------------------------------------------------------- Amber 22 PMEMD 2022 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 22 | Compiled date/time: Wed May 4 13:02:57 2022 | Run on 03/20/2023 at 16:17:32 | Executable path: /home/famrein/Downloads/Amber22/amber22/bin/pmemd | Working directory: /home/famrein/Downloads/westpa_tutorials-main/additional_tutorials/basic_nacl_amber/traj_segs/000001/000003 | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: md.in | MDOUT: seg.log | INPCRD: parent.rst | PARM: nacl.parm7 | RESTRT: seg.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: seg.nc | MDINFO: seg.nfo | MDFRC: mdfrc Here is the input file: 5 ps unrestrained NVT production using Langevin thermostat &cntrl ntx = 5, irest = 1, ig = 37089, dt = 0.002, nstlim = 1000, nscm = 500, gamma_ln = 1.0, ntf = 2, ntc = 2, ntb = 1, ntt = 3, temp0 = 300.0, cut = 10.0, ntpr = 5, ntxo = 2, ntwr = 2500, ioutfm = 1, ntwx = 500, iwrap = 0, &end | irandom = 1, using AMBER's internal random number generator (default). | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | EMIL | Largest sphere to fit in unit cell has radius = 15.324 | New format PARM file being parsed. | Version = 1.000 Date = 05/29/19 Time = 09:57:43 | 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 = 4010 NTYPES = 4 NBONH = 4008 MBONA = 0 NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0 NHPARM = 0 NPARM = 0 NNB = 5346 NRES = 1338 NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2 NUMANG = 0 NPTRA = 0 NATYP = 4 NPHB = 0 IFBOX = 2 NMXRS = 3 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 6 6 6 | Direct force subcell size = 6.2559 6.2559 6.2559 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 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 = 5, ntrx = 1, ntwr = 2500 iwrap = 0, ntwx = 500, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, 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 = 1000, nscm = 500, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 37089 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 5 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 37.535 Box Y = 37.535 Box Z = 37.535 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 1020.000 ps Number of triangulated 3-point waters found: 1336 Sum of charges from parm topology file = 0.00000000 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 243580 | Integers 108273 | Nonbonded Pairs Initial Allocation: 1212924 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 5 TIME(PS) = 1020.010 TEMP(K) = 300.67 PRESS = 0.0 Etot = -10458.6525 EKtot = 2396.5169 EPtot = -12855.1694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1834.5673 EELEC = -14689.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2574E-03 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 1020.020 TEMP(K) = 304.97 PRESS = 0.0 Etot = -10457.6217 EKtot = 2430.8184 EPtot = -12888.4401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1832.2622 EELEC = -14720.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3724E-03 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 1020.030 TEMP(K) = 300.90 PRESS = 0.0 Etot = -10444.6023 EKtot = 2398.3380 EPtot = -12842.9403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.2587 EELEC = -14680.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-03 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 1020.040 TEMP(K) = 302.74 PRESS = 0.0 Etot = -10451.0159 EKtot = 2413.0207 EPtot = -12864.0367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1849.3181 EELEC = -14713.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-03 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 1020.050 TEMP(K) = 300.55 PRESS = 0.0 Etot = -10442.6406 EKtot = 2395.5382 EPtot = -12838.1788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1861.4820 EELEC = -14699.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-03 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 1020.060 TEMP(K) = 306.02 PRESS = 0.0 Etot = -10430.1860 EKtot = 2439.1762 EPtot = -12869.3622 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1856.2861 EELEC = -14725.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-03 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 1020.070 TEMP(K) = 299.60 PRESS = 0.0 Etot = -10430.2638 EKtot = 2387.9654 EPtot = -12818.2292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1840.3737 EELEC = -14658.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 1020.080 TEMP(K) = 309.70 PRESS = 0.0 Etot = -10434.0273 EKtot = 2468.4765 EPtot = -12902.5038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.6751 EELEC = -14740.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3917E-03 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 1020.090 TEMP(K) = 307.89 PRESS = 0.0 Etot = -10438.7619 EKtot = 2454.0748 EPtot = -12892.8367 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1864.9141 EELEC = -14757.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-03 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 1020.100 TEMP(K) = 296.05 PRESS = 0.0 Etot = -10449.7963 EKtot = 2359.6781 EPtot = -12809.4744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1920.0315 EELEC = -14729.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-05 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 1020.110 TEMP(K) = 304.79 PRESS = 0.0 Etot = -10446.0988 EKtot = 2429.3745 EPtot = -12875.4733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.5858 EELEC = -14838.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 1020.120 TEMP(K) = 304.71 PRESS = 0.0 Etot = -10443.9801 EKtot = 2428.7056 EPtot = -12872.6857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.5039 EELEC = -14849.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 1020.130 TEMP(K) = 297.93 PRESS = 0.0 Etot = -10458.5185 EKtot = 2374.6645 EPtot = -12833.1830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.8217 EELEC = -14810.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2950E-03 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 1020.140 TEMP(K) = 300.99 PRESS = 0.0 Etot = -10466.0072 EKtot = 2399.0983 EPtot = -12865.1054 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.0175 EELEC = -14848.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-03 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 1020.150 TEMP(K) = 304.04 PRESS = 0.0 Etot = -10471.1864 EKtot = 2423.3735 EPtot = -12894.5599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.6628 EELEC = -14871.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5895E-05 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 1020.160 TEMP(K) = 300.29 PRESS = 0.0 Etot = -10469.9703 EKtot = 2393.5160 EPtot = -12863.4862 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.4323 EELEC = -14824.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9017E-05 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 1020.170 TEMP(K) = 298.63 PRESS = 0.0 Etot = -10472.9336 EKtot = 2380.2772 EPtot = -12853.2108 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1926.1042 EELEC = -14779.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-03 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 1020.180 TEMP(K) = 300.40 PRESS = 0.0 Etot = -10466.0199 EKtot = 2394.3437 EPtot = -12860.3636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1874.6901 EELEC = -14735.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-04 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 1020.190 TEMP(K) = 301.36 PRESS = 0.0 Etot = -10469.6552 EKtot = 2402.0140 EPtot = -12871.6692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.5417 EELEC = -14709.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-03 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 1020.200 TEMP(K) = 300.48 PRESS = 0.0 Etot = -10471.5184 EKtot = 2395.0335 EPtot = -12866.5518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1825.4280 EELEC = -14691.