------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/26/2004 at 13:06:43 File Assignments: | MDIN: adna_md2.in | MDOUT: adna_md2.out |INPCRD: adna_md1.rst | PARM: adna_wat.prmtop |RESTRT: adna_md2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: adna_md2.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: A-DA! 10-mer: 20-220ps MD &cntrl imin = 0, irest = 1, ntx = 7, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 1.0, nstlim = 100000, dt = 0.002, ntpr = 250, ntwx = 250, ntwr = 10000 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 22.909 | New format PARM file being parsed. | Version = 1.000 Date = 02/26/04 Time = 10:40:20 NATOM = 11372 NTYPES = 17 NBONH = 10950 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1056 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 17850 NRES = 3610 NBONA = 452 NTHETA = 694 NPHIA = 1238 NUMBND = 34 NUMANG = 59 NPTRA = 39 NATYP = 27 NPHB = 1 IFBOX = 2 NMXRS = 33 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 863106 | Hollerith 71844 | Integer 605501 | Max Pairs 818784 | Max Rstack 388682 | Max Istack 56860 | Total 15845 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 250, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 250, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 100000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 56.116 Box Y = 56.116 Box Z = 56.116 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 60 NFFT2 = 60 NFFT3 = 60 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 20.000 ps Number of triangulated 3-point waters found: 3572 | Atom division among processors: | 0 1421 2843 4265 5687 7109 8531 9953 | 11372 | Running AMBER/MPI version on 8 nodes Sum of charges from parm topology file = 0.00000008 Forcing neutrality... -------------------------------------------------------------------------------- 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 = 0.3338E-14 at 2.509280 | CHECK d/dx switch(x): max rel err = 0.8155E-11 at 2.730040 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 515307 | TOTAL SIZE OF NONBOND LIST = 3559061 NSTEP = 250 TIME(PS) = 20.500 TEMP(K) = 302.32 PRESS = -954.6 Etot = -31174.2051 EKtot = 6957.8055 EPtot = -38132.0106 BOND = 148.7870 ANGLE = 318.9101 DIHED = 485.4963 1-4 NB = 172.7160 1-4 EEL = -363.8423 VDWAALS = 4541.6609 EELEC = -43435.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3285.8568 VIRIAL = 6064.0101 VOLUME = 134789.3836 Density = 0.8722 Ewald error estimate: 0.1559E-03 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 303.70 PRESS = -771.3 Etot = -31208.8455 EKtot = 6989.5117 EPtot = -38198.3572 BOND = 158.7688 ANGLE = 350.3045 DIHED = 473.9488 1-4 NB = 166.3127 1-4 EEL = -381.7295 VDWAALS = 4531.5332 EELEC = -43497.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3327.9420 VIRIAL = 5552.1850 VOLUME = 133566.7148 Density = 0.8802 Ewald error estimate: 0.3923E-04 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 21.500 TEMP(K) = 301.05 PRESS = -953.9 Etot = -31388.0011 EKtot = 6928.4805 EPtot = -38316.4816 BOND = 157.4251 ANGLE = 361.9032 DIHED = 490.9158 1-4 NB = 167.9652 1-4 EEL = -394.6008 VDWAALS = 4508.5145 EELEC = -43608.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3259.4159 VIRIAL = 5984.7625 VOLUME = 132329.4714 Density = 0.8884 Ewald error estimate: 0.1480E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002948 0.01(Removed) NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 300.17 PRESS = -976.3 Etot = -31522.9897 EKtot = 6908.2318 EPtot = -38431.2215 BOND = 155.2905 ANGLE = 329.2465 DIHED = 481.6723 1-4 NB = 163.2240 1-4 EEL = -347.3779 VDWAALS = 4531.2662 EELEC = -43744.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3144.3094 VIRIAL = 5911.0207 VOLUME = 131250.0440 Density = 0.8957 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ NSTEP = 1250 TIME(PS) = 22.500 TEMP(K) = 300.63 PRESS = -734.7 Etot = -31582.4077 EKtot = 6918.9195 EPtot = -38501.3272 BOND = 155.8305 ANGLE = 327.9061 DIHED = 490.0100 1-4 NB = 165.6814 1-4 EEL = -368.6631 VDWAALS = 4605.2456 EELEC = -43877.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3232.5425 VIRIAL = 5297.5657 VOLUME = 130171.9475 Density = 0.9032 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 300.91 PRESS = -769.7 Etot = -31600.6780 EKtot = 6925.2543 EPtot = -38525.9323 BOND = 138.9707 ANGLE = 326.9375 DIHED = 490.4909 1-4 NB = 170.5995 1-4 EEL = -381.4791 VDWAALS = 4547.3223 EELEC = -43818.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.5598 VIRIAL = 5356.5496 VOLUME = 129248.0702 Density = 0.9096 Ewald error estimate: 0.4093E-04 ------------------------------------------------------------------------------ NSTEP = 1750 TIME(PS) = 23.500 TEMP(K) = 299.32 PRESS = -616.1 Etot = -31654.0273 EKtot = 6888.7694 EPtot = -38542.7968 BOND = 149.6042 ANGLE = 344.3559 DIHED = 472.2945 1-4 NB = 173.2036 1-4 EEL = -385.0994 VDWAALS = 4536.4288 EELEC = -43833.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3212.9318 VIRIAL = 4920.2592 VOLUME = 128339.8496 Density = 0.9161 Ewald error estimate: 0.8631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004548 0.03(Removed) NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 300.56 PRESS = -80.5 Etot = -31718.0763 EKtot = 6917.3983 EPtot = -38635.4747 BOND = 150.5529 ANGLE = 335.4090 DIHED = 485.9935 1-4 NB = 175.1897 1-4 EEL = -369.2786 VDWAALS = 4844.7769 EELEC = -44258.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.3031 VIRIAL = 3445.2527 VOLUME = 127654.0475 Density = 0.9210 Ewald error estimate: 0.8098E-04 ------------------------------------------------------------------------------ NSTEP = 2250 TIME(PS) = 24.500 TEMP(K) = 297.98 PRESS = -333.0 Etot = -31806.1706 EKtot = 6857.9551 EPtot = -38664.1257 BOND = 159.7269 ANGLE = 322.2765 DIHED = 488.6394 1-4 NB = 169.9623 1-4 EEL = -378.2072 VDWAALS = 4707.3578 EELEC = -44133.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.9407 VIRIAL = 4129.9476 VOLUME = 126997.7129 Density = 0.9257 Ewald error estimate: 0.1390E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 300.70 PRESS = -584.3 Etot = -31717.1655 EKtot = 6920.4948 EPtot = -38637.6603 BOND = 166.6014 ANGLE = 343.1810 DIHED = 498.1433 1-4 NB = 165.5626 1-4 EEL = -385.7927 VDWAALS = 4589.4795 EELEC = -44014.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3226.2595 VIRIAL = 4819.5785 VOLUME = 126302.2913 Density = 0.9308 Ewald error estimate: 0.2305E-03 ------------------------------------------------------------------------------ NSTEP = 2750 TIME(PS) = 25.500 TEMP(K) = 305.41 PRESS = -116.5 Etot = -31728.8208 EKtot = 7028.9278 EPtot = -38757.7486 BOND = 156.8941 ANGLE = 330.2633 DIHED = 488.0634 1-4 NB = 173.9443 1-4 EEL = -371.9286 VDWAALS = 4879.2300 EELEC = -44414.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3268.8231 VIRIAL = 3585.4271 VOLUME = 125818.4922 Density = 0.9344 Ewald error estimate: 0.1329E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005265 0.04(Removed) NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 299.71 PRESS = -119.0 Etot = -31822.8441 EKtot = 6897.7105 EPtot = -38720.5546 BOND = 162.0097 ANGLE = 339.3414 DIHED = 484.2632 1-4 NB = 173.5927 1-4 EEL = -359.7956 VDWAALS = 4833.2335 EELEC = -44353.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.4300 VIRIAL = 3530.3833 VOLUME = 125294.5085 Density = 0.9383 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ NSTEP = 3250 TIME(PS) = 26.500 TEMP(K) = 300.72 PRESS = -11.8 Etot = -31859.8597 EKtot = 6921.0329 EPtot = -38780.8926 BOND = 154.1357 ANGLE = 339.5681 DIHED = 493.3848 1-4 NB = 172.3381 1-4 EEL = -380.6380 VDWAALS = 4823.9183 EELEC = -44383.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3248.0558 VIRIAL = 3279.9879 VOLUME = 124881.8571 Density = 0.9414 Ewald error estimate: 0.6345E-04 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 301.35 PRESS = -303.8 Etot = -31829.1365 EKtot = 6935.4250 EPtot = -38764.5615 BOND = 157.0108 ANGLE = 366.4120 DIHED = 483.4257 1-4 NB = 169.3127 1-4 EEL = -365.3447 VDWAALS = 4625.9229 EELEC = -44201.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3210.2680 VIRIAL = 4026.7565 VOLUME = 124484.0135 Density = 0.9444 Ewald error estimate: 0.1049E-03 ------------------------------------------------------------------------------ NSTEP = 3750 TIME(PS) = 27.500 TEMP(K) = 300.27 PRESS = -300.3 Etot = -31926.1590 EKtot = 6910.5087 EPtot = -38836.6677 BOND = 137.4638 ANGLE = 340.2738 DIHED = 491.2504 1-4 NB = 172.2315 1-4 EEL = -355.0532 VDWAALS = 4692.6431 EELEC = -44315.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.1323 VIRIAL = 4002.9934 VOLUME = 123971.8602 Density = 0.9483 Ewald error estimate: 0.1137E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007013 0.08(Removed) NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 299.53 PRESS = -134.9 Etot = -31927.3314 EKtot = 6893.6887 EPtot = -38821.0201 BOND = 135.3148 ANGLE = 336.7884 DIHED = 489.9152 1-4 NB = 168.6208 1-4 EEL = -348.7268 VDWAALS = 4816.4308 EELEC = -44419.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3225.2886 VIRIAL = 3584.7797 VOLUME = 123452.8015 Density = 0.9523 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ NSTEP = 4250 TIME(PS) = 28.500 TEMP(K) = 297.10 PRESS = -146.0 Etot = -32023.0484 EKtot = 6837.6196 EPtot = -38860.6680 BOND = 155.0868 ANGLE = 348.4482 DIHED = 478.6036 1-4 NB = 163.2233 1-4 EEL = -386.5793 VDWAALS = 4743.9129 EELEC = -44363.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.0959 VIRIAL = 3596.1919 VOLUME = 123139.3949 Density = 0.9547 Ewald error estimate: 0.8958E-04 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 300.41 PRESS = -526.6 Etot = -31899.4619 EKtot = 6913.8960 EPtot = -38813.3579 BOND = 164.7095 ANGLE = 328.6893 DIHED = 478.2003 1-4 NB = 159.8335 1-4 EEL = -384.8307 VDWAALS = 4593.2798 EELEC = -44153.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.7241 VIRIAL = 4640.2887 VOLUME = 122821.6651 Density = 0.9572 Ewald error estimate: 0.3140E-04 ------------------------------------------------------------------------------ NSTEP = 4750 TIME(PS) = 29.500 TEMP(K) = 298.65 PRESS = -270.6 Etot = -32025.0935 EKtot = 6873.2329 EPtot = -38898.3264 BOND = 150.4158 ANGLE = 336.9078 DIHED = 482.7651 1-4 NB = 169.0914 1-4 EEL = -380.5495 VDWAALS = 4769.7649 EELEC = -44426.