 6204.0249 EPtot = -42970.9568 BOND = 142.3781 ANGLE = 267.1760 DIHED = 471.1059 1-4 NB = 125.3682 1-4 EEL = -1362.5788 VDWAALS = 5432.2314 EELEC = -48046.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.3335 VIRIAL = 4881.9499 VOLUME = 136158.6639 Density = 0.7709 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 53.000 TEMP(K) = 306.28 PRESS = -446.3 Etot = -36721.3601 EKtot = 6301.5005 EPtot = -43022.8606 BOND = 113.5932 ANGLE = 279.7425 DIHED = 470.8663 1-4 NB = 115.5357 1-4 EEL = -1357.4018 VDWAALS = 5375.8764 EELEC = -48021.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.8494 VIRIAL = 4244.1482 VOLUME = 135052.2138 Density = 0.7772 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 54.000 TEMP(K) = 300.23 PRESS = -53.1 Etot = -36709.4251 EKtot = 6177.0298 EPtot = -42886.4549 BOND = 136.8180 ANGLE = 287.1468 DIHED = 492.5529 1-4 NB = 119.1360 1-4 EEL = -1351.6623 VDWAALS = 5602.2610 EELEC = -48172.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.1586 VIRIAL = 3060.6688 VOLUME = 133953.8992 Density = 0.7836 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 55.000 TEMP(K) = 305.37 PRESS = -138.7 Etot = -36883.1438 EKtot = 6282.8940 EPtot = -43166.0379 BOND = 115.6852 ANGLE = 265.5050 DIHED = 469.8445 1-4 NB = 119.5155 1-4 EEL = -1365.6079 VDWAALS = 5525.0585 EELEC = -48296.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3000.3997 VIRIAL = 3399.0893 VOLUME = 133138.3415 Density = 0.7884 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 56.000 TEMP(K) = 301.85 PRESS = -533.0 Etot = -36764.8125 EKtot = 6210.4448 EPtot = -42975.2573 BOND = 115.3349 ANGLE = 278.5294 DIHED = 470.5712 1-4 NB = 126.2342 1-4 EEL = -1367.7533 VDWAALS = 5371.8334 EELEC = -47970.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.2088 VIRIAL = 4474.3735 VOLUME = 131909.5559 Density = 0.7957 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 57.000 TEMP(K) = 295.34 PRESS = -451.3 Etot = -36999.8395 EKtot = 6076.4390 EPtot = -43076.2784 BOND = 130.2108 ANGLE = 272.3745 DIHED = 465.0092 1-4 NB = 114.5815 1-4 EEL = -1362.7530 VDWAALS = 5465.0934 EELEC = -48160.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.3307 VIRIAL = 4200.0888 VOLUME = 130503.6610 Density = 0.8043 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 58.000 TEMP(K) = 299.82 PRESS = -487.0 Etot = -37011.4207 EKtot = 6168.6411 EPtot = -43180.0618 BOND = 109.2410 ANGLE = 287.0283 DIHED = 454.3356 1-4 NB = 123.0312 1-4 EEL = -1359.2018 VDWAALS = 5427.0457 EELEC = -48221.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.1603 VIRIAL = 4252.0993 VOLUME = 129535.8814 Density = 0.8103 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 59.000 TEMP(K) = 303.74 PRESS = -131.5 Etot = -36975.5422 EKtot = 6249.2388 EPtot = -43224.7810 BOND = 119.1418 ANGLE = 260.4384 DIHED = 466.0750 1-4 NB = 123.8828 1-4 EEL = -1345.5381 VDWAALS = 5619.0604 EELEC = -48467.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.8817 VIRIAL = 3330.9953 VOLUME = 128588.5361 Density = 0.8162 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 60.000 TEMP(K) = 298.66 PRESS = -273.0 Etot = -36989.8154 EKtot = 6144.7939 EPtot = -43134.6093 BOND = 133.4683 ANGLE = 263.4318 DIHED = 464.9702 1-4 NB = 118.7471 1-4 EEL = -1370.0607 VDWAALS = 5518.2600 EELEC = -48263.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.8168 VIRIAL = 3664.8798 VOLUME = 127765.2026 Density = 0.8215 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 61.000 TEMP(K) = 295.97 PRESS = -149.4 Etot = -37153.8402 EKtot = 6089.3589 EPtot = -43243.1991 BOND = 135.3307 ANGLE = 257.9645 DIHED = 469.4784 1-4 NB = 116.9905 1-4 EEL = -1346.6558 VDWAALS = 5737.9569 EELEC = -48614.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.2699 VIRIAL = 3284.5948 VOLUME = 126553.0913 Density = 0.8294 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 62.000 TEMP(K) = 300.10 PRESS = -399.3 Etot = -37017.3829 EKtot = 6174.3945 EPtot = -43191.7774 BOND = 120.7973 ANGLE = 257.9891 DIHED = 470.1589 1-4 NB = 117.4313 1-4 EEL = -1366.1118 VDWAALS = 5399.8601 EELEC = -48191.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.6005 VIRIAL = 4028.6308 VOLUME = 125501.1460 Density = 0.8363 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 63.000 TEMP(K) = 298.77 PRESS = -278.9 Etot = -36914.2723 EKtot = 6146.9082 EPtot = -43061.1805 BOND = 106.3275 ANGLE = 285.3580 DIHED = 456.9170 1-4 NB = 116.1737 1-4 EEL = -1347.9832 VDWAALS = 5598.0722 EELEC = -48276.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.6327 VIRIAL = 3659.1175 VOLUME = 124450.6253 Density = 0.8434 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 64.000 TEMP(K) = 299.77 PRESS = -348.2 Etot = -37046.4893 EKtot = 6167.6431 EPtot = -43214.1323 BOND = 129.2491 ANGLE = 271.0088 DIHED = 486.4255 1-4 NB = 121.1311 1-4 EEL = -1361.1658 VDWAALS = 5536.1549 EELEC = -48396.