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 1020.210 TEMP(K) = 298.71 PRESS = 0.0 Etot = -10473.8368 EKtot = 2380.8896 EPtot = -12854.7264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1821.1292 EELEC = -14675.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-03 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 1020.220 TEMP(K) = 297.74 PRESS = 0.0 Etot = -10481.7230 EKtot = 2373.2103 EPtot = -12854.9333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1838.6672 EELEC = -14693.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-03 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 1020.230 TEMP(K) = 294.56 PRESS = 0.0 Etot = -10479.0515 EKtot = 2347.8283 EPtot = -12826.8798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1870.2361 EELEC = -14697.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-03 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 1020.240 TEMP(K) = 294.21 PRESS = 0.0 Etot = -10468.8159 EKtot = 2345.0023 EPtot = -12813.8182 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1889.2435 EELEC = -14703.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6222E-04 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 1020.250 TEMP(K) = 298.81 PRESS = 0.0 Etot = -10467.4445 EKtot = 2381.6702 EPtot = -12849.1147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.9005 EELEC = -14745.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-03 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 1020.260 TEMP(K) = 297.73 PRESS = 0.0 Etot = -10468.1699 EKtot = 2373.1133 EPtot = -12841.2833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1903.7461 EELEC = -14745.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5719E-05 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 1020.270 TEMP(K) = 296.51 PRESS = 0.0 Etot = -10467.5609 EKtot = 2363.3420 EPtot = -12830.9030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.7545 EELEC = -14750.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 1020.280 TEMP(K) = 299.12 PRESS = 0.0 Etot = -10482.6792 EKtot = 2384.1343 EPtot = -12866.8135 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1921.9405 EELEC = -14788.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-03 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 1020.290 TEMP(K) = 296.82 PRESS = 0.0 Etot = -10478.6075 EKtot = 2365.8103 EPtot = -12844.4178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.8416 EELEC = -14749.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-03 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 1020.300 TEMP(K) = 300.07 PRESS = 0.0 Etot = -10474.5016 EKtot = 2391.7060 EPtot = -12866.2076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1894.3902 EELEC = -14760.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-03 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 1020.310 TEMP(K) = 302.52 PRESS = 0.0 Etot = -10465.5528 EKtot = 2411.2940 EPtot = -12876.8468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.9975 EELEC = -14776.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-03 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 1020.320 TEMP(K) = 297.64 PRESS = 0.0 Etot = -10467.2011 EKtot = 2372.3619 EPtot = -12839.5629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1911.6203 EELEC = -14751.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-03 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 1020.330 TEMP(K) = 295.29 PRESS = 0.0 Etot = -10475.2052 EKtot = 2353.6591 EPtot = -12828.8643 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1885.1851 EELEC = -14714.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-03 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 1020.340 TEMP(K) = 295.36 PRESS = 0.0 Etot = -10488.0002 EKtot = 2354.1806 EPtot = -12842.1808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1849.3831 EELEC = -14691.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-03 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 1020.350 TEMP(K) = 299.53 PRESS = 0.0 Etot = -10497.6718 EKtot = 2387.4469 EPtot = -12885.1187 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1824.3223 EELEC = -14709.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-03 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 1020.360 TEMP(K) = 306.02 PRESS = 0.0 Etot = -10502.7292 EKtot = 2439.1944 EPtot = -12941.9236 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1814.4305 EELEC = -14756.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5395E-03 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 1020.370 TEMP(K) = 298.75 PRESS = 0.0 Etot = -10494.5887 EKtot = 2381.2280 EPtot = -12875.8167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1834.0185 EELEC = -14709.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4054E-03 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 1020.380 TEMP(K) = 296.27 PRESS = 0.0 Etot = -10495.5375 EKtot = 2361.4473 EPtot = -12856.9848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1859.9608 EELEC = -14716.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2785E-03 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 1020.390 TEMP(K) = 297.68 PRESS = 0.0 Etot = -10494.0809 EKtot = 2372.7041 EPtot = -12866.7849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1878.1353 EELEC = -14744.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3585E-03 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 1020.400 TEMP(K) = 300.25 PRESS = 0.0 Etot = -10493.0705 EKtot = 2393.1482 EPtot = -12886.2186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1893.9616 EELEC = -14780.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5838E-03 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 1020.410 TEMP(K) = 297.59 PRESS = 0.0 Etot = -10490.0159 EKtot = 2371.9569 EPtot = -12861.9728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.9061 EELEC = -14780.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-03 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 1020.420 TEMP(K) = 301.53 PRESS = 0.0 Etot = -10483.0195 EKtot = 2403.3804 EPtot = -12886.3999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.4600 EELEC = -14818.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-03 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 1020.430 TEMP(K) = 300.81 PRESS = 0.0 Etot = -10465.0710 EKtot = 2397.6653 EPtot = -12862.7364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1911.5175 EELEC = -14774.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-03 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 1020.440 TEMP(K) = 299.94 PRESS = 0.0 Etot = -10465.5125 EKtot = 2390.7026 EPtot = -12856.2150 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1884.3391 EELEC = -14740.5541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-03 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 1020.450 TEMP(K) = 304.27 PRESS = 0.0 Etot = -10478.0517 EKtot = 2425.1867 EPtot = -12903.2384 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.0900 EELEC = -14776.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-03 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 1020.460 TEMP(K) = 305.63 PRESS = 0.0 Etot = -10479.5671 EKtot = 2436.0467 EPtot = -12915.6138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.1996 EELEC = -14788.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2644E-03 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 1020.470 TEMP(K) = 304.31 PRESS = 0.0 Etot = -10483.1929 EKtot = 2425.5040 EPtot = -12908.6968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1880.0338 EELEC = -14788.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-03 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 1020.480 TEMP(K) = 301.75 PRESS = 0.0 Etot = -10481.7630 EKtot = 2405.1026 EPtot = -12886.8656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1871.7960 EELEC = -14758.6616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-03 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 1020.490 TEMP(K) = 307.94 PRESS = 0.0 Etot = -10481.2262 EKtot = 2454.4987 EPtot = -12935.7249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1857.8266 EELEC = -14793.