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3255.9181 VIRIAL = 3970.7938 VOLUME = 122357.8062 Density = 0.9608 Ewald error estimate: 0.3943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006487 0.06(Removed) NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 300.36 PRESS = -226.5 Etot = -31954.0249 EKtot = 6912.7427 EPtot = -38866.7676 BOND = 145.0018 ANGLE = 343.6947 DIHED = 478.8288 1-4 NB = 167.6245 1-4 EEL = -385.3598 VDWAALS = 4657.3210 EELEC = -44273.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3252.1670 VIRIAL = 3848.9925 VOLUME = 122047.2018 Density = 0.9633 Ewald error estimate: 0.6601E-04 ------------------------------------------------------------------------------ NSTEP = 5250 TIME(PS) = 30.500 TEMP(K) = 303.07 PRESS = -356.4 Etot = -31879.1936 EKtot = 6975.0316 EPtot = -38854.2252 BOND = 149.2256 ANGLE = 356.1626 DIHED = 468.6253 1-4 NB = 170.3299 1-4 EEL = -380.1553 VDWAALS = 4687.9897 EELEC = -44306.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3247.1693 VIRIAL = 4183.2018 VOLUME = 121652.8408 Density = 0.9664 Ewald error estimate: 0.9099E-05 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 300.97 PRESS = -514.1 Etot = -31890.7629 EKtot = 6926.7821 EPtot = -38817.5450 BOND = 162.2806 ANGLE = 362.8051 DIHED = 482.6461 1-4 NB = 163.0477 1-4 EEL = -385.5559 VDWAALS = 4545.2401 EELEC = -44148.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3229.6779 VIRIAL = 4574.2544 VOLUME = 121143.5278 Density = 0.9705 Ewald error estimate: 0.6975E-04 ------------------------------------------------------------------------------ NSTEP = 5750 TIME(PS) = 31.500 TEMP(K) = 304.22 PRESS = -435.2 Etot = -31869.6617 EKtot = 7001.6274 EPtot = -38871.2891 BOND = 155.4567 ANGLE = 326.5668 DIHED = 484.1827 1-4 NB = 169.2150 1-4 EEL = -365.1543 VDWAALS = 4501.4053 EELEC = -44142.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3363.5385 VIRIAL = 4497.6944 VOLUME = 120690.4252 Density = 0.9741 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002590 0.01(Removed) NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 300.06 PRESS = -311.6 Etot = -31840.0832 EKtot = 6905.7764 EPtot = -38745.8596 BOND = 164.4349 ANGLE = 332.9722 DIHED = 480.3189 1-4 NB = 169.7714 1-4 EEL = -373.9631 VDWAALS = 4563.6396 EELEC = -44083.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3263.0215 VIRIAL = 4071.5352 VOLUME = 120184.7454 Density = 0.9782 Ewald error estimate: 0.3040E-03 ------------------------------------------------------------------------------ NSTEP = 6250 TIME(PS) = 32.500 TEMP(K) = 302.37 PRESS = -226.6 Etot = -31913.0225 EKtot = 6959.0010 EPtot = -38872.0235 BOND = 152.2112 ANGLE = 351.8484 DIHED = 479.8491 1-4 NB = 177.1791 1-4 EEL = -373.3626 VDWAALS = 4786.2023 EELEC = -44445.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.4013 VIRIAL = 3829.6846 VOLUME = 119820.6127 Density = 0.9812 Ewald error estimate: 0.5262E-04 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 296.47 PRESS = -350.8 Etot = -32107.8695 EKtot = 6823.0775 EPtot = -38930.9470 BOND = 171.6911 ANGLE = 334.1698 DIHED = 485.9403 1-4 NB = 168.0892 1-4 EEL = -371.1014 VDWAALS = 4684.5919 EELEC = -44404.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3147.4322 VIRIAL = 4050.9730 VOLUME = 119298.3926 Density = 0.9855 Ewald error estimate: 0.3387E-04 ------------------------------------------------------------------------------ NSTEP = 6750 TIME(PS) = 33.500 TEMP(K) = 294.85 PRESS = -424.4 Etot = -32214.8913 EKtot = 6785.8793 EPtot = -39000.7706 BOND = 170.2703 ANGLE = 338.6459 DIHED = 479.9722 1-4 NB = 173.3643 1-4 EEL = -383.1510 VDWAALS = 4619.5599 EELEC = -44399.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.8372 VIRIAL = 4308.9761 VOLUME = 118648.6014 Density = 0.9909 Ewald error estimate: 0.3102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004619 0.03(Removed) NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 295.78 PRESS = -385.0 Etot = -32239.9917 EKtot = 6807.3611 EPtot = -39047.3528 BOND = 161.3223 ANGLE = 329.0855 DIHED = 482.5869 1-4 NB = 165.4828 1-4 EEL = -369.1756 VDWAALS = 4703.4007 EELEC = -44520.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3196.9673 VIRIAL = 4180.2303 VOLUME = 118275.7930 Density = 0.9940 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ NSTEP = 7250 TIME(PS) = 34.500 TEMP(K) = 295.54 PRESS = -196.3 Etot = -32140.8429 EKtot = 6801.6447 EPtot = -38942.4876 BOND = 146.6173 ANGLE = 328.9909 DIHED = 488.3311 1-4 NB = 185.0380 1-4 EEL = -372.2776 VDWAALS = 4637.5984 EELEC = -44356.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3193.0869 VIRIAL = 3692.7788 VOLUME = 117905.4229 Density = 0.9971 Ewald error estimate: 0.1541E-05 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 297.88 PRESS = -313.4 Etot = -32248.0330 EKtot = 6855.6357 EPtot = -39103.6687 BOND = 146.7895 ANGLE = 331.5228 DIHED = 475.7623 1-4 NB = 168.1140 1-4 EEL = -351.5070 VDWAALS = 4669.2208 EELEC = -44543.5712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3128.6353 VIRIAL = 3922.9245 VOLUME = 117367.1363 Density = 1.0017 Ewald error estimate: 0.9315E-05 ------------------------------------------------------------------------------ NSTEP = 7750 TIME(PS) = 35.500 TEMP(K) = 295.41 PRESS = -141.1 Etot = -32213.3606 EKtot = 6798.7377 EPtot = -39012.0983 BOND = 155.7582 ANGLE = 334.8783 DIHED = 496.9290 1-4 NB = 165.0962 1-4 EEL = -374.3947 VDWAALS = 4836.2255 EELEC = -44626.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3194.3368 VIRIAL = 3550.6621 VOLUME = 116984.7771 Density = 1.0050 Ewald error estimate: 0.1220E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002447 0.01(Removed) NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 297.65 PRESS = -181.7 Etot = -32101.3678 EKtot = 6850.2955 EPtot = -38951.6633 BOND = 158.0308 ANGLE = 344.0264 DIHED = 472.8305 1-4 NB = 168.3562 1-4 EEL = -363.4899 VDWAALS = 4625.5527 EELEC = -44356.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.1468 VIRIAL = 3677.4628 VOLUME = 116827.3844 Density = 1.0063 Ewald error estimate: 0.3209E-04 ------------------------------------------------------------------------------ NSTEP = 8250 TIME(PS) = 36.500 TEMP(K) = 297.44 PRESS = -163.1 Etot = -32118.5561 EKtot = 6845.4496 EPtot = -38964.0057 BOND = 145.8300 ANGLE = 348.1644 DIHED = 490.6833 1-4 NB = 166.3691 1-4 EEL = -376.9016 VDWAALS = 4665.8124 EELEC = -44403.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.2629 VIRIAL = 3633.2828 VOLUME = 116464.4152 Density = 1.0095 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 296.02 PRESS = -434.9 Etot = -32122.2395 EKtot = 6812.8991 EPtot = -38935.1386 BOND = 157.7727 ANGLE = 347.4499 DIHED = 490.2767 1-4 NB = 169.0999 1-4 EEL = -359.6287 VDWAALS = 4654.2160 EELEC = -44394.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3173.0403 VIRIAL = 4265.3452 VOLUME = 116338.3418 Density = 1.0106 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ NSTEP = 8750 TIME(PS) = 37.500 TEMP(K) = 300.39 PRESS = -172.1 Etot = -32153.4805 EKtot = 6913.2837 EPtot = -39066.7642 BOND = 149.1613 ANGLE = 317.1068 DIHED = 484.8711 1-4 NB = 169.0767 1-4 EEL = -365.2086 VDWAALS = 4623.6710 EELEC = -44445.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3214.1684 VIRIAL = 3645.3469 VOLUME = 116036.2062 Density = 1.0132 Ewald error estimate: 0.1348E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004376 0.03(Removed) NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 303.38 PRESS = -241.5 Etot = -32237.4580 EKtot = 6982.1363 EPtot = -39219.5943 BOND = 146.9371 ANGLE = 329.8037 DIHED = 488.6913 1-4 NB = 159.0823 1-4 EEL = -382.9388 VDWAALS = 4700.6873 EELEC = -44661.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.5791 VIRIAL = 3819.9451 VOLUME = 115723.7377 Density = 1.0159 Ewald error estimate: 0.1194E-03 ------------------------------------------------------------------------------ NSTEP = 9250 TIME(PS) = 38.500 TEMP(K) = 302.03 PRESS = -92.1 Etot = -32210.5352 EKtot = 6951.1987 EPtot = -39161.7339 BOND = 131.6240 ANGLE = 341.1324 DIHED = 481.4472 1-4 NB = 164.4912 1-4 EEL = -381.4229 VDWAALS = 4779.0840 EELEC = -44678.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.2952 VIRIAL = 3473.0708 VOLUME = 115514.9221 Density = 1.0178 Ewald error estimate: 0.1352E-03 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 300.55 PRESS = -382.9 Etot = -32221.9745 EKtot = 6917.1165 EPtot = -39139.0910 BOND = 146.1511 ANGLE = 323.1272 DIHED = 491.9982 1-4 NB = 168.9431 1-4 EEL = -369.6226 VDWAALS = 4537.7231 EELEC = -44437.4110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3267.5139 VIRIAL = 4221.4064 VOLUME = 115385.9407 Density = 1.0189 Ewald error estimate: 0.1749E-03 ------------------------------------------------------------------------------ NSTEP = 9750 TIME(PS) = 39.500 TEMP(K) = 302.00 PRESS = -72.9 Etot = -32247.6487 EKtot = 6950.3582 EPtot = -39198.0069 BOND = 165.1022 ANGLE = 347.9100 DIHED = 493.0145 1-4 NB = 168.2033 1-4 EEL = -401.7371 VDWAALS = 4774.9613 EELEC = -44745.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3299.1793 VIRIAL = 3479.9814 VOLUME = 114936.5536 Density = 1.0229 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002597 0.01(Removed) NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 301.54 PRESS = -473.1 Etot = -32181.9173 EKtot = 6939.7787 EPtot = -39121.6960 BOND = 164.9149 ANGLE = 351.1215 DIHED = 485.3404 1-4 NB = 168.1487 1-4 EEL = -394.9637 VDWAALS = 4639.2417 EELEC = -44535.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.3993 VIRIAL = 4416.7885 VOLUME = 114876.8191 Density = 1.0234 Ewald error estimate: 0.1408E-03 ------------------------------------------------------------------------------ NSTEP = 10250 TIME(PS) = 40.500 TEMP(K) = 299.37 PRESS = -232.6 Etot = -32020.2478 EKtot = 6889.8825 EPtot = -38910.1304 BOND = 163.2340 ANGLE = 347.3036 DIHED = 489.0062 1-4 NB = 160.9268 1-4 EEL = -385.9224 VDWAALS = 4638.3430 EELEC = -44323.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3303.9578 VIRIAL = 3880.3024 VOLUME = 114776.2837 Density = 1.0243 Ewald error estimate: 0.6138E-04 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 41.000 TEMP(K) = 302.85 PRESS = -90.3 Etot = -32160.7507 EKtot = 6969.9480 EPtot = -39130.6988 BOND = 191.7739 ANGLE = 336.3052 DIHED = 483.4780 1-4 NB = 158.1979 1-4 EEL = -367.6590 VDWAALS = 4668.2789 EELEC = -44601.