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.1961 VIRIAL = 3872.7031 VOLUME = 123355.0384 Density = 0.8509 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 65.000 TEMP(K) = 298.78 PRESS = -389.9 Etot = -37134.8681 EKtot = 6147.1890 EPtot = -43282.0571 BOND = 141.4283 ANGLE = 304.7409 DIHED = 478.6930 1-4 NB = 111.2152 1-4 EEL = -1381.2769 VDWAALS = 5531.5737 EELEC = -48468.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.4788 VIRIAL = 3966.5873 VOLUME = 122256.8299 Density = 0.8585 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 66.000 TEMP(K) = 299.80 PRESS = -338.5 Etot = -37046.5204 EKtot = 6168.1963 EPtot = -43214.7167 BOND = 147.7525 ANGLE = 264.3370 DIHED = 462.5944 1-4 NB = 116.2502 1-4 EEL = -1363.7903 VDWAALS = 5507.4401 EELEC = -48349.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.1738 VIRIAL = 3802.1133 VOLUME = 120796.8164 Density = 0.8689 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 67.000 TEMP(K) = 299.18 PRESS = -660.2 Etot = -37114.6866 EKtot = 6155.4268 EPtot = -43270.1133 BOND = 123.3257 ANGLE = 280.7183 DIHED = 468.1030 1-4 NB = 122.4009 1-4 EEL = -1378.4909 VDWAALS = 5359.6806 EELEC = -48245.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.9307 VIRIAL = 4568.9998 VOLUME = 119752.2281 Density = 0.8765 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 68.000 TEMP(K) = 302.92 PRESS = -310.8 Etot = -37105.7324 EKtot = 6232.3901 EPtot = -43338.1225 BOND = 126.7231 ANGLE = 267.0762 DIHED = 461.8726 1-4 NB = 124.0953 1-4 EEL = -1357.5866 VDWAALS = 5587.4915 EELEC = -48547.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.9824 VIRIAL = 3742.2192 VOLUME = 118221.1848 Density = 0.8878 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 69.000 TEMP(K) = 298.45 PRESS = -420.7 Etot = -37152.7638 EKtot = 6140.4155 EPtot = -43293.1793 BOND = 131.3648 ANGLE = 249.6908 DIHED = 468.0945 1-4 NB = 114.7048 1-4 EEL = -1352.6151 VDWAALS = 5471.2068 EELEC = -48375.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2975.0622 VIRIAL = 4038.1691 VOLUME = 117024.1563 Density = 0.8969 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 70.000 TEMP(K) = 306.34 PRESS = -589.7 Etot = -36837.8987 EKtot = 6302.6943 EPtot = -43140.5930 BOND = 142.5630 ANGLE = 272.1294 DIHED = 465.6816 1-4 NB = 120.6759 1-4 EEL = -1387.1331 VDWAALS = 5279.9541 EELEC = -48034.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2981.6672 VIRIAL = 4454.9883 VOLUME = 115711.3513 Density = 0.9071 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 71.000 TEMP(K) = 304.38 PRESS = -488.2 Etot = -36948.0334 EKtot = 6262.5156 EPtot = -43210.5490 BOND = 143.1627 ANGLE = 260.7950 DIHED = 461.6716 1-4 NB = 122.0692 1-4 EEL = -1343.5800 VDWAALS = 5343.3727 EELEC = -48198.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.2949 VIRIAL = 4179.5201 VOLUME = 114612.7447 Density = 0.9158 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 72.000 TEMP(K) = 302.53 PRESS = -553.8 Etot = -37020.9441 EKtot = 6224.4351 EPtot = -43245.3792 BOND = 135.5077 ANGLE = 273.4013 DIHED = 462.6163 1-4 NB = 118.5509 1-4 EEL = -1380.1605 VDWAALS = 5286.3618 EELEC = -48141.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.3002 VIRIAL = 4294.9040 VOLUME = 113366.0971 Density = 0.9259 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 73.000 TEMP(K) = 303.57 PRESS = -739.7 Etot = -36939.4216 EKtot = 6245.8247 EPtot = -43185.2463 BOND = 141.6235 ANGLE = 269.9389 DIHED = 462.0419 1-4 NB = 117.3194 1-4 EEL = -1370.6988 VDWAALS = 5238.1084 EELEC = -48043.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2973.6485 VIRIAL = 4767.6448 VOLUME = 112327.0281 Density = 0.9344 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 74.000 TEMP(K) = 303.12 PRESS = -399.1 Etot = -37188.7258 EKtot = 6236.5479 EPtot = -43425.2737 BOND = 127.2827 ANGLE = 253.8928 DIHED = 469.8287 1-4 NB = 118.1496 1-4 EEL = -1374.7515 VDWAALS = 5388.5988 EELEC = -48408.2747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.9348 VIRIAL = 3904.9663 VOLUME = 111183.0651 Density = 0.9440 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 75.000 TEMP(K) = 298.21 PRESS = -127.9 Etot = -37305.2352 EKtot = 6135.5181 EPtot = -43440.7533 BOND = 122.9771 ANGLE = 275.0224 DIHED = 462.6424 1-4 NB = 120.6555 1-4 EEL = -1380.0339 VDWAALS = 5545.1279 EELEC = -48587.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.1394 VIRIAL = 3190.9496 VOLUME = 109639.3425 Density = 0.9573 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 76.000 TEMP(K) = 300.57 PRESS = -355.5 Etot = -37307.1641 EKtot = 6184.0864 EPtot = -43491.2506 BOND = 134.4259 ANGLE = 302.1109 DIHED = 462.0947 1-4 NB = 117.7514 1-4 EEL = -1379.1480 VDWAALS = 5400.2884 EELEC = -48528.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.7649 VIRIAL = 3738.0827 VOLUME = 108557.7673 Density = 0.9669 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 77.000 TEMP(K) = 298.83 PRESS = -470.5 Etot = -37286.5435 EKtot = 6148.1504 EPtot = -43434.6939 BOND = 130.8169 ANGLE = 280.0487 DIHED = 474.5938 1-4 NB = 125.8827 1-4 EEL = -1382.7142 VDWAALS = 5356.9136 EELEC = -48420.