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9585E-04 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 1020.500 TEMP(K) = 305.83 PRESS = 0.0 Etot = -10477.2495 EKtot = 2437.6717 EPtot = -12914.9213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1866.3810 EELEC = -14781.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-04 ------------------------------------------------------------------------------ NSTEP = 255 TIME(PS) = 1020.510 TEMP(K) = 301.56 PRESS = 0.0 Etot = -10477.5954 EKtot = 2403.6150 EPtot = -12881.2104 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.7446 EELEC = -14762.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-03 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 1020.520 TEMP(K) = 301.54 PRESS = 0.0 Etot = -10469.8383 EKtot = 2403.4693 EPtot = -12873.3075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1884.0545 EELEC = -14757.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-06 ------------------------------------------------------------------------------ NSTEP = 265 TIME(PS) = 1020.530 TEMP(K) = 299.75 PRESS = 0.0 Etot = -10470.7677 EKtot = 2389.2214 EPtot = -12859.9892 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1876.4711 EELEC = -14736.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7741E-04 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 1020.540 TEMP(K) = 301.03 PRESS = 0.0 Etot = -10476.4378 EKtot = 2399.3581 EPtot = -12875.7959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1850.9496 EELEC = -14726.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ NSTEP = 275 TIME(PS) = 1020.550 TEMP(K) = 304.10 PRESS = 0.0 Etot = -10470.0501 EKtot = 2423.8689 EPtot = -12893.9190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1828.4952 EELEC = -14722.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9247E-05 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 1020.560 TEMP(K) = 302.46 PRESS = 0.0 Etot = -10466.5318 EKtot = 2410.8298 EPtot = -12877.3616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1824.3049 EELEC = -14701.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ NSTEP = 285 TIME(PS) = 1020.570 TEMP(K) = 305.30 PRESS = 0.0 Etot = -10466.4130 EKtot = 2433.4242 EPtot = -12899.8372 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1816.1434 EELEC = -14715.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-03 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 1020.580 TEMP(K) = 307.52 PRESS = 0.0 Etot = -10481.4324 EKtot = 2451.1169 EPtot = -12932.5493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1822.1784 EELEC = -14754.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2706E-03 ------------------------------------------------------------------------------ NSTEP = 295 TIME(PS) = 1020.590 TEMP(K) = 303.08 PRESS = 0.0 Etot = -10475.9801 EKtot = 2415.7433 EPtot = -12891.7234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1851.6880 EELEC = -14743.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-03 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 1020.600 TEMP(K) = 300.24 PRESS = 0.0 Etot = -10472.4855 EKtot = 2393.0656 EPtot = -12865.5511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1880.3236 EELEC = -14745.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-03 ------------------------------------------------------------------------------ NSTEP = 305 TIME(PS) = 1020.610 TEMP(K) = 303.51 PRESS = 0.0 Etot = -10470.6183 EKtot = 2419.1493 EPtot = -12889.7676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1874.2151 EELEC = -14763.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 1020.620 TEMP(K) = 306.09 PRESS = 0.0 Etot = -10467.2285 EKtot = 2439.7660 EPtot = -12906.9945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.5866 EELEC = -14775.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-03 ------------------------------------------------------------------------------ NSTEP = 315 TIME(PS) = 1020.630 TEMP(K) = 305.13 PRESS = 0.0 Etot = -10470.0329 EKtot = 2432.0716 EPtot = -12902.1045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1874.0098 EELEC = -14776.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-03 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 1020.640 TEMP(K) = 301.89 PRESS = 0.0 Etot = -10462.0583 EKtot = 2406.2508 EPtot = -12868.3091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.6693 EELEC = -14741.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-03 ------------------------------------------------------------------------------ NSTEP = 325 TIME(PS) = 1020.650 TEMP(K) = 304.86 PRESS = 0.0 Etot = -10467.5585 EKtot = 2429.9204 EPtot = -12897.4789 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1871.0097 EELEC = -14768.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 1020.660 TEMP(K) = 304.43 PRESS = 0.0 Etot = -10475.6472 EKtot = 2426.4905 EPtot = -12902.1377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1893.7599 EELEC = -14795.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-03 ------------------------------------------------------------------------------ NSTEP = 335 TIME(PS) = 1020.670 TEMP(K) = 305.67 PRESS = 0.0 Etot = -10475.1061 EKtot = 2436.4193 EPtot = -12911.5254 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.5028 EELEC = -14826.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3075E-03 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 1020.680 TEMP(K) = 308.32 PRESS = 0.0 Etot = -10475.1815 EKtot = 2457.5051 EPtot = -12932.6866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.2166 EELEC = -14864.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7205E-05 ------------------------------------------------------------------------------ NSTEP = 345 TIME(PS) = 1020.690 TEMP(K) = 301.30 PRESS = 0.0 Etot = -10477.2680 EKtot = 2401.5834 EPtot = -12878.8514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.5759 EELEC = -14848.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-03 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 1020.700 TEMP(K) = 296.48 PRESS = 0.0 Etot = -10484.3336 EKtot = 2363.1613 EPtot = -12847.4949 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1998.7795 EELEC = -14846.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ NSTEP = 355 TIME(PS) = 1020.710 TEMP(K) = 300.52 PRESS = 0.0 Etot = -10469.4518 EKtot = 2395.3659 EPtot = -12864.8176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.7655 EELEC = -14845.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-03 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 1020.720 TEMP(K) = 308.22 PRESS = 0.0 Etot = -10480.8584 EKtot = 2456.6998 EPtot = -12937.5582 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.0237 EELEC = -14869.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-03 ------------------------------------------------------------------------------ NSTEP = 365 TIME(PS) = 1020.730 TEMP(K) = 304.98 PRESS = 0.0 Etot = -10471.5479 EKtot = 2430.8740 EPtot = -12902.4220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.6892 EELEC = -14799.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-03 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 1020.740 TEMP(K) = 307.92 PRESS = 0.0 Etot = -10456.0249 EKtot = 2454.3468 EPtot = -12910.3717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1886.5816 EELEC = -14796.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ NSTEP = 375 TIME(PS) = 1020.750 TEMP(K) = 305.31 PRESS = 0.0 Etot = -10458.1288 EKtot = 2433.5410 EPtot = -12891.6698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.4914 EELEC = -14789.