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3213.3944 VIRIAL = 3436.7431 VOLUME = 114608.3199 Density = 1.0258 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ NSTEP = 10750 TIME(PS) = 41.500 TEMP(K) = 304.29 PRESS = -31.2 Etot = -32027.1798 EKtot = 7003.0276 EPtot = -39030.2074 BOND = 168.7645 ANGLE = 350.4997 DIHED = 498.3478 1-4 NB = 164.4857 1-4 EEL = -389.5219 VDWAALS = 4679.9878 EELEC = -44502.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3293.9528 VIRIAL = 3371.2942 VOLUME = 114631.4005 Density = 1.0256 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005102 0.04(Removed) NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 307.06 PRESS = 296.1 Etot = -31982.6068 EKtot = 7066.8744 EPtot = -39049.4812 BOND = 154.9052 ANGLE = 341.8782 DIHED = 482.6139 1-4 NB = 173.7768 1-4 EEL = -388.1582 VDWAALS = 4805.1554 EELEC = -44619.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3227.3356 VIRIAL = 2493.9929 VOLUME = 114688.7437 Density = 1.0251 Ewald error estimate: 0.9096E-04 ------------------------------------------------------------------------------ NSTEP = 11250 TIME(PS) = 42.500 TEMP(K) = 307.57 PRESS = -73.9 Etot = -31903.6287 EKtot = 7078.5576 EPtot = -38982.1863 BOND = 155.3206 ANGLE = 319.8966 DIHED = 489.1905 1-4 NB = 171.5907 1-4 EEL = -366.0971 VDWAALS = 4683.4873 EELEC = -44435.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3283.8603 VIRIAL = 3466.9899 VOLUME = 114696.2354 Density = 1.0250 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 43.000 TEMP(K) = 303.40 PRESS = 91.4 Etot = -31924.9298 EKtot = 6982.7009 EPtot = -38907.6307 BOND = 144.1159 ANGLE = 350.0686 DIHED = 489.4048 1-4 NB = 172.4091 1-4 EEL = -385.0936 VDWAALS = 4747.4098 EELEC = -44425.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3209.3589 VIRIAL = 2983.0886 VOLUME = 114704.2999 Density = 1.0250 Ewald error estimate: 0.5743E-04 ------------------------------------------------------------------------------ NSTEP = 11750 TIME(PS) = 43.500 TEMP(K) = 303.06 PRESS = 121.4 Etot = -31960.3330 EKtot = 6974.8053 EPtot = -38935.1383 BOND = 157.7564 ANGLE = 350.1528 DIHED = 490.4694 1-4 NB = 166.4510 1-4 EEL = -362.3424 VDWAALS = 4716.1040 EELEC = -44453.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3257.9337 VIRIAL = 2957.3850 VOLUME = 114662.8486 Density = 1.0253 Ewald error estimate: 0.3892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005964 0.05(Removed) NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 308.50 PRESS = -416.3 Etot = -32011.2790 EKtot = 7100.0639 EPtot = -39111.3429 BOND = 152.6842 ANGLE = 343.0496 DIHED = 488.1826 1-4 NB = 167.9974 1-4 EEL = -373.0094 VDWAALS = 4644.3057 EELEC = -44534.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3337.1792 VIRIAL = 4368.6112 VOLUME = 114743.2114 Density = 1.0246 Ewald error estimate: 0.1052E-03 ------------------------------------------------------------------------------ NSTEP = 12250 TIME(PS) = 44.500 TEMP(K) = 303.66 PRESS = -166.9 Etot = -32156.2532 EKtot = 6988.6385 EPtot = -39144.8917 BOND = 153.8402 ANGLE = 334.5309 DIHED = 485.5187 1-4 NB = 168.0507 1-4 EEL = -389.2354 VDWAALS = 4683.8322 EELEC = -44581.4291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3294.2879 VIRIAL = 3707.3966 VOLUME = 114605.1095 Density = 1.0258 Ewald error estimate: 0.4331E-04 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 45.000 TEMP(K) = 297.38 PRESS = -189.1 Etot = -32190.6554 EKtot = 6844.1457 EPtot = -39034.8011 BOND = 153.6844 ANGLE = 326.9805 DIHED = 473.9089 1-4 NB = 166.0691 1-4 EEL = -375.2211 VDWAALS = 4644.1776 EELEC = -44424.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.3416 VIRIAL = 3686.9577 VOLUME = 114553.6323 Density = 1.0263 Ewald error estimate: 0.6150E-05 ------------------------------------------------------------------------------ NSTEP = 12750 TIME(PS) = 45.500 TEMP(K) = 300.02 PRESS = 76.1 Etot = -32244.4791 EKtot = 6904.9115 EPtot = -39149.3906 BOND = 142.5505 ANGLE = 342.3420 DIHED = 481.2056 1-4 NB = 159.0401 1-4 EEL = -371.7262 VDWAALS = 4691.3694 EELEC = -44594.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3283.5248 VIRIAL = 3095.3334 VOLUME = 114494.4573 Density = 1.0268 Ewald error estimate: 0.2091E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006658 0.07(Removed) NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.65 PRESS = -137.1 Etot = -32219.9124 EKtot = 6942.4676 EPtot = -39162.3800 BOND = 148.3897 ANGLE = 327.1004 DIHED = 485.3179 1-4 NB = 173.1531 1-4 EEL = -356.5006 VDWAALS = 4702.3745 EELEC = -44642.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3228.6977 VIRIAL = 3567.5819 VOLUME = 114473.3757 Density = 1.0270 Ewald error estimate: 0.1044E-03 ------------------------------------------------------------------------------ NSTEP = 13250 TIME(PS) = 46.500 TEMP(K) = 294.10 PRESS = -149.3 Etot = -32351.8160 EKtot = 6768.6593 EPtot = -39120.4753 BOND = 170.6686 ANGLE = 317.6851 DIHED = 479.2960 1-4 NB = 165.3342 1-4 EEL = -366.1044 VDWAALS = 4608.8907 EELEC = -44496.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3166.3477 VIRIAL = 3535.0632 VOLUME = 114367.1591 Density = 1.0280 Ewald error estimate: 0.1385E-03 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 47.000 TEMP(K) = 296.28 PRESS = 73.8 Etot = -32325.5501 EKtot = 6818.6745 EPtot = -39144.2246 BOND = 160.7274 ANGLE = 331.6920 DIHED = 478.6030 1-4 NB = 173.7568 1-4 EEL = -376.7312 VDWAALS = 4692.2238 EELEC = -44604.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.9632 VIRIAL = 3011.0877 VOLUME = 114192.2019 Density = 1.0295 Ewald error estimate: 0.1075E-03 ------------------------------------------------------------------------------ NSTEP = 13750 TIME(PS) = 47.500 TEMP(K) = 300.09 PRESS = 154.9 Etot = -32358.6332 EKtot = 6906.4718 EPtot = -39265.1050 BOND = 153.5323 ANGLE = 382.0210 DIHED = 474.1951 1-4 NB = 165.0817 1-4 EEL = -401.7887 VDWAALS = 4799.0333 EELEC = -44837.1796 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3181.4871 VIRIAL = 2799.5430 VOLUME = 114226.0782 Density = 1.0292 Ewald error estimate: 0.1096E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005023 0.04(Removed) NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.89 PRESS = 37.3 Etot = -32450.1332 EKtot = 6924.9183 EPtot = -39375.0515 BOND = 170.1467 ANGLE = 332.5475 DIHED = 487.8736 1-4 NB = 164.6827 1-4 EEL = -375.9449 VDWAALS = 4808.6559 EELEC = -44963.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3239.9952 VIRIAL = 3148.0051 VOLUME = 114249.5017 Density = 1.0290 Ewald error estimate: 0.5284E-04 ------------------------------------------------------------------------------ NSTEP = 14250 TIME(PS) = 48.500 TEMP(K) = 294.96 PRESS = -262.2 Etot = -32455.7132 EKtot = 6788.3118 EPtot = -39244.0249 BOND = 136.2381 ANGLE = 333.2941 DIHED = 485.5977 1-4 NB = 171.4069 1-4 EEL = -355.9442 VDWAALS = 4638.6408 EELEC = -44653.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3110.7377 VIRIAL = 3757.2095 VOLUME = 114211.5399 Density = 1.0294 Ewald error estimate: 0.1033E-03 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 49.000 TEMP(K) = 299.61 PRESS = -46.4 Etot = -32388.0070 EKtot = 6895.3501 EPtot = -39283.3571 BOND = 146.0987 ANGLE = 344.5582 DIHED = 485.3764 1-4 NB = 169.7122 1-4 EEL = -385.8080 VDWAALS = 4715.1641 EELEC = -44758.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.9406 VIRIAL = 3355.3250 VOLUME = 114257.5405 Density = 1.0290 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ NSTEP = 14750 TIME(PS) = 49.500 TEMP(K) = 298.42 PRESS = -171.4 Etot = -32395.0358 EKtot = 6868.0697 EPtot = -39263.1054 BOND = 144.5718 ANGLE = 337.1719 DIHED = 491.2707 1-4 NB = 169.7297 1-4 EEL = -377.6298 VDWAALS = 4625.5910 EELEC = -44653.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.6656 VIRIAL = 3638.8540 VOLUME = 114334.6389 Density = 1.0283 Ewald error estimate: 0.7486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005562 0.05(Removed) NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 302.90 PRESS = -479.2 Etot = -32301.9688 EKtot = 6971.0547 EPtot = -39273.0235 BOND = 154.6370 ANGLE = 336.1246 DIHED = 467.5697 1-4 NB = 166.4766 1-4 EEL = -366.2068 VDWAALS = 4638.9978 EELEC = -44670.6225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3270.7222 VIRIAL = 4453.5068 VOLUME = 114310.4176 Density = 1.0285 Ewald error estimate: 0.1305E-03 ------------------------------------------------------------------------------ NSTEP = 15250 TIME(PS) = 50.500 TEMP(K) = 300.96 PRESS = 75.5 Etot = -32329.9727 EKtot = 6926.4814 EPtot = -39256.4541 BOND = 154.0412 ANGLE = 344.0828 DIHED = 468.2721 1-4 NB = 170.7823 1-4 EEL = -356.2165 VDWAALS = 4814.6693 EELEC = -44852.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3223.5854 VIRIAL = 3037.5683 VOLUME = 114178.5702 Density = 1.0297 Ewald error estimate: 0.1318E-03 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 51.000 TEMP(K) = 298.22 PRESS = 458.4 Etot = -32208.6819 EKtot = 6863.4136 EPtot = -39072.0955 BOND = 168.5245 ANGLE = 349.4829 DIHED = 466.5461 1-4 NB = 169.4975 1-4 EEL = -381.1511 VDWAALS = 4913.6204 EELEC = -44758.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3191.7050 VIRIAL = 2060.1724 VOLUME = 114318.7607 Density = 1.0284 Ewald error estimate: 0.1113E-03 ------------------------------------------------------------------------------ NSTEP = 15750 TIME(PS) = 51.500 TEMP(K) = 299.65 PRESS = 226.4 Etot = -32224.9862 EKtot = 6896.2730 EPtot = -39121.2592 BOND = 156.8446 ANGLE = 346.6663 DIHED = 470.4486 1-4 NB = 162.4939 1-4 EEL = -382.6724 VDWAALS = 4852.5623 EELEC = -44727.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.3412 VIRIAL = 2665.1860 VOLUME = 114385.7818 Density = 1.0278 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004235 0.03(Removed) NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.70 PRESS = 106.1 Etot = -32132.3108 EKtot = 6966.4870 EPtot = -39098.7978 BOND = 153.0935 ANGLE = 322.8516 DIHED = 485.9500 1-4 NB = 177.4517 1-4 EEL = -368.3587 VDWAALS = 4752.2738 EELEC = -44622.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3295.5274 VIRIAL = 3033.0940 VOLUME = 114562.8980 Density = 1.0262 Ewald error estimate: 0.1387E-03 ------------------------------------------------------------------------------ NSTEP = 16250 TIME(PS) = 52.500 TEMP(K) = 295.78 PRESS = 27.5 Etot = -32295.2695 EKtot = 6807.2905 EPtot = -39102.5600 BOND = 159.5549 ANGLE = 337.7013 DIHED = 480.1614 1-4 NB = 174.4296 1-4 EEL = -365.8765 VDWAALS = 4690.9353 EELEC = -44579.