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.6604 VIRIAL = 4031.4399 VOLUME = 107565.7024 Density = 0.9758 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 78.000 TEMP(K) = 302.93 PRESS = -211.5 Etot = -37247.1594 EKtot = 6232.5410 EPtot = -43479.7004 BOND = 140.3079 ANGLE = 270.9998 DIHED = 461.2897 1-4 NB = 116.0451 1-4 EEL = -1358.7896 VDWAALS = 5462.5786 EELEC = -48572.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.2732 VIRIAL = 3438.6750 VOLUME = 106320.1758 Density = 0.9872 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 79.000 TEMP(K) = 300.95 PRESS = -429.3 Etot = -37406.3551 EKtot = 6191.8823 EPtot = -43598.2374 BOND = 127.1177 ANGLE = 265.4266 DIHED = 467.3550 1-4 NB = 117.4322 1-4 EEL = -1357.9127 VDWAALS = 5324.8161 EELEC = -48542.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.0390 VIRIAL = 3900.8375 VOLUME = 105275.3604 Density = 0.9970 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 80.000 TEMP(K) = 305.20 PRESS = -221.2 Etot = -37301.5784 EKtot = 6279.3379 EPtot = -43580.9163 BOND = 122.9026 ANGLE = 288.3919 DIHED = 451.1171 1-4 NB = 121.4490 1-4 EEL = -1352.8129 VDWAALS = 5310.4951 EELEC = -48522.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.0522 VIRIAL = 3449.9609 VOLUME = 104448.6932 Density = 1.0049 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 81.000 TEMP(K) = 301.67 PRESS = -411.3 Etot = -37455.0871 EKtot = 6206.7012 EPtot = -43661.7883 BOND = 123.6979 ANGLE = 251.4900 DIHED = 477.1545 1-4 NB = 120.9071 1-4 EEL = -1365.4935 VDWAALS = 5237.0891 EELEC = -48506.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.6378 VIRIAL = 3828.6683 VOLUME = 103610.5729 Density = 1.0130 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 82.000 TEMP(K) = 303.84 PRESS = -282.1 Etot = -37695.4218 EKtot = 6251.3232 EPtot = -43946.7451 BOND = 140.1476 ANGLE = 273.6602 DIHED = 461.1566 1-4 NB = 114.3405 1-4 EEL = -1383.5768 VDWAALS = 5547.8817 EELEC = -49100.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2977.5019 VIRIAL = 3605.2026 VOLUME = 103073.1327 Density = 1.0183 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 83.000 TEMP(K) = 298.84 PRESS = -290.6 Etot = -37889.0000 EKtot = 6148.4590 EPtot = -44037.4589 BOND = 125.6797 ANGLE = 270.9387 DIHED = 450.3584 1-4 NB = 116.8479 1-4 EEL = -1373.8999 VDWAALS = 5465.0923 EELEC = -49092.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.8067 VIRIAL = 3539.6995 VOLUME = 102771.1214 Density = 1.0213 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 84.000 TEMP(K) = 299.09 PRESS = 6.5 Etot = -37847.7894 EKtot = 6153.5879 EPtot = -44001.3773 BOND = 117.0722 ANGLE = 275.3212 DIHED = 473.8950 1-4 NB = 114.2632 1-4 EEL = -1347.6309 VDWAALS = 5490.7935 EELEC = -49125.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.0717 VIRIAL = 2921.6683 VOLUME = 102587.8597 Density = 1.0231 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 85.000 TEMP(K) = 304.12 PRESS = -212.1 Etot = -37702.7086 EKtot = 6257.1543 EPtot = -43959.8629 BOND = 124.8379 ANGLE = 274.2482 DIHED = 469.2071 1-4 NB = 120.0976 1-4 EEL = -1382.2621 VDWAALS = 5472.9224 EELEC = -49038.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3008.9808 VIRIAL = 3478.1055 VOLUME = 102425.8175 Density = 1.0247 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 86.000 TEMP(K) = 290.64 PRESS = -524.6 Etot = -37906.9107 EKtot = 5979.7417 EPtot = -43886.6524 BOND = 163.4354 ANGLE = 276.7391 DIHED = 447.2536 1-4 NB = 120.6115 1-4 EEL = -1370.0847 VDWAALS = 5277.4713 EELEC = -48802.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2833.3207 VIRIAL = 3987.1167 VOLUME = 101859.8158 Density = 1.0304 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 87.000 TEMP(K) = 298.27 PRESS = 281.2 Etot = -37877.2222 EKtot = 6136.7583 EPtot = -44013.9805 BOND = 117.3997 ANGLE = 233.5343 DIHED = 476.0702 1-4 NB = 117.0828 1-4 EEL = -1344.8792 VDWAALS = 5664.7054 EELEC = -49277.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.8720 VIRIAL = 2292.1594 VOLUME = 101559.3100 Density = 1.0335 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 88.000 TEMP(K) = 292.87 PRESS = -61.0 Etot = -37722.6033 EKtot = 6025.6938 EPtot = -43748.2971 BOND = 118.6261 ANGLE = 271.2182 DIHED = 457.4856 1-4 NB = 113.4274 1-4 EEL = -1377.5887 VDWAALS = 5371.2032 EELEC = -48702.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.7405 VIRIAL = 3013.1912 VOLUME = 101270.9892 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 89.000 TEMP(K) = 295.09 PRESS = -171.6 Etot = -37743.9454 EKtot = 6071.3721 EPtot = -43815.3175 BOND = 111.8164 ANGLE = 269.9753 DIHED = 463.5723 1-4 NB = 117.0734 1-4 EEL = -1375.3714 VDWAALS = 5347.5695 EELEC = -48749.