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-04 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 1020.760 TEMP(K) = 300.68 PRESS = 0.0 Etot = -10464.7787 EKtot = 2396.6415 EPtot = -12861.4202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.8256 EELEC = -14766.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-03 ------------------------------------------------------------------------------ NSTEP = 385 TIME(PS) = 1020.770 TEMP(K) = 308.19 PRESS = 0.0 Etot = -10460.7904 EKtot = 2456.4415 EPtot = -12917.2320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.7803 EELEC = -14813.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-04 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 1020.780 TEMP(K) = 307.67 PRESS = 0.0 Etot = -10474.4774 EKtot = 2452.2893 EPtot = -12926.7667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.0920 EELEC = -14834.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4390E-04 ------------------------------------------------------------------------------ NSTEP = 395 TIME(PS) = 1020.790 TEMP(K) = 304.24 PRESS = 0.0 Etot = -10468.9440 EKtot = 2425.0127 EPtot = -12893.9567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1924.7275 EELEC = -14818.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 1020.800 TEMP(K) = 303.42 PRESS = 0.0 Etot = -10477.2653 EKtot = 2418.4581 EPtot = -12895.7234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1920.3849 EELEC = -14816.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-03 ------------------------------------------------------------------------------ NSTEP = 405 TIME(PS) = 1020.810 TEMP(K) = 299.48 PRESS = 0.0 Etot = -10476.8129 EKtot = 2387.0085 EPtot = -12863.8214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.2356 EELEC = -14782.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-03 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 1020.820 TEMP(K) = 301.11 PRESS = 0.0 Etot = -10469.0657 EKtot = 2400.0593 EPtot = -12869.1249 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.1883 EELEC = -14796.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3413E-03 ------------------------------------------------------------------------------ NSTEP = 415 TIME(PS) = 1020.830 TEMP(K) = 300.94 PRESS = 0.0 Etot = -10462.5717 EKtot = 2398.7140 EPtot = -12861.2857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.5044 EELEC = -14793.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-03 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 1020.840 TEMP(K) = 299.10 PRESS = 0.0 Etot = -10470.0195 EKtot = 2384.0334 EPtot = -12854.0529 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.8629 EELEC = -14788.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-03 ------------------------------------------------------------------------------ NSTEP = 425 TIME(PS) = 1020.850 TEMP(K) = 298.59 PRESS = 0.0 Etot = -10472.2980 EKtot = 2379.9313 EPtot = -12852.2293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.3404 EELEC = -14793.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3385E-03 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 1020.860 TEMP(K) = 302.31 PRESS = 0.0 Etot = -10475.3171 EKtot = 2409.5642 EPtot = -12884.8813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1944.2022 EELEC = -14829.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ NSTEP = 435 TIME(PS) = 1020.870 TEMP(K) = 298.44 PRESS = 0.0 Etot = -10478.0426 EKtot = 2378.7277 EPtot = -12856.7703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.3988 EELEC = -14809.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4263E-04 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 1020.880 TEMP(K) = 296.49 PRESS = 0.0 Etot = -10492.8556 EKtot = 2363.2189 EPtot = -12856.0744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.9193 EELEC = -14798.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ NSTEP = 445 TIME(PS) = 1020.890 TEMP(K) = 297.71 PRESS = 0.0 Etot = -10483.5941 EKtot = 2372.9569 EPtot = -12856.5510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.3437 EELEC = -14781.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3811E-04 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 1020.900 TEMP(K) = 301.56 PRESS = 0.0 Etot = -10485.3439 EKtot = 2403.6188 EPtot = -12888.9627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.6183 EELEC = -14807.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-03 ------------------------------------------------------------------------------ NSTEP = 455 TIME(PS) = 1020.910 TEMP(K) = 308.69 PRESS = 0.0 Etot = -10480.2557 EKtot = 2460.4906 EPtot = -12940.7463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1912.4978 EELEC = -14853.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-03 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 1020.920 TEMP(K) = 305.25 PRESS = 0.0 Etot = -10484.2353 EKtot = 2432.9985 EPtot = -12917.2338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.6276 EELEC = -14827.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-03 ------------------------------------------------------------------------------ NSTEP = 465 TIME(PS) = 1020.930 TEMP(K) = 306.07 PRESS = 0.0 Etot = -10491.2693 EKtot = 2439.5351 EPtot = -12930.8044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.5506 EELEC = -14841.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-03 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 1020.940 TEMP(K) = 299.09 PRESS = 0.0 Etot = -10477.3955 EKtot = 2383.9025 EPtot = -12861.2980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.9009 EELEC = -14767.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-03 ------------------------------------------------------------------------------ NSTEP = 475 TIME(PS) = 1020.950 TEMP(K) = 307.66 PRESS = 0.0 Etot = -10471.8340 EKtot = 2452.2195 EPtot = -12924.0535 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.9040 EELEC = -14819.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 1020.960 TEMP(K) = 299.70 PRESS = 0.0 Etot = -10469.3284 EKtot = 2388.7814 EPtot = -12858.1098 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.3377 EELEC = -14763.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-03 ------------------------------------------------------------------------------ NSTEP = 485 TIME(PS) = 1020.970 TEMP(K) = 303.54 PRESS = 0.0 Etot = -10457.1029 EKtot = 2419.4301 EPtot = -12876.5331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.5187 EELEC = -14804.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-03 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 1020.980 TEMP(K) = 299.38 PRESS = 0.0 Etot = -10449.4277 EKtot = 2386.2189 EPtot = -12835.6466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.0558 EELEC = -14784.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-03 ------------------------------------------------------------------------------ NSTEP = 495 TIME(PS) = 1020.990 TEMP(K) = 304.62 PRESS = 0.0 Etot = -10444.4201 EKtot = 2427.9970 EPtot = -12872.4171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.6888 EELEC = -14820.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3158E-03 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1021.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -10445.5504 EKtot = 2412.3866 EPtot = -12857.9370 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1924.2204 EELEC = -14782.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3824E-03 ------------------------------------------------------------------------------ NSTEP = 505 TIME(PS) = 1021.010 TEMP(K) = 305.85 PRESS = 0.0 Etot = -10459.7771 EKtot = 2437.7931 EPtot = -12897.5702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1917.7874 EELEC = -14815.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-03 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 1021.020 TEMP(K) = 303.39 PRESS = 0.0 Etot = -10456.6908 EKtot = 2418.2254 EPtot = -12874.9161 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.8258 EELEC = -14826.