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3162.2130 VIRIAL = 3094.3339 VOLUME = 114342.6746 Density = 1.0282 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 53.000 TEMP(K) = 301.43 PRESS = 48.4 Etot = -32320.1119 EKtot = 6937.2912 EPtot = -39257.4030 BOND = 138.4268 ANGLE = 322.3726 DIHED = 475.4824 1-4 NB = 161.7942 1-4 EEL = -358.1951 VDWAALS = 4816.3534 EELEC = -44813.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3226.6698 VIRIAL = 3107.1951 VOLUME = 114296.8293 Density = 1.0286 Ewald error estimate: 0.4228E-04 ------------------------------------------------------------------------------ NSTEP = 16750 TIME(PS) = 53.500 TEMP(K) = 298.32 PRESS = -0.4 Etot = -32266.1473 EKtot = 6865.8073 EPtot = -39131.9546 BOND = 168.8218 ANGLE = 320.2214 DIHED = 475.9882 1-4 NB = 162.5569 1-4 EEL = -354.0660 VDWAALS = 4713.1199 EELEC = -44618.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3205.7651 VIRIAL = 3206.6354 VOLUME = 114192.4375 Density = 1.0295 Ewald error estimate: 0.7172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002484 0.01(Removed) NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 299.75 PRESS = 40.5 Etot = -32313.8500 EKtot = 6898.5420 EPtot = -39212.3919 BOND = 135.2395 ANGLE = 344.7817 DIHED = 480.5585 1-4 NB = 162.8749 1-4 EEL = -385.6573 VDWAALS = 4768.2574 EELEC = -44718.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.6822 VIRIAL = 3093.0272 VOLUME = 113982.9274 Density = 1.0314 Ewald error estimate: 0.1329E-03 ------------------------------------------------------------------------------ NSTEP = 17250 TIME(PS) = 54.500 TEMP(K) = 304.18 PRESS = 114.8 Etot = -32201.8461 EKtot = 7000.5077 EPtot = -39202.3538 BOND = 148.4387 ANGLE = 344.2468 DIHED = 469.0271 1-4 NB = 175.6330 1-4 EEL = -370.8209 VDWAALS = 4841.4160 EELEC = -44810.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3307.4163 VIRIAL = 3024.6533 VOLUME = 114107.7437 Density = 1.0303 Ewald error estimate: 0.1320E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 55.000 TEMP(K) = 297.13 PRESS = 76.3 Etot = -32132.5727 EKtot = 6838.2631 EPtot = -38970.8358 BOND = 145.9049 ANGLE = 336.2066 DIHED = 497.9590 1-4 NB = 168.7986 1-4 EEL = -395.6691 VDWAALS = 4577.7867 EELEC = -44301.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3185.3130 VIRIAL = 2997.1645 VOLUME = 114181.1426 Density = 1.0296 Ewald error estimate: 0.1898E-03 ------------------------------------------------------------------------------ NSTEP = 17750 TIME(PS) = 55.500 TEMP(K) = 300.66 PRESS = -97.5 Etot = -32132.2028 EKtot = 6919.5232 EPtot = -39051.7259 BOND = 168.8355 ANGLE = 345.3715 DIHED = 466.0802 1-4 NB = 164.2382 1-4 EEL = -377.1804 VDWAALS = 4626.2169 EELEC = -44445.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3237.3394 VIRIAL = 3477.5110 VOLUME = 114064.2897 Density = 1.0307 Ewald error estimate: 0.2185E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004180 0.03(Removed) NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 306.25 PRESS = -194.7 Etot = -32033.2844 EKtot = 7048.1565 EPtot = -39081.4409 BOND = 156.1633 ANGLE = 356.4077 DIHED = 486.6653 1-4 NB = 165.0542 1-4 EEL = -394.6709 VDWAALS = 4677.0472 EELEC = -44528.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3336.4964 VIRIAL = 3815.8300 VOLUME = 114046.0269 Density = 1.0309 Ewald error estimate: 0.4115E-04 ------------------------------------------------------------------------------ NSTEP = 18250 TIME(PS) = 56.500 TEMP(K) = 305.03 PRESS = 254.4 Etot = -32062.8934 EKtot = 7020.2236 EPtot = -39083.1170 BOND = 146.5709 ANGLE = 347.5095 DIHED = 491.1147 1-4 NB = 160.7187 1-4 EEL = -364.5360 VDWAALS = 4749.5392 EELEC = -44614.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3287.4764 VIRIAL = 2661.1970 VOLUME = 114007.7581 Density = 1.0312 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 57.000 TEMP(K) = 301.25 PRESS = -225.9 Etot = -32259.3219 EKtot = 6933.2704 EPtot = -39192.5924 BOND = 147.5165 ANGLE = 348.1829 DIHED = 473.2404 1-4 NB = 160.0482 1-4 EEL = -374.6710 VDWAALS = 4575.2104 EELEC = -44522.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.9119 VIRIAL = 3778.2952 VOLUME = 114075.7123 Density = 1.0306 Ewald error estimate: 0.5178E-05 ------------------------------------------------------------------------------ NSTEP = 18750 TIME(PS) = 57.500 TEMP(K) = 301.68 PRESS = 49.6 Etot = -32230.9390 EKtot = 6943.0301 EPtot = -39173.9690 BOND = 161.2190 ANGLE = 316.6583 DIHED = 498.2608 1-4 NB = 160.0613 1-4 EEL = -367.8314 VDWAALS = 4775.1180 EELEC = -44717.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3260.5903 VIRIAL = 3138.3687 VOLUME = 114047.0286 Density = 1.0309 Ewald error estimate: 0.3797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005629 0.05(Removed) NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 298.57 PRESS = -220.5 Etot = -32343.9753 EKtot = 6871.5194 EPtot = -39215.4947 BOND = 158.2758 ANGLE = 370.6836 DIHED = 469.6132 1-4 NB = 167.3632 1-4 EEL = -404.4240 VDWAALS = 4755.9469 EELEC = -44732.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3218.5631 VIRIAL = 3761.6600 VOLUME = 114093.1758 Density = 1.0304 Ewald error estimate: 0.7436E-04 ------------------------------------------------------------------------------ NSTEP = 19250 TIME(PS) = 58.500 TEMP(K) = 303.85 PRESS = 435.4 Etot = -32275.7165 EKtot = 6993.0544 EPtot = -39268.7709 BOND = 170.2224 ANGLE = 327.0548 DIHED = 481.1123 1-4 NB = 169.8054 1-4 EEL = -381.6883 VDWAALS = 4911.4630 EELEC = -44946.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3304.9679 VIRIAL = 2233.5284 VOLUME = 113974.3651 Density = 1.0315 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 59.000 TEMP(K) = 301.14 PRESS = 87.5 Etot = -32166.1220 EKtot = 6930.6399 EPtot = -39096.7619 BOND = 172.6870 ANGLE = 370.9850 DIHED = 482.6564 1-4 NB = 166.4558 1-4 EEL = -379.7036 VDWAALS = 4692.0137 EELEC = -44601.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3205.9203 VIRIAL = 2990.5788 VOLUME = 113980.0896 Density = 1.0315 Ewald error estimate: 0.1855E-03 ------------------------------------------------------------------------------ NSTEP = 19750 TIME(PS) = 59.500 TEMP(K) = 301.54 PRESS = 156.6 Etot = -32188.9273 EKtot = 6939.9095 EPtot = -39128.8368 BOND = 165.7719 ANGLE = 354.3500 DIHED = 485.1166 1-4 NB = 164.6471 1-4 EEL = -377.0321 VDWAALS = 4716.4762 EELEC = -44638.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3191.5120 VIRIAL = 2806.5615 VOLUME = 113866.0715 Density = 1.0325 Ewald error estimate: 0.7284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005475 0.05(Removed) NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.77 PRESS = 26.1 Etot = -32204.8477 EKtot = 6922.1049 EPtot = -39126.9526 BOND = 165.0699 ANGLE = 341.6233 DIHED = 485.2372 1-4 NB = 168.0377 1-4 EEL = -376.3668 VDWAALS = 4723.1943 EELEC = -44633.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.5372 VIRIAL = 3131.4184 VOLUME = 113928.0964 Density = 1.0319 Ewald error estimate: 0.1530E-03 ------------------------------------------------------------------------------ NSTEP = 20250 TIME(PS) = 60.500 TEMP(K) = 295.47 PRESS = 1.7 Etot = -32232.4983 EKtot = 6800.1251 EPtot = -39032.6235 BOND = 155.5179 ANGLE = 325.2221 DIHED = 472.7516 1-4 NB = 168.4957 1-4 EEL = -359.2021 VDWAALS = 4652.9215 EELEC = -44448.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3163.7171 VIRIAL = 3159.4847 VOLUME = 114147.9922 Density = 1.0299 Ewald error estimate: 0.1189E-03 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 61.000 TEMP(K) = 295.27 PRESS = 153.5 Etot = -32272.2510 EKtot = 6795.6381 EPtot = -39067.8892 BOND = 137.2221 ANGLE = 334.0993 DIHED = 485.1708 1-4 NB = 167.7425 1-4 EEL = -385.7447 VDWAALS = 4816.4741 EELEC = -44622.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3190.6837 VIRIAL = 2812.5001 VOLUME = 114124.2101 Density = 1.0302 Ewald error estimate: 0.9973E-04 ------------------------------------------------------------------------------ NSTEP = 20750 TIME(PS) = 61.500 TEMP(K) = 296.39 PRESS = 166.6 Etot = -32219.7209 EKtot = 6821.3865 EPtot = -39041.1074 BOND = 133.6241 ANGLE = 357.3926 DIHED = 493.0293 1-4 NB = 172.2293 1-4 EEL = -382.1732 VDWAALS = 4695.4811 EELEC = -44510.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3188.6229 VIRIAL = 2778.0326 VOLUME = 114156.6740 Density = 1.0299 Ewald error estimate: 0.3087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002769 0.01(Removed) NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 304.96 PRESS = -170.3 Etot = -32160.6654 EKtot = 7018.5589 EPtot = -39179.2243 BOND = 182.6222 ANGLE = 348.5441 DIHED = 475.2455 1-4 NB = 158.8345 1-4 EEL = -367.9240 VDWAALS = 4667.0901 EELEC = -44643.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3267.2005 VIRIAL = 3686.7675 VOLUME = 114112.9701 Density = 1.0303 Ewald error estimate: 0.1447E-03 ------------------------------------------------------------------------------ NSTEP = 21250 TIME(PS) = 62.500 TEMP(K) = 303.07 PRESS = -54.2 Etot = -32259.0493 EKtot = 6975.1316 EPtot = -39234.1809 BOND = 148.7087 ANGLE = 333.0718 DIHED = 481.6063 1-4 NB = 169.3930 1-4 EEL = -358.9723 VDWAALS = 4754.6589 EELEC = -44762.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3259.5680 VIRIAL = 3392.9125 VOLUME = 113932.9523 Density = 1.0319 Ewald error estimate: 0.1778E-03 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 63.000 TEMP(K) = 300.56 PRESS = 135.0 Etot = -32268.7765 EKtot = 6917.3530 EPtot = -39186.1294 BOND = 146.7975 ANGLE = 363.0533 DIHED = 491.7304 1-4 NB = 175.7199 1-4 EEL = -377.0625 VDWAALS = 4776.5113 EELEC = -44762.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3174.1083 VIRIAL = 2841.9579 VOLUME = 113990.2858 Density = 1.0314 Ewald error estimate: 0.1677E-03 ------------------------------------------------------------------------------ NSTEP = 21750 TIME(PS) = 63.500 TEMP(K) = 299.28 PRESS = 108.8 Etot = -32297.9849 EKtot = 6887.7289 EPtot = -39185.7138 BOND = 161.1311 ANGLE = 358.1439 DIHED = 483.4177 1-4 NB = 161.5408 1-4 EEL = -379.2309 VDWAALS = 4847.5579 EELEC = -44818.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3188.8133 VIRIAL = 2920.7544 VOLUME = 114126.9225 Density = 1.0301 Ewald error estimate: 0.5410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000757 0.00(Removed) NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.94 PRESS = 192.5 Etot = -32322.1602 EKtot = 6856.9314 EPtot = -39179.0916 BOND = 173.2532 ANGLE = 365.0572 DIHED = 475.6823 1-4 NB = 168.0283 1-4 EEL = -382.7459 VDWAALS = 4840.0558 EELEC = -44818.