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2846.9684 VIRIAL = 3221.1552 VOLUME = 101015.0415 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 90.000 TEMP(K) = 302.67 PRESS = 414.2 Etot = -37670.6824 EKtot = 6227.2573 EPtot = -43897.9397 BOND = 139.1695 ANGLE = 276.4449 DIHED = 463.0930 1-4 NB = 117.8205 1-4 EEL = -1388.3258 VDWAALS = 5608.9429 EELEC = -49115.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.3745 VIRIAL = 2042.1503 VOLUME = 101111.9683 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 91.000 TEMP(K) = 296.51 PRESS = -189.5 Etot = -37665.9997 EKtot = 6100.4980 EPtot = -43766.4978 BOND = 138.7300 ANGLE = 261.9750 DIHED = 463.0439 1-4 NB = 116.8341 1-4 EEL = -1383.6990 VDWAALS = 5268.1732 EELEC = -48631.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.6309 VIRIAL = 3277.9443 VOLUME = 101018.2814 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 92.000 TEMP(K) = 297.55 PRESS = 142.6 Etot = -37850.6336 EKtot = 6121.9604 EPtot = -43972.5941 BOND = 125.4659 ANGLE = 257.5731 DIHED = 462.1811 1-4 NB = 116.1437 1-4 EEL = -1370.0737 VDWAALS = 5358.2413 EELEC = -48922.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.0592 VIRIAL = 2594.2427 VOLUME = 100950.9940 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 93.000 TEMP(K) = 297.51 PRESS = 317.7 Etot = -37844.0465 EKtot = 6121.0479 EPtot = -43965.0944 BOND = 128.2345 ANGLE = 258.3843 DIHED = 464.6076 1-4 NB = 112.1147 1-4 EEL = -1355.6843 VDWAALS = 5530.8803 EELEC = -49103.6314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.2079 VIRIAL = 2210.0714 VOLUME = 100904.6098 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 94.000 TEMP(K) = 294.61 PRESS = 302.9 Etot = -37794.4033 EKtot = 6061.4072 EPtot = -43855.8106 BOND = 126.0477 ANGLE = 283.0496 DIHED = 460.0506 1-4 NB = 113.1863 1-4 EEL = -1360.1393 VDWAALS = 5493.5123 EELEC = -48971.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2854.3097 VIRIAL = 2193.0463 VOLUME = 101103.8136 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 95.000 TEMP(K) = 301.41 PRESS = -198.0 Etot = -37645.5239 EKtot = 6201.2432 EPtot = -43846.7671 BOND = 145.2380 ANGLE = 278.2286 DIHED = 474.3013 1-4 NB = 111.7348 1-4 EEL = -1375.3578 VDWAALS = 5279.6891 EELEC = -48760.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.8024 VIRIAL = 3384.4086 VOLUME = 101216.2260 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 96.000 TEMP(K) = 299.18 PRESS = -179.6 Etot = -37681.9675 EKtot = 6155.3638 EPtot = -43837.3313 BOND = 124.0814 ANGLE = 283.1314 DIHED = 461.0144 1-4 NB = 118.8486 1-4 EEL = -1375.4775 VDWAALS = 5316.4454 EELEC = -48765.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.1963 VIRIAL = 3328.9587 VOLUME = 101282.0628 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 97.000 TEMP(K) = 300.07 PRESS = 100.2 Etot = -37659.8087 EKtot = 6173.7529 EPtot = -43833.5616 BOND = 131.9698 ANGLE = 261.4825 DIHED = 456.0116 1-4 NB = 109.1251 1-4 EEL = -1360.2621 VDWAALS = 5508.3705 EELEC = -48940.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.9964 VIRIAL = 2681.6595 VOLUME = 101366.9840 Density = 1.0354 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 98.000 TEMP(K) = 303.92 PRESS = 70.1 Etot = -37605.0563 EKtot = 6253.0625 EPtot = -43858.1188 BOND = 128.2802 ANGLE = 274.9733 DIHED = 467.6295 1-4 NB = 120.0569 1-4 EEL = -1374.8312 VDWAALS = 5435.4222 EELEC = -48909.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.9256 VIRIAL = 2821.6898 VOLUME = 101193.4537 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 99.000 TEMP(K) = 302.40 PRESS = 15.1 Etot = -37662.2983 EKtot = 6221.6323 EPtot = -43883.9307 BOND = 128.3008 ANGLE = 273.3757 DIHED = 471.0361 1-4 NB = 120.0836 1-4 EEL = -1363.4117 VDWAALS = 5497.3772 EELEC = -49010.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.5120 VIRIAL = 2923.5186 VOLUME = 101363.5479 Density = 1.0355 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 100.000 TEMP(K) = 300.43 PRESS = -75.3 Etot = -37656.4062 EKtot = 6181.1641 EPtot = -43837.5702 BOND = 147.9202 ANGLE = 280.8500 DIHED = 473.2680 1-4 NB = 112.1465 1-4 EEL = -1357.3373 VDWAALS = 5382.5875 EELEC = -48877.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.7459 VIRIAL = 3084.3116 VOLUME = 101221.6485 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 101.000 TEMP(K) = 301.23 PRESS = -119.7 Etot = -37778.0230 EKtot = 6197.6836 EPtot = -43975.7066 BOND = 125.3049 ANGLE = 237.2248 DIHED = 479.9381 1-4 NB = 117.8520 1-4 EEL = -1368.1894 VDWAALS = 5401.2493 EELEC = -48969.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.1711 VIRIAL = 3213.8313 VOLUME = 101209.9919 Density = 1.0371 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 102.000 TEMP(K) = 300.21 PRESS = 18.0 Etot = -37758.1750 EKtot = 6176.5762 EPtot = -43934.7511 BOND = 137.2837 ANGLE = 259.5433 DIHED = 462.2537 1-4 NB = 116.7058 1-4 EEL = -1355.9393 VDWAALS = 5438.9703 EELEC = -48993.