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2851E-03 ------------------------------------------------------------------------------ NSTEP = 515 TIME(PS) = 1021.030 TEMP(K) = 306.21 PRESS = 0.0 Etot = -10459.9775 EKtot = 2440.6544 EPtot = -12900.6319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.8969 EELEC = -14884.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3730E-03 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 1021.040 TEMP(K) = 300.98 PRESS = 0.0 Etot = -10462.3756 EKtot = 2398.9994 EPtot = -12861.3750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1985.6705 EELEC = -14847.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-03 ------------------------------------------------------------------------------ NSTEP = 525 TIME(PS) = 1021.050 TEMP(K) = 293.96 PRESS = 0.0 Etot = -10451.5065 EKtot = 2343.0116 EPtot = -12794.5180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.6956 EELEC = -14756.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3727E-03 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 1021.060 TEMP(K) = 300.54 PRESS = 0.0 Etot = -10452.4587 EKtot = 2395.5118 EPtot = -12847.9704 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1921.3093 EELEC = -14769.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-03 ------------------------------------------------------------------------------ NSTEP = 535 TIME(PS) = 1021.070 TEMP(K) = 304.81 PRESS = 0.0 Etot = -10446.3489 EKtot = 2429.5387 EPtot = -12875.8876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1888.9108 EELEC = -14764.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6911E-04 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 1021.080 TEMP(K) = 308.00 PRESS = 0.0 Etot = -10430.4768 EKtot = 2454.9692 EPtot = -12885.4460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.4307 EELEC = -14781.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ NSTEP = 545 TIME(PS) = 1021.090 TEMP(K) = 303.99 PRESS = 0.0 Etot = -10432.8492 EKtot = 2422.9951 EPtot = -12855.8443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1920.8649 EELEC = -14776.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-04 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 1021.100 TEMP(K) = 298.52 PRESS = 0.0 Etot = -10452.5851 EKtot = 2379.3897 EPtot = -12831.9748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.4535 EELEC = -14745.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-04 ------------------------------------------------------------------------------ NSTEP = 555 TIME(PS) = 1021.110 TEMP(K) = 303.02 PRESS = 0.0 Etot = -10442.8971 EKtot = 2415.2348 EPtot = -12858.1319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.4453 EELEC = -14757.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8862E-05 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 1021.120 TEMP(K) = 308.80 PRESS = 0.0 Etot = -10447.5520 EKtot = 2461.3475 EPtot = -12908.8996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1900.6370 EELEC = -14809.5366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-03 ------------------------------------------------------------------------------ NSTEP = 565 TIME(PS) = 1021.130 TEMP(K) = 308.72 PRESS = 0.0 Etot = -10457.6200 EKtot = 2460.7179 EPtot = -12918.3379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.3543 EELEC = -14837.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3055E-03 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 1021.140 TEMP(K) = 303.48 PRESS = 0.0 Etot = -10453.1395 EKtot = 2418.9247 EPtot = -12872.0642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1930.9040 EELEC = -14802.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3749E-03 ------------------------------------------------------------------------------ NSTEP = 575 TIME(PS) = 1021.150 TEMP(K) = 297.55 PRESS = 0.0 Etot = -10447.5606 EKtot = 2371.6200 EPtot = -12819.1806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.4195 EELEC = -14767.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-03 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 1021.160 TEMP(K) = 306.42 PRESS = 0.0 Etot = -10461.9065 EKtot = 2442.3969 EPtot = -12904.3034 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.9803 EELEC = -14878.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6270E-04 ------------------------------------------------------------------------------ NSTEP = 585 TIME(PS) = 1021.170 TEMP(K) = 307.11 PRESS = 0.0 Etot = -10462.9477 EKtot = 2447.8950 EPtot = -12910.8427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.7032 EELEC = -14886.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-03 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 1021.180 TEMP(K) = 300.30 PRESS = 0.0 Etot = -10464.5928 EKtot = 2393.5447 EPtot = -12858.1376 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.1133 EELEC = -14812.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-03 ------------------------------------------------------------------------------ NSTEP = 595 TIME(PS) = 1021.190 TEMP(K) = 300.55 PRESS = 0.0 Etot = -10459.6487 EKtot = 2395.5744 EPtot = -12855.2232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.9580 EELEC = -14774.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-03 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1021.200 TEMP(K) = 302.95 PRESS = 0.0 Etot = -10460.4823 EKtot = 2414.6862 EPtot = -12875.1686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1866.9110 EELEC = -14742.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-04 ------------------------------------------------------------------------------ NSTEP = 605 TIME(PS) = 1021.210 TEMP(K) = 307.58 PRESS = 0.0 Etot = -10458.1557 EKtot = 2451.5962 EPtot = -12909.7519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1814.4342 EELEC = -14724.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2839E-03 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 1021.220 TEMP(K) = 304.13 PRESS = 0.0 Etot = -10468.6346 EKtot = 2424.0827 EPtot = -12892.7173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1778.1450 EELEC = -14670.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9317E-04 ------------------------------------------------------------------------------ NSTEP = 615 TIME(PS) = 1021.230 TEMP(K) = 295.96 PRESS = 0.0 Etot = -10461.5740 EKtot = 2358.9971 EPtot = -12820.5711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1743.5059 EELEC = -14564.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-03 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 1021.240 TEMP(K) = 298.05 PRESS = 0.0 Etot = -10452.8107 EKtot = 2375.6118 EPtot = -12828.4225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1714.4046 EELEC = -14542.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3740E-03 ------------------------------------------------------------------------------ NSTEP = 625 TIME(PS) = 1021.250 TEMP(K) = 297.76 PRESS = 0.0 Etot = -10443.4562 EKtot = 2373.3545 EPtot = -12816.8107 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1697.1301 EELEC = -14513.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-03 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 1021.260 TEMP(K) = 305.35 PRESS = 0.0 Etot = -10432.8644 EKtot = 2433.8655 EPtot = -12866.7299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1695.3961 EELEC = -14562.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-03 ------------------------------------------------------------------------------ NSTEP = 635 TIME(PS) = 1021.270 TEMP(K) = 300.30 PRESS = 0.0 Etot = -10434.3435 EKtot = 2393.5834 EPtot = -12827.9269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1718.1460 EELEC = -14546.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-03 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 1021.280 TEMP(K) = 301.35 PRESS = 0.0 Etot = -10431.2306 EKtot = 2401.9431 EPtot = -12833.1737 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1757.5825 EELEC = -14590.