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3205.4648 VIRIAL = 2731.1131 VOLUME = 114152.3046 Density = 1.0299 Ewald error estimate: 0.1490E-03 ------------------------------------------------------------------------------ NSTEP = 22250 TIME(PS) = 64.500 TEMP(K) = 295.82 PRESS = 170.9 Etot = -32346.6595 EKtot = 6808.1847 EPtot = -39154.8443 BOND = 147.2385 ANGLE = 333.9202 DIHED = 502.2038 1-4 NB = 167.1423 1-4 EEL = -357.6610 VDWAALS = 4717.7518 EELEC = -44665.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.7884 VIRIAL = 2759.6896 VOLUME = 114144.7695 Density = 1.0300 Ewald error estimate: 0.6157E-04 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 65.000 TEMP(K) = 302.34 PRESS = 15.6 Etot = -32180.0051 EKtot = 6958.3053 EPtot = -39138.3105 BOND = 151.6383 ANGLE = 364.7855 DIHED = 487.6291 1-4 NB = 169.1735 1-4 EEL = -380.5217 VDWAALS = 4574.4807 EELEC = -44505.4960 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3261.4645 VIRIAL = 3223.0705 VOLUME = 114185.2474 Density = 1.0296 Ewald error estimate: 0.2116E-03 ------------------------------------------------------------------------------ NSTEP = 22750 TIME(PS) = 65.500 TEMP(K) = 304.86 PRESS = 7.5 Etot = -32022.1504 EKtot = 7016.2115 EPtot = -39038.3619 BOND = 155.9541 ANGLE = 337.4683 DIHED = 492.0782 1-4 NB = 166.4977 1-4 EEL = -360.1354 VDWAALS = 4712.2479 EELEC = -44542.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3245.6712 VIRIAL = 3227.1542 VOLUME = 114354.0356 Density = 1.0281 Ewald error estimate: 0.3890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002558 0.01(Removed) NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 303.71 PRESS = -364.2 Etot = -32116.4968 EKtot = 6989.8504 EPtot = -39106.3472 BOND = 167.3392 ANGLE = 337.2961 DIHED = 476.8402 1-4 NB = 177.2069 1-4 EEL = -360.7009 VDWAALS = 4536.0727 EELEC = -44440.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3249.4854 VIRIAL = 4147.5856 VOLUME = 114204.5258 Density = 1.0294 Ewald error estimate: 0.4236E-04 ------------------------------------------------------------------------------ NSTEP = 23250 TIME(PS) = 66.500 TEMP(K) = 302.11 PRESS = -42.3 Etot = -32131.2207 EKtot = 6953.0406 EPtot = -39084.2613 BOND = 160.7624 ANGLE = 312.3458 DIHED = 493.6003 1-4 NB = 163.1952 1-4 EEL = -369.7069 VDWAALS = 4588.8311 EELEC = -44433.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3291.7305 VIRIAL = 3395.8715 VOLUME = 114146.0136 Density = 1.0300 Ewald error estimate: 0.6109E-04 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 67.000 TEMP(K) = 300.77 PRESS = 37.8 Etot = -32337.6507 EKtot = 6922.0236 EPtot = -39259.6743 BOND = 138.0623 ANGLE = 336.1892 DIHED = 472.3250 1-4 NB = 169.6924 1-4 EEL = -362.3329 VDWAALS = 4839.9421 EELEC = -44853.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3238.8285 VIRIAL = 3145.7641 VOLUME = 114112.8243 Density = 1.0303 Ewald error estimate: 0.1016E-03 ------------------------------------------------------------------------------ NSTEP = 23750 TIME(PS) = 67.500 TEMP(K) = 305.41 PRESS = 140.0 Etot = -32122.0561 EKtot = 7028.9332 EPtot = -39150.9893 BOND = 162.3515 ANGLE = 342.7850 DIHED = 486.9413 1-4 NB = 158.7725 1-4 EEL = -352.2073 VDWAALS = 4740.3853 EELEC = -44690.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3310.9654 VIRIAL = 2965.7643 VOLUME = 114209.5394 Density = 1.0294 Ewald error estimate: 0.1301E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006517 0.07(Removed) NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.86 PRESS = 28.2 Etot = -32230.6685 EKtot = 6924.1456 EPtot = -39154.8142 BOND = 163.4501 ANGLE = 342.3504 DIHED = 483.7808 1-4 NB = 167.2522 1-4 EEL = -354.0696 VDWAALS = 4797.4981 EELEC = -44755.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3257.4590 VIRIAL = 3187.8068 VOLUME = 114216.4279 Density = 1.0293 Ewald error estimate: 0.7036E-04 ------------------------------------------------------------------------------ NSTEP = 24250 TIME(PS) = 68.500 TEMP(K) = 296.94 PRESS = -100.6 Etot = -32327.3063 EKtot = 6833.9367 EPtot = -39161.2431 BOND = 157.3599 ANGLE = 349.1066 DIHED = 473.8054 1-4 NB = 162.1161 1-4 EEL = -359.0611 VDWAALS = 4705.2295 EELEC = -44649.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3188.7209 VIRIAL = 3437.0482 VOLUME = 114309.6213 Density = 1.0285 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 69.000 TEMP(K) = 299.13 PRESS = -65.1 Etot = -32310.0086 EKtot = 6884.3056 EPtot = -39194.3142 BOND = 163.7905 ANGLE = 352.8809 DIHED = 482.8912 1-4 NB = 167.9479 1-4 EEL = -363.8261 VDWAALS = 4746.7626 EELEC = -44744.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3189.8346 VIRIAL = 3350.3884 VOLUME = 114157.5874 Density = 1.0299 Ewald error estimate: 0.9061E-04 ------------------------------------------------------------------------------ NSTEP = 24750 TIME(PS) = 69.500 TEMP(K) = 300.28 PRESS = 83.9 Etot = -32403.5479 EKtot = 6910.9484 EPtot = -39314.4962 BOND = 147.3816 ANGLE = 310.0487 DIHED = 473.8051 1-4 NB = 167.4010 1-4 EEL = -345.1755 VDWAALS = 4845.3680 EELEC = -44913.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3246.6207 VIRIAL = 3039.9116 VOLUME = 114098.9023 Density = 1.0304 Ewald error estimate: 0.7026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003826 0.02(Removed) NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 306.62 PRESS = -44.4 Etot = -32290.9027 EKtot = 7056.7831 EPtot = -39347.6858 BOND = 171.6524 ANGLE = 338.9870 DIHED = 497.1847 1-4 NB = 162.5601 1-4 EEL = -358.2546 VDWAALS = 4788.7466 EELEC = -44948.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3265.2741 VIRIAL = 3374.4324 VOLUME = 113967.7465 Density = 1.0316 Ewald error estimate: 0.1511E-03 ------------------------------------------------------------------------------ NSTEP = 25250 TIME(PS) = 70.500 TEMP(K) = 298.67 PRESS = -146.8 Etot = -32312.4415 EKtot = 6873.8137 EPtot = -39186.2552 BOND = 171.6948 ANGLE = 338.8798 DIHED = 485.5337 1-4 NB = 172.3000 1-4 EEL = -369.2341 VDWAALS = 4704.7198 EELEC = -44690.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3173.0682 VIRIAL = 3534.1908 VOLUME = 113934.9846 Density = 1.0319 Ewald error estimate: 0.5982E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 71.000 TEMP(K) = 296.50 PRESS = 370.7 Etot = -32475.6064 EKtot = 6823.7466 EPtot = -39299.3530 BOND = 164.4041 ANGLE = 334.7059 DIHED = 493.3380 1-4 NB = 162.4993 1-4 EEL = -363.1777 VDWAALS = 4903.0732 EELEC = -44994.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3136.3026 VIRIAL = 2225.0734 VOLUME = 113834.7352 Density = 1.0328 Ewald error estimate: 0.4092E-04 ------------------------------------------------------------------------------ NSTEP = 25750 TIME(PS) = 71.500 TEMP(K) = 299.89 PRESS = 274.1 Etot = -32526.4873 EKtot = 6901.8748 EPtot = -39428.3621 BOND = 153.1881 ANGLE = 320.7602 DIHED = 490.9259 1-4 NB = 172.1747 1-4 EEL = -361.2411 VDWAALS = 4904.8830 EELEC = -45109.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.0267 VIRIAL = 2568.6860 VOLUME = 113958.9453 Density = 1.0317 Ewald error estimate: 0.1295E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005786 0.05(Removed) NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 293.81 PRESS = 327.3 Etot = -32587.3203 EKtot = 6761.9062 EPtot = -39349.2265 BOND = 167.6898 ANGLE = 338.2992 DIHED = 477.9064 1-4 NB = 164.5733 1-4 EEL = -379.1069 VDWAALS = 4966.2881 EELEC = -45084.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3134.1600 VIRIAL = 2328.1323 VOLUME = 114043.9727 Density = 1.0309 Ewald error estimate: 0.2170E-03 ------------------------------------------------------------------------------ NSTEP = 26250 TIME(PS) = 72.500 TEMP(K) = 297.93 PRESS = -376.4 Etot = -32604.5681 EKtot = 6856.6454 EPtot = -39461.2135 BOND = 150.4549 ANGLE = 316.9682 DIHED = 487.3167 1-4 NB = 158.1771 1-4 EEL = -390.0835 VDWAALS = 4734.2646 EELEC = -44918.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3197.3412 VIRIAL = 4125.4031 VOLUME = 114189.7577 Density = 1.0296 Ewald error estimate: 0.7917E-04 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 73.000 TEMP(K) = 298.30 PRESS = -129.2 Etot = -32559.9932 EKtot = 6865.1887 EPtot = -39425.1820 BOND = 136.5306 ANGLE = 292.7090 DIHED = 486.1126 1-4 NB = 165.7793 1-4 EEL = -339.4943 VDWAALS = 4712.3464 EELEC = -44879.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3296.2543 VIRIAL = 3614.2514 VOLUME = 114022.1331 Density = 1.0311 Ewald error estimate: 0.2029E-03 ------------------------------------------------------------------------------ NSTEP = 26750 TIME(PS) = 73.500 TEMP(K) = 296.58 PRESS = 445.2 Etot = -32512.9662 EKtot = 6825.7149 EPtot = -39338.6810 BOND = 161.4634 ANGLE = 307.3802 DIHED = 481.6123 1-4 NB = 170.7816 1-4 EEL = -345.1029 VDWAALS = 4935.1491 EELEC = -45049.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3149.9662 VIRIAL = 2054.5428 VOLUME = 113966.8939 Density = 1.0316 Ewald error estimate: 0.2262E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006701 0.07(Removed) NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.39 PRESS = -323.5 Etot = -32450.6348 EKtot = 6844.2874 EPtot = -39294.9222 BOND = 153.1369 ANGLE = 313.1091 DIHED = 493.7890 1-4 NB = 170.8155 1-4 EEL = -350.5240 VDWAALS = 4705.6752 EELEC = -44780.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3151.8758 VIRIAL = 3947.9108 VOLUME = 113956.0904 Density = 1.0317 Ewald error estimate: 0.7087E-04 ------------------------------------------------------------------------------ NSTEP = 27250 TIME(PS) = 74.500 TEMP(K) = 300.41 PRESS = 227.1 Etot = -32288.0333 EKtot = 6913.7578 EPtot = -39201.7911 BOND = 141.6483 ANGLE = 360.6320 DIHED = 477.7713 1-4 NB = 169.8635 1-4 EEL = -374.5416 VDWAALS = 4775.4002 EELEC = -44752.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3165.3290 VIRIAL = 2606.8823 VOLUME = 113896.5383 Density = 1.0322 Ewald error estimate: 0.6063E-04 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 75.000 TEMP(K) = 297.27 PRESS = 168.5 Etot = -32292.0663 EKtot = 6841.6523 EPtot = -39133.7186 BOND = 144.5655 ANGLE = 361.8026 DIHED = 480.5173 1-4 NB = 169.7901 1-4 EEL = -378.7968 VDWAALS = 4677.6968 EELEC = -44589.