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.0139 VIRIAL = 2827.5767 VOLUME = 101211.9615 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 103.000 TEMP(K) = 297.60 PRESS = 171.6 Etot = -37779.9472 EKtot = 6122.9194 EPtot = -43902.8667 BOND = 143.5802 ANGLE = 273.1204 DIHED = 469.7057 1-4 NB = 113.3954 1-4 EEL = -1371.2397 VDWAALS = 5462.9952 EELEC = -48994.4239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2852.4045 VIRIAL = 2478.1477 VOLUME = 101025.8382 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 104.000 TEMP(K) = 301.50 PRESS = 142.2 Etot = -37836.3356 EKtot = 6203.1187 EPtot = -44039.4543 BOND = 126.4976 ANGLE = 253.6170 DIHED = 465.0299 1-4 NB = 126.1110 1-4 EEL = -1369.6724 VDWAALS = 5494.1262 EELEC = -49135.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.8338 VIRIAL = 2631.0948 VOLUME = 100906.3834 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 105.000 TEMP(K) = 297.87 PRESS = 14.1 Etot = -37812.7041 EKtot = 6128.5015 EPtot = -43941.2055 BOND = 129.5199 ANGLE = 260.9245 DIHED = 457.2502 1-4 NB = 114.4103 1-4 EEL = -1359.4926 VDWAALS = 5380.3421 EELEC = -48924.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.2301 VIRIAL = 2875.4624 VOLUME = 101078.2062 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 106.000 TEMP(K) = 302.37 PRESS = 77.0 Etot = -37738.1365 EKtot = 6221.1055 EPtot = -43959.2419 BOND = 140.3017 ANGLE = 252.4285 DIHED = 460.1097 1-4 NB = 115.6573 1-4 EEL = -1340.6740 VDWAALS = 5496.5168 EELEC = -49083.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.3363 VIRIAL = 2739.0658 VOLUME = 101227.1392 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 107.000 TEMP(K) = 302.04 PRESS = 457.7 Etot = -37655.9578 EKtot = 6214.3330 EPtot = -43870.2908 BOND = 130.8237 ANGLE = 272.4750 DIHED = 460.0272 1-4 NB = 108.0904 1-4 EEL = -1367.0953 VDWAALS = 5521.4779 EELEC = -48996.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.2000 VIRIAL = 1933.8062 VOLUME = 101134.8611 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 108.000 TEMP(K) = 299.90 PRESS = -30.8 Etot = -37871.2848 EKtot = 6170.2563 EPtot = -44041.5412 BOND = 129.8619 ANGLE = 263.5417 DIHED = 467.5125 1-4 NB = 116.4635 1-4 EEL = -1369.5202 VDWAALS = 5489.5650 EELEC = -49138.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.7826 VIRIAL = 2955.0198 VOLUME = 101246.5769 Density = 1.0367 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 109.000 TEMP(K) = 299.24 PRESS = -67.6 Etot = -37782.0691 EKtot = 6156.7539 EPtot = -43938.8230 BOND = 139.5550 ANGLE = 280.9295 DIHED = 466.7598 1-4 NB = 119.4171 1-4 EEL = -1367.5212 VDWAALS = 5409.8903 EELEC = -48987.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.4448 VIRIAL = 3048.9347 VOLUME = 100987.9861 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 110.000 TEMP(K) = 297.23 PRESS = -126.4 Etot = -37721.5590 EKtot = 6115.2935 EPtot = -43836.8525 BOND = 127.7598 ANGLE = 283.1925 DIHED = 463.9943 1-4 NB = 119.6522 1-4 EEL = -1353.1401 VDWAALS = 5347.6144 EELEC = -48825.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.5819 VIRIAL = 3196.7485 VOLUME = 101198.7312 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 111.000 TEMP(K) = 299.23 PRESS = -144.9 Etot = -37874.2194 EKtot = 6156.3843 EPtot = -44030.6037 BOND = 147.6457 ANGLE = 263.9767 DIHED = 468.5392 1-4 NB = 119.2253 1-4 EEL = -1369.8121 VDWAALS = 5415.4727 EELEC = -49075.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.8664 VIRIAL = 3221.1656 VOLUME = 101131.3130 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 112.000 TEMP(K) = 300.56 PRESS = 82.5 Etot = -37935.8141 EKtot = 6183.7964 EPtot = -44119.6105 BOND = 118.6571 ANGLE = 282.0973 DIHED = 453.8882 1-4 NB = 124.3132 1-4 EEL = -1343.1005 VDWAALS = 5598.0325 EELEC = -49353.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.0217 VIRIAL = 2739.8584 VOLUME = 101082.1519 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 113.000 TEMP(K) = 299.02 PRESS = -32.1 Etot = -37897.4204 EKtot = 6152.2476 EPtot = -44049.6680 BOND = 137.9468 ANGLE = 265.9089 DIHED = 478.1723 1-4 NB = 109.4089 1-4 EEL = -1366.6145 VDWAALS = 5479.3555 EELEC = -49153.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2853.9216 VIRIAL = 2923.8361 VOLUME = 101024.3634 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 114.000 TEMP(K) = 296.82 PRESS = -147.2 Etot = -37805.1589 EKtot = 6106.8130 EPtot = -43911.9718 BOND = 130.5052 ANGLE = 284.9083 DIHED = 469.5171 1-4 NB = 114.6878 1-4 EEL = -1373.5386 VDWAALS = 5347.9227 EELEC = -48885.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.6944 VIRIAL = 3204.7403 VOLUME = 100997.2342 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 115.000 TEMP(K) = 299.68 PRESS = -309.1 Etot = -37828.6167 EKtot = 6165.7495 EPtot = -43994.3662 BOND = 120.7497 ANGLE = 283.0470 DIHED = 466.1771 1-4 NB = 117.6665 1-4 EEL = -1363.4642 VDWAALS = 5380.3933 EELEC = -48998.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.9532 VIRIAL = 3586.6860 VOLUME = 101089.9234 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 116.000 TEMP(K) = 304.01 PRESS = 191.9 Etot = -37697.4061 EKtot = 6254.8071 EPtot = -43952.2132 BOND = 137.9483 ANGLE = 267.3079 DIHED = 463.5439 1-4 NB = 111.1752 1-4 EEL = -1359.9507 VDWAALS = 5446.7673 EELEC = -49019.