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-03 ------------------------------------------------------------------------------ NSTEP = 645 TIME(PS) = 1021.290 TEMP(K) = 306.87 PRESS = 0.0 Etot = -10434.7516 EKtot = 2445.9791 EPtot = -12880.7307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1808.6045 EELEC = -14689.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-03 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 1021.300 TEMP(K) = 302.97 PRESS = 0.0 Etot = -10435.5610 EKtot = 2414.8659 EPtot = -12850.4269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1858.1284 EELEC = -14708.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-04 ------------------------------------------------------------------------------ NSTEP = 655 TIME(PS) = 1021.310 TEMP(K) = 305.69 PRESS = 0.0 Etot = -10433.0780 EKtot = 2436.5576 EPtot = -12869.6356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1890.4413 EELEC = -14760.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-03 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 1021.320 TEMP(K) = 315.57 PRESS = 0.0 Etot = -10422.3916 EKtot = 2515.3036 EPtot = -12937.6952 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1898.7005 EELEC = -14836.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ NSTEP = 665 TIME(PS) = 1021.330 TEMP(K) = 313.72 PRESS = 0.0 Etot = -10425.2665 EKtot = 2500.5774 EPtot = -12925.8439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.3383 EELEC = -14844.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-03 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 1021.340 TEMP(K) = 310.25 PRESS = 0.0 Etot = -10423.0659 EKtot = 2472.8492 EPtot = -12895.9151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.4842 EELEC = -14833.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-03 ------------------------------------------------------------------------------ NSTEP = 675 TIME(PS) = 1021.350 TEMP(K) = 314.91 PRESS = 0.0 Etot = -10414.1055 EKtot = 2510.0413 EPtot = -12924.1467 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.1912 EELEC = -14857.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-03 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 1021.360 TEMP(K) = 312.26 PRESS = 0.0 Etot = -10416.8020 EKtot = 2488.8830 EPtot = -12905.6850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.8265 EELEC = -14821.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3681E-03 ------------------------------------------------------------------------------ NSTEP = 685 TIME(PS) = 1021.370 TEMP(K) = 313.25 PRESS = 0.0 Etot = -10421.9091 EKtot = 2496.8167 EPtot = -12918.7258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1898.6766 EELEC = -14817.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-03 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 1021.380 TEMP(K) = 311.68 PRESS = 0.0 Etot = -10426.4931 EKtot = 2484.3065 EPtot = -12910.7995 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.7306 EELEC = -14820.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7457E-04 ------------------------------------------------------------------------------ NSTEP = 695 TIME(PS) = 1021.390 TEMP(K) = 308.74 PRESS = 0.0 Etot = -10429.3184 EKtot = 2460.8412 EPtot = -12890.1596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.5897 EELEC = -14839.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1021.400 TEMP(K) = 310.20 PRESS = 0.0 Etot = -10433.0173 EKtot = 2472.4635 EPtot = -12905.4809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.2583 EELEC = -14878.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-03 ------------------------------------------------------------------------------ NSTEP = 705 TIME(PS) = 1021.410 TEMP(K) = 307.92 PRESS = 0.0 Etot = -10428.4471 EKtot = 2454.2858 EPtot = -12882.7329 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.2619 EELEC = -14850.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-03 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 1021.420 TEMP(K) = 307.99 PRESS = 0.0 Etot = -10435.7722 EKtot = 2454.8620 EPtot = -12890.6342 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.7779 EELEC = -14864.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-03 ------------------------------------------------------------------------------ NSTEP = 715 TIME(PS) = 1021.430 TEMP(K) = 308.54 PRESS = 0.0 Etot = -10441.1672 EKtot = 2459.2664 EPtot = -12900.4336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.5256 EELEC = -14892.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-03 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 1021.440 TEMP(K) = 308.70 PRESS = 0.0 Etot = -10451.2194 EKtot = 2460.5014 EPtot = -12911.7208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2001.6108 EELEC = -14913.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6708E-04 ------------------------------------------------------------------------------ NSTEP = 725 TIME(PS) = 1021.450 TEMP(K) = 310.54 PRESS = 0.0 Etot = -10449.3119 EKtot = 2475.1730 EPtot = -12924.4850 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1997.7407 EELEC = -14922.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6612E-04 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 1021.460 TEMP(K) = 309.80 PRESS = 0.0 Etot = -10450.5024 EKtot = 2469.3201 EPtot = -12919.8225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1989.4606 EELEC = -14909.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-03 ------------------------------------------------------------------------------ NSTEP = 735 TIME(PS) = 1021.470 TEMP(K) = 307.45 PRESS = 0.0 Etot = -10454.3301 EKtot = 2450.5736 EPtot = -12904.9037 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1994.0371 EELEC = -14898.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-03 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 1021.480 TEMP(K) = 307.50 PRESS = 0.0 Etot = -10456.7743 EKtot = 2450.9716 EPtot = -12907.7460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1987.9518 EELEC = -14895.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-03 ------------------------------------------------------------------------------ NSTEP = 745 TIME(PS) = 1021.490 TEMP(K) = 302.87 PRESS = 0.0 Etot = -10458.2913 EKtot = 2414.0482 EPtot = -12872.3395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.8130 EELEC = -14839.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-03 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 1021.500 TEMP(K) = 307.00 PRESS = 0.0 Etot = -10451.3855 EKtot = 2446.9488 EPtot = -12898.3343 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.0142 EELEC = -14852.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-03 ------------------------------------------------------------------------------ NSTEP = 755 TIME(PS) = 1021.510 TEMP(K) = 305.50 PRESS = 0.0 Etot = -10448.5269 EKtot = 2435.0581 EPtot = -12883.5851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.5723 EELEC = -14840.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-03 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 1021.520 TEMP(K) = 303.70 PRESS = 0.0 Etot = -10451.6760 EKtot = 2420.6932 EPtot = -12872.3691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.9116 EELEC = -14833.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-03 ------------------------------------------------------------------------------ NSTEP = 765 TIME(PS) = 1021.530 TEMP(K) = 303.08 PRESS = 0.0 Etot = -10447.8989 EKtot = 2415.7745 EPtot = -12863.6734 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.2244 EELEC = -14815.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-03 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 1021.540 TEMP(K) = 303.67 PRESS = 0.0 Etot = -10453.9563 EKtot = 2420.4414 EPtot = -12874.3978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.0603 EELEC = -14797.