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.6552 VIRIAL = 2781.4975 VOLUME = 113848.7395 Density = 1.0327 Ewald error estimate: 0.2072E-03 ------------------------------------------------------------------------------ NSTEP = 27750 TIME(PS) = 75.500 TEMP(K) = 301.79 PRESS = -33.5 Etot = -32329.6620 EKtot = 6945.6478 EPtot = -39275.3098 BOND = 141.3857 ANGLE = 334.7590 DIHED = 485.7770 1-4 NB = 169.9279 1-4 EEL = -376.2658 VDWAALS = 4841.5928 EELEC = -44872.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.6947 VIRIAL = 3304.0856 VOLUME = 113810.9345 Density = 1.0330 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007328 0.08(Removed) NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 298.09 PRESS = -148.6 Etot = -32269.9250 EKtot = 6860.3319 EPtot = -39130.2569 BOND = 157.4660 ANGLE = 344.5143 DIHED = 474.0642 1-4 NB = 172.8828 1-4 EEL = -379.6904 VDWAALS = 4685.7318 EELEC = -44585.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3228.9070 VIRIAL = 3594.2157 VOLUME = 113822.0544 Density = 1.0329 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ NSTEP = 28250 TIME(PS) = 76.500 TEMP(K) = 301.53 PRESS = 102.9 Etot = -32267.4316 EKtot = 6939.5169 EPtot = -39206.9485 BOND = 138.9363 ANGLE = 332.4215 DIHED = 483.1802 1-4 NB = 166.8002 1-4 EEL = -356.1238 VDWAALS = 4693.7242 EELEC = -44665.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3240.8102 VIRIAL = 2987.9439 VOLUME = 113860.2546 Density = 1.0326 Ewald error estimate: 0.1812E-03 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 77.000 TEMP(K) = 300.89 PRESS = 89.9 Etot = -32252.9271 EKtot = 6924.7934 EPtot = -39177.7205 BOND = 152.3401 ANGLE = 323.4755 DIHED = 484.3406 1-4 NB = 167.9041 1-4 EEL = -378.1895 VDWAALS = 4732.4543 EELEC = -44660.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3217.9595 VIRIAL = 2996.6425 VOLUME = 113991.5503 Density = 1.0314 Ewald error estimate: 0.5641E-04 ------------------------------------------------------------------------------ NSTEP = 28750 TIME(PS) = 77.500 TEMP(K) = 300.78 PRESS = -124.4 Etot = -32259.4810 EKtot = 6922.2520 EPtot = -39181.7330 BOND = 149.4772 ANGLE = 311.4083 DIHED = 492.8329 1-4 NB = 167.1384 1-4 EEL = -361.8435 VDWAALS = 4694.3003 EELEC = -44635.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3236.6283 VIRIAL = 3542.6988 VOLUME = 113962.3721 Density = 1.0316 Ewald error estimate: 0.1253E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004644 0.03(Removed) NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 295.41 PRESS = 194.3 Etot = -32284.2505 EKtot = 6798.7439 EPtot = -39082.9944 BOND = 161.1788 ANGLE = 331.9794 DIHED = 470.4942 1-4 NB = 166.4888 1-4 EEL = -372.2720 VDWAALS = 4719.4909 EELEC = -44560.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3166.9910 VIRIAL = 2688.8865 VOLUME = 113960.1743 Density = 1.0316 Ewald error estimate: 0.5933E-04 ------------------------------------------------------------------------------ NSTEP = 29250 TIME(PS) = 78.500 TEMP(K) = 300.42 PRESS = 6.8 Etot = -32303.9424 EKtot = 6914.0160 EPtot = -39217.9584 BOND = 143.3771 ANGLE = 337.9866 DIHED = 467.2569 1-4 NB = 168.4839 1-4 EEL = -370.5862 VDWAALS = 4823.2400 EELEC = -44787.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3197.5955 VIRIAL = 3180.9103 VOLUME = 113897.5186 Density = 1.0322 Ewald error estimate: 0.8059E-04 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 79.000 TEMP(K) = 296.13 PRESS = 224.2 Etot = -32415.0891 EKtot = 6815.3046 EPtot = -39230.3937 BOND = 140.9209 ANGLE = 358.4879 DIHED = 480.0229 1-4 NB = 161.6372 1-4 EEL = -363.2752 VDWAALS = 4816.9698 EELEC = -44825.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3195.5970 VIRIAL = 2644.2748 VOLUME = 113909.8668 Density = 1.0321 Ewald error estimate: 0.3178E-04 ------------------------------------------------------------------------------ NSTEP = 29750 TIME(PS) = 79.500 TEMP(K) = 299.85 PRESS = -34.8 Etot = -32264.0873 EKtot = 6901.0307 EPtot = -39165.1181 BOND = 137.3254 ANGLE = 316.3408 DIHED = 485.7105 1-4 NB = 170.2832 1-4 EEL = -349.3379 VDWAALS = 4705.8986 EELEC = -44631.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3279.7032 VIRIAL = 3365.2722 VOLUME = 113858.0632 Density = 1.0326 Ewald error estimate: 0.1976E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004741 0.03(Removed) NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 299.96 PRESS = 611.2 Etot = -32368.3655 EKtot = 6903.5854 EPtot = -39271.9509 BOND = 141.2583 ANGLE = 323.4220 DIHED = 477.7548 1-4 NB = 163.7620 1-4 EEL = -367.3371 VDWAALS = 5008.7768 EELEC = -45019.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3269.0626 VIRIAL = 1765.3411 VOLUME = 113948.6734 Density = 1.0317 Ewald error estimate: 0.8828E-04 ------------------------------------------------------------------------------ NSTEP = 30250 TIME(PS) = 80.500 TEMP(K) = 300.31 PRESS = 73.1 Etot = -32360.0896 EKtot = 6911.6093 EPtot = -39271.6989 BOND = 145.9279 ANGLE = 310.1187 DIHED = 485.2897 1-4 NB = 167.0614 1-4 EEL = -344.9451 VDWAALS = 4777.5364 EELEC = -44812.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.8725 VIRIAL = 3055.8882 VOLUME = 113962.8648 Density = 1.0316 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 81.000 TEMP(K) = 299.30 PRESS = 227.5 Etot = -32437.1298 EKtot = 6888.2661 EPtot = -39325.3959 BOND = 157.5075 ANGLE = 335.9487 DIHED = 487.3814 1-4 NB = 159.4288 1-4 EEL = -389.2263 VDWAALS = 4890.7859 EELEC = -44967.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3286.5071 VIRIAL = 2726.9262 VOLUME = 113943.7611 Density = 1.0318 Ewald error estimate: 0.2490E-04 ------------------------------------------------------------------------------ NSTEP = 30750 TIME(PS) = 81.500 TEMP(K) = 299.22 PRESS = 90.3 Etot = -32392.8451 EKtot = 6886.3391 EPtot = -39279.1842 BOND = 173.4097 ANGLE = 328.3084 DIHED = 478.5181 1-4 NB = 169.4320 1-4 EEL = -359.4628 VDWAALS = 4735.4850 EELEC = -44804.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3238.0274 VIRIAL = 3016.0850 VOLUME = 113812.0075 Density = 1.0330 Ewald error estimate: 0.7233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006558 0.07(Removed) NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 298.75 PRESS = -147.9 Etot = -32271.0214 EKtot = 6875.5535 EPtot = -39146.5749 BOND = 161.5272 ANGLE = 342.4763 DIHED = 479.3545 1-4 NB = 161.1603 1-4 EEL = -377.4948 VDWAALS = 4620.3755 EELEC = -44533.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3148.0643 VIRIAL = 3511.5510 VOLUME = 113836.2611 Density = 1.0328 Ewald error estimate: 0.3052E-03 ------------------------------------------------------------------------------ NSTEP = 31250 TIME(PS) = 82.500 TEMP(K) = 298.26 PRESS = 106.7 Etot = -32260.7730 EKtot = 6864.4377 EPtot = -39125.2107 BOND = 159.7796 ANGLE = 334.0110 DIHED = 478.5499 1-4 NB = 174.8013 1-4 EEL = -382.9398 VDWAALS = 4695.4195 EELEC = -44584.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.1388 VIRIAL = 2973.3081 VOLUME = 113623.5107 Density = 1.0347 Ewald error estimate: 0.1471E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 83.000 TEMP(K) = 301.40 PRESS = -105.9 Etot = -32309.4247 EKtot = 6936.6337 EPtot = -39246.0584 BOND = 164.0662 ANGLE = 340.0099 DIHED = 475.1267 1-4 NB = 178.4095 1-4 EEL = -357.0560 VDWAALS = 4732.7962 EELEC = -44779.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3303.2733 VIRIAL = 3563.0673 VOLUME = 113625.4352 Density = 1.0347 Ewald error estimate: 0.9140E-04 ------------------------------------------------------------------------------ NSTEP = 31750 TIME(PS) = 83.500 TEMP(K) = 295.09 PRESS = 181.8 Etot = -32365.3293 EKtot = 6791.3987 EPtot = -39156.7280 BOND = 149.0869 ANGLE = 363.8026 DIHED = 471.3076 1-4 NB = 170.6895 1-4 EEL = -371.6771 VDWAALS = 4733.4523 EELEC = -44673.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3163.5851 VIRIAL = 2717.5564 VOLUME = 113629.5066 Density = 1.0346 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008740 0.12(Removed) NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.61 PRESS = -121.2 Etot = -32414.6852 EKtot = 6826.3741 EPtot = -39241.0593 BOND = 161.9545 ANGLE = 328.3421 DIHED = 485.4230 1-4 NB = 164.6784 1-4 EEL = -342.3437 VDWAALS = 4698.3794 EELEC = -44737.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3181.6409 VIRIAL = 3478.6596 VOLUME = 113536.3770 Density = 1.0355 Ewald error estimate: 0.1183E-03 ------------------------------------------------------------------------------ NSTEP = 32250 TIME(PS) = 84.500 TEMP(K) = 297.52 PRESS = -108.6 Etot = -32498.2194 EKtot = 6847.3084 EPtot = -39345.5278 BOND = 139.4615 ANGLE = 388.0526 DIHED = 475.2090 1-4 NB = 171.6408 1-4 EEL = -375.9308 VDWAALS = 4685.4031 EELEC = -44829.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3230.1978 VIRIAL = 3496.4048 VOLUME = 113530.2295 Density = 1.0356 Ewald error estimate: 0.2660E-04 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 85.000 TEMP(K) = 296.61 PRESS = -104.6 Etot = -32456.5947 EKtot = 6826.3782 EPtot = -39282.9729 BOND = 156.4800 ANGLE = 327.6483 DIHED = 494.0966 1-4 NB = 166.7842 1-4 EEL = -378.5082 VDWAALS = 4738.7657 EELEC = -44788.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.3446 VIRIAL = 3448.9574 VOLUME = 113657.1923 Density = 1.0344 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ NSTEP = 32750 TIME(PS) = 85.500 TEMP(K) = 298.27 PRESS = -24.5 Etot = -32431.2261 EKtot = 6864.5941 EPtot = -39295.8203 BOND = 158.1516 ANGLE = 354.8320 DIHED = 490.6096 1-4 NB = 168.1612 1-4 EEL = -353.7884 VDWAALS = 4721.9723 EELEC = -44835.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.2442 VIRIAL = 3301.2051 VOLUME = 113527.7359 Density = 1.0356 Ewald error estimate: 0.1560E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003267 0.02(Removed) NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 301.37 PRESS = 104.0 Etot = -32346.9421 EKtot = 6935.9248 EPtot = -39282.8670 BOND = 156.2808 ANGLE = 331.8549 DIHED = 486.4430 1-4 NB = 168.7057 1-4 EEL = -372.6485 VDWAALS = 4855.2542 EELEC = -44908.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3251.9543 VIRIAL = 2996.9675 VOLUME = 113563.2972 Density = 1.0353 Ewald error estimate: 0.3965E-04 ------------------------------------------------------------------------------ NSTEP = 33250 TIME(PS) = 86.500 TEMP(K) = 299.27 PRESS = 193.4 Etot = -32333.9163 EKtot = 6887.6104 EPtot = -39221.5267 BOND = 151.2894 ANGLE = 354.8180 DIHED = 496.6834 1-4 NB = 171.6689 1-4 EEL = -378.5178 VDWAALS = 4762.9369 EELEC = -44780.