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.3859 VIRIAL = 2550.8984 VOLUME = 100989.6446 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 117.000 TEMP(K) = 297.94 PRESS = -283.2 Etot = -37840.1573 EKtot = 6129.8784 EPtot = -43970.0358 BOND = 137.3443 ANGLE = 270.5238 DIHED = 451.9967 1-4 NB = 116.5576 1-4 EEL = -1362.1235 VDWAALS = 5256.7929 EELEC = -48841.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.1253 VIRIAL = 3560.5650 VOLUME = 100637.7661 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 118.000 TEMP(K) = 304.19 PRESS = 312.8 Etot = -37690.3455 EKtot = 6258.5342 EPtot = -43948.8797 BOND = 114.6959 ANGLE = 280.1822 DIHED = 438.5657 1-4 NB = 122.6996 1-4 EEL = -1343.2196 VDWAALS = 5543.4600 EELEC = -49105.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2966.9524 VIRIAL = 2287.1015 VOLUME = 100663.5862 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 119.000 TEMP(K) = 299.42 PRESS = 74.6 Etot = -37756.9520 EKtot = 6160.3457 EPtot = -43917.2977 BOND = 138.7131 ANGLE = 240.2184 DIHED = 464.7972 1-4 NB = 118.6388 1-4 EEL = -1342.3727 VDWAALS = 5314.9085 EELEC = -48852.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.3023 VIRIAL = 2728.2904 VOLUME = 100591.3586 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 120.000 TEMP(K) = 300.25 PRESS = 95.8 Etot = -37770.2842 EKtot = 6177.4438 EPtot = -43947.7281 BOND = 140.9867 ANGLE = 263.9528 DIHED = 450.3477 1-4 NB = 112.4884 1-4 EEL = -1374.8859 VDWAALS = 5301.1584 EELEC = -48841.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.7425 VIRIAL = 2691.5493 VOLUME = 100667.7349 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 121.000 TEMP(K) = 303.74 PRESS = 31.0 Etot = -37613.5575 EKtot = 6249.3193 EPtot = -43862.8769 BOND = 137.4455 ANGLE = 265.8310 DIHED = 465.7639 1-4 NB = 114.2189 1-4 EEL = -1362.8903 VDWAALS = 5439.9102 EELEC = -48923.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2995.0923 VIRIAL = 2927.7023 VOLUME = 100746.2059 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 122.000 TEMP(K) = 304.70 PRESS = -147.9 Etot = -37743.2493 EKtot = 6269.0601 EPtot = -44012.3093 BOND = 140.1759 ANGLE = 269.0296 DIHED = 447.9142 1-4 NB = 113.7762 1-4 EEL = -1359.0771 VDWAALS = 5371.3565 EELEC = -48995.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.1895 VIRIAL = 3272.6560 VOLUME = 100999.3976 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 123.000 TEMP(K) = 300.14 PRESS = -159.3 Etot = -37752.9263 EKtot = 6175.2646 EPtot = -43928.1910 BOND = 137.6150 ANGLE = 296.0173 DIHED = 440.8069 1-4 NB = 119.0513 1-4 EEL = -1363.1037 VDWAALS = 5292.9169 EELEC = -48851.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.4907 VIRIAL = 3213.6621 VOLUME = 100665.1596 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 124.000 TEMP(K) = 293.12 PRESS = -28.5 Etot = -37865.3433 EKtot = 6030.7573 EPtot = -43896.1007 BOND = 117.9543 ANGLE = 260.3047 DIHED = 455.3794 1-4 NB = 114.0728 1-4 EEL = -1350.2465 VDWAALS = 5363.2346 EELEC = -48856.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.0355 VIRIAL = 2919.8473 VOLUME = 100620.1312 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 125.000 TEMP(K) = 299.24 PRESS = -465.1 Etot = -37832.7721 EKtot = 6156.5972 EPtot = -43989.3692 BOND = 122.5081 ANGLE = 275.7964 DIHED = 460.3759 1-4 NB = 116.5449 1-4 EEL = -1361.5519 VDWAALS = 5265.0977 EELEC = -48868.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.0199 VIRIAL = 3877.8123 VOLUME = 100663.8234 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 126.000 TEMP(K) = 297.85 PRESS = -5.3 Etot = -37800.6360 EKtot = 6128.1216 EPtot = -43928.7576 BOND = 129.6392 ANGLE = 271.6428 DIHED = 450.7553 1-4 NB = 107.5433 1-4 EEL = -1347.3244 VDWAALS = 5447.9418 EELEC = -48988.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.8977 VIRIAL = 2892.4112 VOLUME = 100859.3140 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 127.000 TEMP(K) = 297.77 PRESS = 42.7 Etot = -37846.8400 EKtot = 6126.4214 EPtot = -43973.2614 BOND = 134.8790 ANGLE = 281.2904 DIHED = 447.4140 1-4 NB = 122.0917 1-4 EEL = -1343.8968 VDWAALS = 5476.5240 EELEC = -49091.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.9257 VIRIAL = 2772.8455 VOLUME = 100855.0583 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 128.000 TEMP(K) = 298.15 PRESS = 2.3 Etot = -37810.7657 EKtot = 6134.3125 EPtot = -43945.0782 BOND = 133.1150 ANGLE = 292.2913 DIHED = 451.9846 1-4 NB = 117.3239 1-4 EEL = -1361.2781 VDWAALS = 5426.0391 EELEC = -49004.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.8508 VIRIAL = 2908.8442 VOLUME = 100801.1832 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 129.000 TEMP(K) = 297.79 PRESS = 618.8 Etot = -37771.0506 EKtot = 6126.9473 EPtot = -43897.9978 BOND = 132.3719 ANGLE = 265.8943 DIHED = 444.8144 1-4 NB = 114.3859 1-4 EEL = -1367.5388 VDWAALS = 5625.5504 EELEC = -49113.