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-03 ------------------------------------------------------------------------------ NSTEP = 775 TIME(PS) = 1021.550 TEMP(K) = 309.18 PRESS = 0.0 Etot = -10449.7511 EKtot = 2464.3282 EPtot = -12914.0793 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.9281 EELEC = -14811.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-03 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 1021.560 TEMP(K) = 303.15 PRESS = 0.0 Etot = -10448.7150 EKtot = 2416.3166 EPtot = -12865.0316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1901.5549 EELEC = -14766.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-03 ------------------------------------------------------------------------------ NSTEP = 785 TIME(PS) = 1021.570 TEMP(K) = 302.94 PRESS = 0.0 Etot = -10446.4023 EKtot = 2414.6553 EPtot = -12861.0576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1912.0837 EELEC = -14773.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-03 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 1021.580 TEMP(K) = 300.31 PRESS = 0.0 Etot = -10437.5531 EKtot = 2393.6565 EPtot = -12831.2096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.3213 EELEC = -14736.5309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-03 ------------------------------------------------------------------------------ NSTEP = 795 TIME(PS) = 1021.590 TEMP(K) = 303.18 PRESS = 0.0 Etot = -10431.1508 EKtot = 2416.5307 EPtot = -12847.6815 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.4583 EELEC = -14750.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-03 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1021.600 TEMP(K) = 302.55 PRESS = 0.0 Etot = -10431.4774 EKtot = 2411.5177 EPtot = -12842.9951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1901.4923 EELEC = -14744.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-04 ------------------------------------------------------------------------------ NSTEP = 805 TIME(PS) = 1021.610 TEMP(K) = 293.32 PRESS = 0.0 Etot = -10441.6387 EKtot = 2337.9426 EPtot = -12779.5813 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1887.6686 EELEC = -14667.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-03 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 1021.620 TEMP(K) = 298.59 PRESS = 0.0 Etot = -10439.2875 EKtot = 2379.9320 EPtot = -12819.2196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1862.5355 EELEC = -14681.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-03 ------------------------------------------------------------------------------ NSTEP = 815 TIME(PS) = 1021.630 TEMP(K) = 302.06 PRESS = 0.0 Etot = -10451.2923 EKtot = 2407.6142 EPtot = -12858.9065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1809.8722 EELEC = -14668.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5212E-04 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 1021.640 TEMP(K) = 300.27 PRESS = 0.0 Etot = -10447.5070 EKtot = 2393.3658 EPtot = -12840.8728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1787.4075 EELEC = -14628.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-03 ------------------------------------------------------------------------------ NSTEP = 825 TIME(PS) = 1021.650 TEMP(K) = 302.06 PRESS = 0.0 Etot = -10450.0789 EKtot = 2407.6027 EPtot = -12857.6816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1799.4717 EELEC = -14657.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 1021.660 TEMP(K) = 299.59 PRESS = 0.0 Etot = -10448.7993 EKtot = 2387.8897 EPtot = -12836.6890 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1806.5725 EELEC = -14643.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-03 ------------------------------------------------------------------------------ NSTEP = 835 TIME(PS) = 1021.670 TEMP(K) = 301.63 PRESS = 0.0 Etot = -10443.2796 EKtot = 2404.1722 EPtot = -12847.4519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1798.1897 EELEC = -14645.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-03 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 1021.680 TEMP(K) = 297.91 PRESS = 0.0 Etot = -10456.7091 EKtot = 2374.5173 EPtot = -12831.2264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1791.3889 EELEC = -14622.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-03 ------------------------------------------------------------------------------ NSTEP = 845 TIME(PS) = 1021.690 TEMP(K) = 294.48 PRESS = 0.0 Etot = -10457.2822 EKtot = 2347.2072 EPtot = -12804.4894 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1793.3366 EELEC = -14597.8260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 1021.700 TEMP(K) = 301.66 PRESS = 0.0 Etot = -10444.4901 EKtot = 2404.4056 EPtot = -12848.8957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1806.5520 EELEC = -14655.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6278E-04 ------------------------------------------------------------------------------ NSTEP = 855 TIME(PS) = 1021.710 TEMP(K) = 303.09 PRESS = 0.0 Etot = -10448.5675 EKtot = 2415.8553 EPtot = -12864.4228 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1830.8571 EELEC = -14695.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 1021.720 TEMP(K) = 298.28 PRESS = 0.0 Etot = -10440.6627 EKtot = 2377.4875 EPtot = -12818.1501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1865.7078 EELEC = -14683.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-03 ------------------------------------------------------------------------------ NSTEP = 865 TIME(PS) = 1021.730 TEMP(K) = 301.65 PRESS = 0.0 Etot = -10431.1728 EKtot = 2404.3204 EPtot = -12835.4933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.6092 EELEC = -14735.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 1021.740 TEMP(K) = 301.04 PRESS = 0.0 Etot = -10433.9916 EKtot = 2399.5093 EPtot = -12833.5009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.4579 EELEC = -14732.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-03 ------------------------------------------------------------------------------ NSTEP = 875 TIME(PS) = 1021.750 TEMP(K) = 299.87 PRESS = 0.0 Etot = -10433.4019 EKtot = 2390.1546 EPtot = -12823.5566 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1872.1593 EELEC = -14695.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-03 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 1021.760 TEMP(K) = 302.30 PRESS = 0.0 Etot = -10435.2145 EKtot = 2409.5541 EPtot = -12844.7687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1850.2333 EELEC = -14695.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-03 ------------------------------------------------------------------------------ NSTEP = 885 TIME(PS) = 1021.770 TEMP(K) = 303.62 PRESS = 0.0 Etot = -10439.7853 EKtot = 2420.0054 EPtot = -12859.7907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1838.9448 EELEC = -14698.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-03 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 1021.780 TEMP(K) = 299.05 PRESS = 0.0 Etot = -10442.1781 EKtot = 2383.6197 EPtot = -12825.7978 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1821.0065 EELEC = -14646.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ NSTEP = 895 TIME(PS) = 1021.790 TEMP(K) = 303.88 PRESS = 0.0 Etot = -10448.3777 EKtot = 2422.1082 EPtot = -12870.4859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1807.3903 EELEC = -14677.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7489E-04 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1021.800 TEMP(K) = 298.16 PRESS = 0.0 Etot = -10466.7461 EKtot = 2376.5464 EPtot = -12843.2925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1818.9661 EELEC = -14662.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-03 ------------------------------------------------------------------------------ NSTEP = 905 TIME(PS) = 1021.810 TEMP(K) = 296.05 PRESS = 0.0 Etot = -10472.1543 EKtot = 2359.7360 EPtot = -12831.8903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.4023 EELEC = -14669.