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3300.5303 VIRIAL = 2825.6579 VOLUME = 113707.9097 Density = 1.0339 Ewald error estimate: 0.1243E-03 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 87.000 TEMP(K) = 299.84 PRESS = 202.0 Etot = -32257.4548 EKtot = 6900.7725 EPtot = -39158.2272 BOND = 139.1140 ANGLE = 319.4872 DIHED = 484.3147 1-4 NB = 172.6182 1-4 EEL = -346.1518 VDWAALS = 4751.2524 EELEC = -44678.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3242.8688 VIRIAL = 2746.2167 VOLUME = 113867.7329 Density = 1.0325 Ewald error estimate: 0.1078E-03 ------------------------------------------------------------------------------ NSTEP = 33750 TIME(PS) = 87.500 TEMP(K) = 300.24 PRESS = 254.8 Etot = -32210.8585 EKtot = 6909.9771 EPtot = -39120.8355 BOND = 170.3012 ANGLE = 333.4489 DIHED = 485.1532 1-4 NB = 167.0148 1-4 EEL = -393.0493 VDWAALS = 4791.8564 EELEC = -44675.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3221.3701 VIRIAL = 2595.0015 VOLUME = 113840.5538 Density = 1.0327 Ewald error estimate: 0.2500E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004570 0.03(Removed) NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 304.50 PRESS = 194.7 Etot = -32296.8607 EKtot = 7007.8830 EPtot = -39304.7438 BOND = 147.9168 ANGLE = 306.3773 DIHED = 478.2109 1-4 NB = 163.5960 1-4 EEL = -364.3711 VDWAALS = 4748.9593 EELEC = -44785.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3275.7354 VIRIAL = 2796.0899 VOLUME = 114070.6327 Density = 1.0306 Ewald error estimate: 0.1613E-03 ------------------------------------------------------------------------------ NSTEP = 34250 TIME(PS) = 88.500 TEMP(K) = 298.40 PRESS = 118.9 Etot = -32379.7988 EKtot = 6867.6723 EPtot = -39247.4712 BOND = 134.3429 ANGLE = 331.2403 DIHED = 482.6319 1-4 NB = 170.4353 1-4 EEL = -356.5050 VDWAALS = 4825.4602 EELEC = -44835.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3228.9115 VIRIAL = 2935.7221 VOLUME = 114201.2499 Density = 1.0295 Ewald error estimate: 0.1717E-03 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 89.000 TEMP(K) = 297.98 PRESS = 142.4 Etot = -32394.7740 EKtot = 6857.8141 EPtot = -39252.5881 BOND = 166.6794 ANGLE = 339.3974 DIHED = 484.9753 1-4 NB = 168.3131 1-4 EEL = -364.2195 VDWAALS = 4803.8443 EELEC = -44851.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3186.9835 VIRIAL = 2835.8057 VOLUME = 114228.8127 Density = 1.0292 Ewald error estimate: 0.1172E-03 ------------------------------------------------------------------------------ NSTEP = 34750 TIME(PS) = 89.500 TEMP(K) = 300.70 PRESS = 308.6 Etot = -32234.0468 EKtot = 6920.4623 EPtot = -39154.5090 BOND = 162.1777 ANGLE = 364.0543 DIHED = 474.5448 1-4 NB = 175.0029 1-4 EEL = -363.0102 VDWAALS = 4894.7415 EELEC = -44862.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3199.5630 VIRIAL = 2439.0553 VOLUME = 114130.4986 Density = 1.0301 Ewald error estimate: 0.6435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001625 0.00(Removed) NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 304.47 PRESS = -119.1 Etot = -32183.8254 EKtot = 7007.3254 EPtot = -39191.1508 BOND = 150.1204 ANGLE = 354.6487 DIHED = 493.0625 1-4 NB = 165.3674 1-4 EEL = -385.2817 VDWAALS = 4715.7524 EELEC = -44684.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3308.6811 VIRIAL = 3602.2605 VOLUME = 114196.2096 Density = 1.0295 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ NSTEP = 35250 TIME(PS) = 90.500 TEMP(K) = 298.53 PRESS = 54.9 Etot = -32160.9753 EKtot = 6870.6546 EPtot = -39031.6298 BOND = 160.2989 ANGLE = 345.2970 DIHED = 490.9411 1-4 NB = 174.9464 1-4 EEL = -384.1429 VDWAALS = 4619.1032 EELEC = -44438.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3270.5956 VIRIAL = 3135.3318 VOLUME = 114142.1239 Density = 1.0300 Ewald error estimate: 0.1505E-03 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 91.000 TEMP(K) = 304.02 PRESS = 137.8 Etot = -32222.0155 EKtot = 6996.8630 EPtot = -39218.8785 BOND = 142.7651 ANGLE = 333.7162 DIHED = 479.5661 1-4 NB = 166.5608 1-4 EEL = -376.1983 VDWAALS = 4761.9909 EELEC = -44727.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3220.4910 VIRIAL = 2881.0454 VOLUME = 114110.6562 Density = 1.0303 Ewald error estimate: 0.1595E-03 ------------------------------------------------------------------------------ NSTEP = 35750 TIME(PS) = 91.500 TEMP(K) = 305.12 PRESS = -396.7 Etot = -32243.0694 EKtot = 7022.1584 EPtot = -39265.2278 BOND = 148.7836 ANGLE = 329.2375 DIHED = 476.8334 1-4 NB = 168.7552 1-4 EEL = -374.5085 VDWAALS = 4633.2435 EELEC = -44647.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3271.0478 VIRIAL = 4248.1256 VOLUME = 114077.9143 Density = 1.0306 Ewald error estimate: 0.2303E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007028 0.08(Removed) NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 304.37 PRESS = 134.5 Etot = -32308.0950 EKtot = 7004.9259 EPtot = -39313.0209 BOND = 129.3013 ANGLE = 343.9553 DIHED = 467.9899 1-4 NB = 165.0968 1-4 EEL = -358.8298 VDWAALS = 4824.5991 EELEC = -44885.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3245.2200 VIRIAL = 2914.0340 VOLUME = 114051.0115 Density = 1.0308 Ewald error estimate: 0.7028E-04 ------------------------------------------------------------------------------ NSTEP = 36250 TIME(PS) = 92.500 TEMP(K) = 296.69 PRESS = 436.0 Etot = -32413.1906 EKtot = 6828.1732 EPtot = -39241.3638 BOND = 164.2556 ANGLE = 334.9299 DIHED = 477.6891 1-4 NB = 168.2938 1-4 EEL = -361.9686 VDWAALS = 4874.8762 EELEC = -44899.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3192.6724 VIRIAL = 2119.7339 VOLUME = 113975.0288 Density = 1.0315 Ewald error estimate: 0.1706E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 93.000 TEMP(K) = 302.12 PRESS = -383.4 Etot = -32401.7863 EKtot = 6953.1277 EPtot = -39354.9140 BOND = 142.7948 ANGLE = 312.7603 DIHED = 479.9088 1-4 NB = 173.1760 1-4 EEL = -367.5228 VDWAALS = 4680.2611 EELEC = -44776.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3274.1722 VIRIAL = 4219.6473 VOLUME = 114211.0418 Density = 1.0294 Ewald error estimate: 0.1121E-03 ------------------------------------------------------------------------------ NSTEP = 36750 TIME(PS) = 93.500 TEMP(K) = 296.91 PRESS = -100.2 Etot = -32317.5654 EKtot = 6833.2985 EPtot = -39150.8639 BOND = 174.3545 ANGLE = 344.6470 DIHED = 476.6488 1-4 NB = 162.0521 1-4 EEL = -363.5970 VDWAALS = 4698.6078 EELEC = -44643.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3252.8500 VIRIAL = 3500.1929 VOLUME = 114278.7055 Density = 1.0288 Ewald error estimate: 0.1703E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002244 0.01(Removed) NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 303.67 PRESS = 68.6 Etot = -32161.1063 EKtot = 6988.9620 EPtot = -39150.0683 BOND = 155.4725 ANGLE = 372.4313 DIHED = 463.0680 1-4 NB = 168.3285 1-4 EEL = -377.3752 VDWAALS = 4848.0753 EELEC = -44780.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3299.6595 VIRIAL = 3130.3410 VOLUME = 114317.2686 Density = 1.0284 Ewald error estimate: 0.7575E-04 ------------------------------------------------------------------------------ NSTEP = 37250 TIME(PS) = 94.500 TEMP(K) = 301.33 PRESS = 0.2 Etot = -32227.8103 EKtot = 6935.0380 EPtot = -39162.8484 BOND = 157.9173 ANGLE = 334.3370 DIHED = 469.8640 1-4 NB = 163.3164 1-4 EEL = -363.9002 VDWAALS = 4735.8331 EELEC = -44660.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3242.1304 VIRIAL = 3241.7502 VOLUME = 114228.1102 Density = 1.0292 Ewald error estimate: 0.2326E-03 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 95.000 TEMP(K) = 299.76 PRESS = -21.5 Etot = -32243.1642 EKtot = 6898.8268 EPtot = -39141.9911 BOND = 151.9945 ANGLE = 351.7967 DIHED = 488.1791 1-4 NB = 169.1608 1-4 EEL = -390.5573 VDWAALS = 4697.1335 EELEC = -44609.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3180.7811 VIRIAL = 3233.9434 VOLUME = 114272.6820 Density = 1.0288 Ewald error estimate: 0.7800E-04 ------------------------------------------------------------------------------ NSTEP = 37750 TIME(PS) = 95.500 TEMP(K) = 302.56 PRESS = -189.0 Etot = -32195.9390 EKtot = 6963.2985 EPtot = -39159.2375 BOND = 143.7150 ANGLE = 330.1803 DIHED = 483.6278 1-4 NB = 163.0912 1-4 EEL = -379.3567 VDWAALS = 4626.9731 EELEC = -44527.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3243.0872 VIRIAL = 3708.9561 VOLUME = 114184.8381 Density = 1.0296 Ewald error estimate: 0.2141E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003619 0.02(Removed) NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 302.20 PRESS = 71.0 Etot = -32088.0203 EKtot = 6954.9532 EPtot = -39042.9736 BOND = 151.8928 ANGLE = 348.9706 DIHED = 490.7107 1-4 NB = 165.3876 1-4 EEL = -354.0901 VDWAALS = 4630.2682 EELEC = -44476.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3219.7328 VIRIAL = 3044.7043 VOLUME = 114125.3417 Density = 1.0302 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ NSTEP = 38250 TIME(PS) = 96.500 TEMP(K) = 302.72 PRESS = -85.9 Etot = -32098.2795 EKtot = 6966.9116 EPtot = -39065.1911 BOND = 159.8103 ANGLE = 311.1862 DIHED = 467.7153 1-4 NB = 168.4709 1-4 EEL = -366.4658 VDWAALS = 4587.8651 EELEC = -44393.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3188.3763 VIRIAL = 3399.8479 VOLUME = 113978.9785 Density = 1.0315 Ewald error estimate: 0.1929E-03 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 97.000 TEMP(K) = 308.89 PRESS = -169.6 Etot = -32061.1797 EKtot = 7108.9819 EPtot = -39170.1617 BOND = 162.6979 ANGLE = 340.8561 DIHED = 474.7400 1-4 NB = 167.4416 1-4 EEL = -377.9686 VDWAALS = 4713.9631 EELEC = -44651.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3310.4041 VIRIAL = 3727.4407 VOLUME = 113888.9707 Density = 1.0323 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ NSTEP = 38750 TIME(PS) = 97.500 TEMP(K) = 300.88 PRESS = 318.6 Etot = -32077.7254 EKtot = 6924.6113 EPtot = -39002.3366 BOND = 174.5861 ANGLE = 363.0564 DIHED = 478.6082 1-4 NB = 162.5853 1-4 EEL = -395.0585 VDWAALS = 4827.9130 EELEC = -44614.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3216.1603 VIRIAL = 2431.8036 VOLUME = 114031.8230 Density = 1.0310 Ewald error estimate: 0.1949E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006148 0.06(Removed) NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 298.78 PRESS = -18.5 Etot = -32243.9581 EKtot = 6876.4285 EPtot = -39120.3866 BOND = 170.0622 ANGLE = 327.8681 DIHED = 472.2462 1-4 NB = 155.9829 1-4 EEL = -370.2822 VDWAALS = 4722.2264 EELEC = -44598.