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.7419 VIRIAL = 1546.4494 VOLUME = 100836.2332 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 130.000 TEMP(K) = 296.37 PRESS = -228.9 Etot = -37836.3918 EKtot = 6097.5894 EPtot = -43933.9811 BOND = 126.2176 ANGLE = 280.8757 DIHED = 449.0817 1-4 NB = 122.7394 1-4 EEL = -1361.2648 VDWAALS = 5381.3462 EELEC = -48932.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.0457 VIRIAL = 3396.4944 VOLUME = 100867.4460 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 131.000 TEMP(K) = 301.09 PRESS = -289.4 Etot = -37691.1756 EKtot = 6194.7085 EPtot = -43885.8841 BOND = 137.8943 ANGLE = 261.1643 DIHED = 457.5274 1-4 NB = 121.8463 1-4 EEL = -1360.5608 VDWAALS = 5303.6413 EELEC = -48807.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3001.3332 VIRIAL = 3630.9638 VOLUME = 100764.3893 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 132.000 TEMP(K) = 301.48 PRESS = 74.5 Etot = -37762.8191 EKtot = 6202.7920 EPtot = -43965.6111 BOND = 135.0352 ANGLE = 268.4575 DIHED = 459.8402 1-4 NB = 113.8446 1-4 EEL = -1344.9008 VDWAALS = 5492.3109 EELEC = -49090.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.1190 VIRIAL = 2732.8517 VOLUME = 100822.2016 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 133.000 TEMP(K) = 301.86 PRESS = 144.5 Etot = -37747.7986 EKtot = 6210.4941 EPtot = -43958.2927 BOND = 153.4061 ANGLE = 281.5794 DIHED = 447.9800 1-4 NB = 112.4447 1-4 EEL = -1379.9316 VDWAALS = 5451.2268 EELEC = -49024.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2967.4379 VIRIAL = 2653.0992 VOLUME = 100766.2477 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 134.000 TEMP(K) = 305.57 PRESS = 199.2 Etot = -37625.1153 EKtot = 6287.0029 EPtot = -43912.1183 BOND = 148.0910 ANGLE = 275.0128 DIHED = 454.3167 1-4 NB = 115.1418 1-4 EEL = -1346.2469 VDWAALS = 5403.7936 EELEC = -48962.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.0635 VIRIAL = 2546.8904 VOLUME = 100707.4713 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 135.000 TEMP(K) = 300.66 PRESS = 150.7 Etot = -37885.2528 EKtot = 6185.8564 EPtot = -44071.1092 BOND = 127.4368 ANGLE = 258.5730 DIHED = 441.7702 1-4 NB = 122.1336 1-4 EEL = -1346.0894 VDWAALS = 5448.4886 EELEC = -49123.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.5675 VIRIAL = 2572.8490 VOLUME = 100704.4163 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 136.000 TEMP(K) = 298.65 PRESS = 0.2 Etot = -37693.6046 EKtot = 6144.4653 EPtot = -43838.0700 BOND = 143.6825 ANGLE = 282.0026 DIHED = 443.2478 1-4 NB = 118.7262 1-4 EEL = -1380.1991 VDWAALS = 5451.5868 EELEC = -48897.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.6127 VIRIAL = 2922.1851 VOLUME = 100774.7606 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 137.000 TEMP(K) = 304.61 PRESS = 141.2 Etot = -37790.7598 EKtot = 6267.1221 EPtot = -44057.8819 BOND = 147.5816 ANGLE = 258.5811 DIHED = 460.4067 1-4 NB = 118.4080 1-4 EEL = -1351.0212 VDWAALS = 5549.5112 EELEC = -49241.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.9854 VIRIAL = 2609.8471 VOLUME = 101107.8510 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 138.000 TEMP(K) = 302.06 PRESS = 232.3 Etot = -37797.6823 EKtot = 6214.7217 EPtot = -44012.4040 BOND = 132.4451 ANGLE = 253.6477 DIHED = 464.0852 1-4 NB = 121.8299 1-4 EEL = -1384.9316 VDWAALS = 5584.6150 EELEC = -49184.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.3459 VIRIAL = 2410.9650 VOLUME = 101164.1359 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 139.000 TEMP(K) = 298.56 PRESS = 20.5 Etot = -37727.0424 EKtot = 6142.7329 EPtot = -43869.7753 BOND = 146.6459 ANGLE = 276.1346 DIHED = 466.6807 1-4 NB = 115.9494 1-4 EEL = -1349.2658 VDWAALS = 5403.7911 EELEC = -48929.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.8500 VIRIAL = 2816.9998 VOLUME = 101118.9550 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 140.000 TEMP(K) = 296.50 PRESS = -182.2 Etot = -37880.4954 EKtot = 6100.3501 EPtot = -43980.8455 BOND = 123.6103 ANGLE = 282.0909 DIHED = 445.7068 1-4 NB = 115.3415 1-4 EEL = -1332.2980 VDWAALS = 5363.7907 EELEC = -48979.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2851.3879 VIRIAL = 3248.3860 VOLUME = 100911.7863 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 141.000 TEMP(K) = 298.02 PRESS = 422.9 Etot = -37875.7678 EKtot = 6131.4878 EPtot = -44007.2556 BOND = 111.8114 ANGLE = 246.8854 DIHED = 464.1645 1-4 NB = 115.6546 1-4 EEL = -1336.8240 VDWAALS = 5526.7335 EELEC = -49135.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2871.4088 VIRIAL = 1948.4281 VOLUME = 101075.0711 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 142.000 TEMP(K) = 301.45 PRESS = -236.2 Etot = -37840.3166 EKtot = 6202.2324 EPtot = -44042.5490 BOND = 125.5188 ANGLE = 270.5740 DIHED = 467.1307 1-4 NB = 117.2173 1-4 EEL = -1356.8822 VDWAALS = 5338.5998 EELEC = -49004.