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3987E-04 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 1021.820 TEMP(K) = 297.37 PRESS = 0.0 Etot = -10467.7421 EKtot = 2370.2561 EPtot = -12837.9982 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1833.0709 EELEC = -14671.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ NSTEP = 915 TIME(PS) = 1021.830 TEMP(K) = 299.02 PRESS = 0.0 Etot = -10467.4996 EKtot = 2383.3620 EPtot = -12850.8616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1808.8081 EELEC = -14659.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-03 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 1021.840 TEMP(K) = 301.79 PRESS = 0.0 Etot = -10458.0515 EKtot = 2405.4879 EPtot = -12863.5394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1788.4615 EELEC = -14652.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-03 ------------------------------------------------------------------------------ NSTEP = 925 TIME(PS) = 1021.850 TEMP(K) = 304.42 PRESS = 0.0 Etot = -10458.8476 EKtot = 2426.3968 EPtot = -12885.2445 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1790.5474 EELEC = -14675.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9227E-04 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 1021.860 TEMP(K) = 298.83 PRESS = 0.0 Etot = -10459.0543 EKtot = 2381.8427 EPtot = -12840.8970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1803.8129 EELEC = -14644.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-03 ------------------------------------------------------------------------------ NSTEP = 935 TIME(PS) = 1021.870 TEMP(K) = 297.52 PRESS = 0.0 Etot = -10471.2412 EKtot = 2371.4205 EPtot = -12842.6618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1820.3796 EELEC = -14663.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-03 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 1021.880 TEMP(K) = 293.86 PRESS = 0.0 Etot = -10479.4824 EKtot = 2342.2101 EPtot = -12821.6925 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1835.3864 EELEC = -14657.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-03 ------------------------------------------------------------------------------ NSTEP = 945 TIME(PS) = 1021.890 TEMP(K) = 293.33 PRESS = 0.0 Etot = -10483.9279 EKtot = 2338.0106 EPtot = -12821.9385 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1841.3838 EELEC = -14663.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ NSTEP = 950 TIME(PS) = 1021.900 TEMP(K) = 297.18 PRESS = 0.0 Etot = -10476.5874 EKtot = 2368.7113 EPtot = -12845.2986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1855.4064 EELEC = -14700.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-04 ------------------------------------------------------------------------------ NSTEP = 955 TIME(PS) = 1021.910 TEMP(K) = 299.38 PRESS = 0.0 Etot = -10489.9520 EKtot = 2386.2241 EPtot = -12876.1761 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1872.5288 EELEC = -14748.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3927E-03 ------------------------------------------------------------------------------ NSTEP = 960 TIME(PS) = 1021.920 TEMP(K) = 299.28 PRESS = 0.0 Etot = -10487.4655 EKtot = 2385.4499 EPtot = -12872.9154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.0930 EELEC = -14746.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9742E-04 ------------------------------------------------------------------------------ NSTEP = 965 TIME(PS) = 1021.930 TEMP(K) = 299.06 PRESS = 0.0 Etot = -10484.8144 EKtot = 2383.6763 EPtot = -12868.4907 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1887.3956 EELEC = -14755.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-03 ------------------------------------------------------------------------------ NSTEP = 970 TIME(PS) = 1021.940 TEMP(K) = 300.91 PRESS = 0.0 Etot = -10480.5794 EKtot = 2398.4349 EPtot = -12879.0143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.7998 EELEC = -14798.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-03 ------------------------------------------------------------------------------ NSTEP = 975 TIME(PS) = 1021.950 TEMP(K) = 304.90 PRESS = 0.0 Etot = -10478.8604 EKtot = 2430.2043 EPtot = -12909.0647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1943.8615 EELEC = -14852.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-03 ------------------------------------------------------------------------------ NSTEP = 980 TIME(PS) = 1021.960 TEMP(K) = 304.15 PRESS = 0.0 Etot = -10473.2186 EKtot = 2424.2853 EPtot = -12897.5039 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.0518 EELEC = -14859.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-03 ------------------------------------------------------------------------------ NSTEP = 985 TIME(PS) = 1021.970 TEMP(K) = 302.80 PRESS = 0.0 Etot = -10477.2499 EKtot = 2413.4826 EPtot = -12890.7326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.1976 EELEC = -14859.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-04 ------------------------------------------------------------------------------ NSTEP = 990 TIME(PS) = 1021.980 TEMP(K) = 301.79 PRESS = 0.0 Etot = -10487.7702 EKtot = 2405.4377 EPtot = -12893.2079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.3779 EELEC = -14859.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-03 ------------------------------------------------------------------------------ NSTEP = 995 TIME(PS) = 1021.990 TEMP(K) = 302.00 PRESS = 0.0 Etot = -10487.7036 EKtot = 2407.1590 EPtot = -12894.8626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.7021 EELEC = -14851.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3286E-03 ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 1022.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -10489.4245 EKtot = 2412.9682 EPtot = -12902.3927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.8358 EELEC = -14848.2285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 200 S T E P S NSTEP = 1000 TIME(PS) = 1022.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -10460.8217 EKtot = 2411.1081 EPtot = -12871.9299 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1890.5747 EELEC = -14762.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000 TIME(PS) = 1022.000 TEMP(K) = 4.33 PRESS = 0.0 Etot = 18.6961 EKtot = 34.5336 EPtot = 31.9652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 60.8407 EELEC = 76.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-03 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 23.03 96.61 | Bond 0.00 0.01 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.16 0.67 | RunMD 0.64 2.70 | Other 0.00 0.01 | ------------------------------ | Total 23.84 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.02 0.10 | Build List 3.88 16.27 | --------------------------------- | Total 3.90 16.37 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 15.25 63.98 | Exclude Masked 0.15 0.64 | Other 0.12 0.49 | --------------------------------- | Total 15.52 65.10 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.21 0.89 | Grid Charges 0.45 1.90 | Scalar Sum 0.45 1.90 | Gradient Sum 0.46 1.94 | FFT 2.03 8.51 | --------------------------------- | Total 3.61 15.15 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 995 steps: | Elapsed(s) = 23.74 Per Step(ms) = 23.86 | ns/day = 7.24 seconds/ns = 11930.39 | | Average timings for all steps: | Elapsed(s) = 23.86 Per Step(ms) = 23.86 | ns/day = 7.24 seconds/ns = 11929.03 | ----------------------------------------------------- | Setup CPU time: 0.02 seconds | NonSetup CPU time: 23.84 seconds | Total CPU time: 23.86 seconds 0.01 hours | Setup wall time: 0 seconds | NonSetup wall time: 24 seconds | Total wall time: 24 seconds 0.01 hours