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.3421 VIRIAL = 3449.2901 VOLUME = 100973.8982 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 143.000 TEMP(K) = 299.39 PRESS = -24.3 Etot = -37856.6194 EKtot = 6159.6729 EPtot = -44016.2923 BOND = 128.8558 ANGLE = 290.3735 DIHED = 458.3222 1-4 NB = 113.8721 1-4 EEL = -1357.7578 VDWAALS = 5472.7496 EELEC = -49122.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.7290 VIRIAL = 2954.5781 VOLUME = 100935.6647 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 144.000 TEMP(K) = 299.29 PRESS = 68.7 Etot = -37842.4982 EKtot = 6157.6191 EPtot = -44000.1173 BOND = 141.0958 ANGLE = 272.0148 DIHED = 449.6026 1-4 NB = 116.3933 1-4 EEL = -1376.2810 VDWAALS = 5491.7299 EELEC = -49094.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.5674 VIRIAL = 2750.6169 VOLUME = 101110.1815 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 145.000 TEMP(K) = 302.19 PRESS = -236.9 Etot = -37801.8664 EKtot = 6217.4307 EPtot = -44019.2971 BOND = 132.9535 ANGLE = 279.7193 DIHED = 442.1179 1-4 NB = 118.4939 1-4 EEL = -1362.0707 VDWAALS = 5322.9665 EELEC = -48953.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.2126 VIRIAL = 3466.5038 VOLUME = 101144.9659 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 146.000 TEMP(K) = 301.76 PRESS = 147.9 Etot = -37807.3590 EKtot = 6208.6230 EPtot = -44015.9820 BOND = 141.3778 ANGLE = 278.5988 DIHED = 463.6293 1-4 NB = 125.4653 1-4 EEL = -1367.2126 VDWAALS = 5487.1182 EELEC = -49144.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.9962 VIRIAL = 2599.0305 VOLUME = 101105.3258 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 147.000 TEMP(K) = 303.35 PRESS = 36.0 Etot = -37780.8781 EKtot = 6241.1841 EPtot = -44022.0622 BOND = 133.3109 ANGLE = 260.3453 DIHED = 469.1001 1-4 NB = 115.8392 1-4 EEL = -1348.3102 VDWAALS = 5411.1615 EELEC = -49063.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.7481 VIRIAL = 2845.0146 VOLUME = 101294.7113 Density = 1.0362 ------------------------------------------------------------------------------ NSTEP = 49000 TIME(PS) = 148.000 TEMP(K) = 298.13 PRESS = -194.8 Etot = -37880.6847 EKtot = 6133.8320 EPtot = -44014.5167 BOND = 135.5402 ANGLE = 268.7980 DIHED = 461.7302 1-4 NB = 116.8051 1-4 EEL = -1343.8008 VDWAALS = 5389.0520 EELEC = -49042.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.3707 VIRIAL = 3286.4582 VOLUME = 101055.4772 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 149.000 TEMP(K) = 295.70 PRESS = 101.3 Etot = -37955.3753 EKtot = 6083.8174 EPtot = -44039.1927 BOND = 124.3044 ANGLE = 277.6765 DIHED = 455.5203 1-4 NB = 111.3937 1-4 EEL = -1355.4560 VDWAALS = 5364.9152 EELEC = -49017.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.8257 VIRIAL = 2658.5505 VOLUME = 101118.7090 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 150.000 TEMP(K) = 300.18 PRESS = -276.7 Etot = -37986.5179 EKtot = 6175.9243 EPtot = -44162.4422 BOND = 127.8601 ANGLE = 256.3932 DIHED = 473.4339 1-4 NB = 118.0394 1-4 EEL = -1374.6559 VDWAALS = 5408.2370 EELEC = -49171.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.7269 VIRIAL = 3519.0447 VOLUME = 101165.5199 Density = 1.0375 ------------------------------------------------------------------------------ A V E R A G E S O V E R 100 S T E P S NSTEP = 50000 TIME(PS) = 150.000 TEMP(K) = 300.14 PRESS = -125.2 Etot = -37555.8933 EKtot = 6175.2878 EPtot = -43731.1811 BOND = 131.4001 ANGLE = 270.5353 DIHED = 462.3306 1-4 NB = 117.5196 1-4 EEL = -1362.6144 VDWAALS = 5431.8035 EELEC = -48782.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.2571 VIRIAL = 3244.3290 VOLUME = 107118.4865 Density = 0.9883 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50000 TIME(PS) = 150.000 TEMP(K) = 2.97 PRESS = 275.8 Etot = 364.2090 EKtot = 61.1554 EPtot = 349.1840 BOND = 10.3472 ANGLE = 12.6464 DIHED = 9.9205 1-4 NB = 4.0912 1-4 EEL = 12.6938 VDWAALS = 101.9933 EELEC = 355.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 40.5041 VIRIAL = 688.3416 VOLUME = 10639.8891 Density = 0.0854 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 24.37 80.49 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.28 0.93 | RunMD 5.41 17.88 | Other 0.21 0.70 | ------------------------------ | Total 30.28 | 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 0.14 0.46 | --------------------------------- | Total 0.14 0.46 | 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 49500 steps: | Elapsed(s) = 30.00 Per Step(ms) = 0.61 | ns/day = 285.15 seconds/ns = 303.00 | | Average timings for all steps: | Elapsed(s) = 30.27 Per Step(ms) = 0.61 | ns/day = 285.40 seconds/ns = 302.74 | ----------------------------------------------------- | Setup CPU time: 4.22 seconds | NonSetup CPU time: 30.28 seconds | Total CPU time: 34.50 seconds 0.01 hours | Setup wall time: 1 seconds | NonSetup wall time: 30 seconds | Total wall time: 31 seconds 0.01 hours