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3179.0180 VIRIAL = 3224.6761 VOLUME = 114055.9972 Density = 1.0308 Ewald error estimate: 0.1269E-03 ------------------------------------------------------------------------------ NSTEP = 39250 TIME(PS) = 98.500 TEMP(K) = 299.90 PRESS = -96.9 Etot = -32252.9470 EKtot = 6902.1873 EPtot = -39155.1343 BOND = 172.6097 ANGLE = 342.8276 DIHED = 482.2516 1-4 NB = 161.2132 1-4 EEL = -384.2390 VDWAALS = 4658.6921 EELEC = -44588.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3259.6788 VIRIAL = 3497.9176 VOLUME = 113916.4754 Density = 1.0320 Ewald error estimate: 0.3489E-05 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 99.000 TEMP(K) = 299.49 PRESS = 27.4 Etot = -32268.6822 EKtot = 6892.6151 EPtot = -39161.2974 BOND = 139.9873 ANGLE = 333.5597 DIHED = 482.4169 1-4 NB = 168.7098 1-4 EEL = -361.3143 VDWAALS = 4743.3998 EELEC = -44668.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3162.5686 VIRIAL = 3095.2043 VOLUME = 113768.8336 Density = 1.0334 Ewald error estimate: 0.5296E-04 ------------------------------------------------------------------------------ NSTEP = 39750 TIME(PS) = 99.500 TEMP(K) = 300.71 PRESS = -172.2 Etot = -32142.4526 EKtot = 6920.7315 EPtot = -39063.1841 BOND = 173.4624 ANGLE = 371.2916 DIHED = 474.1093 1-4 NB = 167.4560 1-4 EEL = -352.4688 VDWAALS = 4616.7141 EELEC = -44513.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3234.9989 VIRIAL = 3657.3312 VOLUME = 113609.4214 Density = 1.0348 Ewald error estimate: 0.2220E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007561 0.09(Removed) NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 303.66 PRESS = -121.5 Etot = -32255.8041 EKtot = 6988.6599 EPtot = -39244.4640 BOND = 159.4142 ANGLE = 340.1019 DIHED = 483.1234 1-4 NB = 174.5080 1-4 EEL = -378.4590 VDWAALS = 4635.8581 EELEC = -44659.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3313.3754 VIRIAL = 3611.6800 VOLUME = 113670.7855 Density = 1.0343 Ewald error estimate: 0.1368E-03 ------------------------------------------------------------------------------ NSTEP = 40250 TIME(PS) = 100.500 TEMP(K) = 300.97 PRESS = 38.6 Etot = -32204.9936 EKtot = 6926.8021 EPtot = -39131.7956 BOND = 144.6577 ANGLE = 337.9870 DIHED = 456.2345 1-4 NB = 176.5389 1-4 EEL = -356.0039 VDWAALS = 4682.2830 EELEC = -44573.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3224.2669 VIRIAL = 3129.4720 VOLUME = 113635.2293 Density = 1.0346 Ewald error estimate: 0.9652E-04 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 101.000 TEMP(K) = 302.95 PRESS = -37.1 Etot = -32317.3317 EKtot = 6972.3345 EPtot = -39289.6661 BOND = 147.7791 ANGLE = 341.1514 DIHED = 467.4746 1-4 NB = 162.9223 1-4 EEL = -380.8303 VDWAALS = 4748.2301 EELEC = -44776.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3245.7260 VIRIAL = 3336.8506 VOLUME = 113708.3535 Density = 1.0339 Ewald error estimate: 0.2845E-03 ------------------------------------------------------------------------------ NSTEP = 40750 TIME(PS) = 101.500 TEMP(K) = 301.82 PRESS = -436.4 Etot = -32298.7277 EKtot = 6946.1999 EPtot = -39244.9276 BOND = 156.4339 ANGLE = 338.5920 DIHED = 478.5054 1-4 NB = 171.4698 1-4 EEL = -360.8786 VDWAALS = 4626.8556 EELEC = -44655.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3304.2293 VIRIAL = 4375.3617 VOLUME = 113689.9237 Density = 1.0341 Ewald error estimate: 0.9035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008354 0.11(Removed) NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 299.77 PRESS = -401.6 Etot = -32503.1199 EKtot = 6899.1699 EPtot = -39402.2899 BOND = 150.1197 ANGLE = 350.3856 DIHED = 470.7784 1-4 NB = 170.8729 1-4 EEL = -371.1594 VDWAALS = 4646.8233 EELEC = -44820.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3176.8641 VIRIAL = 4162.0155 VOLUME = 113605.3735 Density = 1.0349 Ewald error estimate: 0.7414E-04 ------------------------------------------------------------------------------ NSTEP = 41250 TIME(PS) = 102.500 TEMP(K) = 298.66 PRESS = -154.2 Etot = -32437.9017 EKtot = 6873.5300 EPtot = -39311.4317 BOND = 162.3808 ANGLE = 335.4850 DIHED = 486.9593 1-4 NB = 158.2120 1-4 EEL = -365.3473 VDWAALS = 4712.8710 EELEC = -44801.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.9972 VIRIAL = 3614.0714 VOLUME = 113563.7976 Density = 1.0352 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 103.000 TEMP(K) = 301.77 PRESS = -270.3 Etot = -32322.5080 EKtot = 6945.2157 EPtot = -39267.7238 BOND = 158.2687 ANGLE = 316.7888 DIHED = 479.5062 1-4 NB = 170.1848 1-4 EEL = -351.3350 VDWAALS = 4603.3034 EELEC = -44644.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3261.1063 VIRIAL = 3924.6808 VOLUME = 113706.6501 Density = 1.0339 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ NSTEP = 41750 TIME(PS) = 103.500 TEMP(K) = 303.42 PRESS = 426.3 Etot = -32188.6925 EKtot = 6983.1881 EPtot = -39171.8806 BOND = 147.5180 ANGLE = 342.5942 DIHED = 471.5205 1-4 NB = 169.6560 1-4 EEL = -366.4801 VDWAALS = 4816.9584 EELEC = -44753.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3285.4966 VIRIAL = 2238.4060 VOLUME = 113753.9826 Density = 1.0335 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004639 0.03(Removed) NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 301.04 PRESS = -75.0 Etot = -32183.9707 EKtot = 6928.2500 EPtot = -39112.2207 BOND = 178.3628 ANGLE = 342.1775 DIHED = 466.3713 1-4 NB = 159.2212 1-4 EEL = -381.5114 VDWAALS = 4666.8960 EELEC = -44543.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3184.1794 VIRIAL = 3368.6167 VOLUME = 113858.5845 Density = 1.0326 Ewald error estimate: 0.1562E-03 ------------------------------------------------------------------------------ NSTEP = 42250 TIME(PS) = 104.500 TEMP(K) = 300.20 PRESS = -91.2 Etot = -32252.7670 EKtot = 6908.9465 EPtot = -39161.7135 BOND = 171.2726 ANGLE = 347.7687 DIHED = 462.3805 1-4 NB = 168.5829 1-4 EEL = -358.2655 VDWAALS = 4663.8138 EELEC = -44617.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3208.7960 VIRIAL = 3433.2969 VOLUME = 113972.2641 Density = 1.0315 Ewald error estimate: 0.1585E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 105.000 TEMP(K) = 298.22 PRESS = 371.5 Etot = -32374.9227 EKtot = 6863.3254 EPtot = -39238.2481 BOND = 164.2739 ANGLE = 350.2814 DIHED = 482.3741 1-4 NB = 173.7072 1-4 EEL = -366.9127 VDWAALS = 4961.4250 EELEC = -45003.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3205.8207 VIRIAL = 2291.4616 VOLUME = 113993.8568 Density = 1.0313 Ewald error estimate: 0.1452E-03 ------------------------------------------------------------------------------ NSTEP = 42750 TIME(PS) = 105.500 TEMP(K) = 301.89 PRESS = -5.5 Etot = -32275.5284 EKtot = 6947.7966 EPtot = -39223.3250 BOND = 148.9188 ANGLE = 328.6863 DIHED = 467.1699 1-4 NB = 167.0094 1-4 EEL = -341.6348 VDWAALS = 4746.1825 EELEC = -44739.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3266.4988 VIRIAL = 3280.0612 VOLUME = 114142.2887 Density = 1.0300 Ewald error estimate: 0.3413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003455 0.02(Removed) NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 301.74 PRESS = -405.0 Etot = -32324.4724 EKtot = 6944.3805 EPtot = -39268.8529 BOND = 163.5036 ANGLE = 328.5176 DIHED = 473.4322 1-4 NB = 167.9825 1-4 EEL = -377.8222 VDWAALS = 4675.5134 EELEC = -44699.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3241.3798 VIRIAL = 4239.7601 VOLUME = 114173.1854 Density = 1.0297 Ewald error estimate: 0.1452E-03 ------------------------------------------------------------------------------ NSTEP = 43250 TIME(PS) = 106.500 TEMP(K) = 301.68 PRESS = -17.7 Etot = -32241.0169 EKtot = 6943.1146 EPtot = -39184.1315 BOND = 138.5735 ANGLE = 329.1156 DIHED = 471.9793 1-4 NB = 167.4045 1-4 EEL = -352.5506 VDWAALS = 4671.9282 EELEC = -44610.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3235.9782 VIRIAL = 3279.5026 VOLUME = 114186.3876 Density = 1.0296 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 107.000 TEMP(K) = 309.44 PRESS = 36.0 Etot = -32218.6386 EKtot = 7121.7513 EPtot = -39340.3900 BOND = 156.6199 ANGLE = 318.9027 DIHED = 472.9089 1-4 NB = 170.9682 1-4 EEL = -357.1438 VDWAALS = 4817.7044 EELEC = -44920.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3292.9107 VIRIAL = 3204.1525 VOLUME = 114138.1336 Density = 1.0300 Ewald error estimate: 0.9062E-04 ------------------------------------------------------------------------------ NSTEP = 43750 TIME(PS) = 107.500 TEMP(K) = 296.48 PRESS = -126.2 Etot = -32254.4715 EKtot = 6823.3471 EPtot = -39077.8186 BOND = 157.4393 ANGLE = 348.4206 DIHED = 492.0207 1-4 NB = 169.6164 1-4 EEL = -379.7791 VDWAALS = 4669.1329 EELEC = -44534.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3137.1344 VIRIAL = 3447.8996 VOLUME = 114021.0055 Density = 1.0311 Ewald error estimate: 0.4167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006844 0.07(Removed) NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 304.36 PRESS = -232.9 Etot = -32197.3849 EKtot = 7004.7139 EPtot = -39202.0988 BOND = 146.4005 ANGLE = 335.2896 DIHED = 466.1120 1-4 NB = 172.1919 1-4 EEL = -359.4707 VDWAALS = 4656.6696 EELEC = -44619.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3278.1771 VIRIAL = 3852.1119 VOLUME = 114125.7619 Density = 1.0301 Ewald error estimate: 0.1151E-03 ------------------------------------------------------------------------------ NSTEP = 44250 TIME(PS) = 108.500 TEMP(K) = 300.29 PRESS = 25.5 Etot = -32183.1686 EKtot = 6911.1665 EPtot = -39094.3351 BOND = 171.1084 ANGLE = 346.3326 DIHED = 478.9900 1-4 NB = 164.7226 1-4 EEL = -368.0651 VDWAALS = 4783.6094 EELEC = -44671.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3215.2305 VIRIAL = 3152.3738 VOLUME = 114247.9707 Density = 1.0290 Ewald error estimate: 0.2009E-03 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 109.000 TEMP(K) = 302.22 PRESS = -329.5 Etot = -32099.2444 EKtot = 6955.3759 EPtot = -39054.6203 BOND = 163.6056 ANGLE = 335.1163 DIHED = 482.0980 1-4 NB = 165.2545 1-4 EEL = -379.7811 VDWAALS = 4643.2984 EELEC = -44464.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3284.5945 VIRIAL = 4096.9538 VOLUME = 114170.3551 Density = 1.0297 Ewald error estimate: 0.8530E-05 ------------------------------------------------------------------------------ NSTEP = 44750 TIME(PS) = 109.500 TEMP(K) = 298.91 PRESS = -246.3 Etot = -32147.2454 EKtot = 6879.3560 EPtot = -39026.6014 BOND = 157.6791 ANGLE = 318.9341 DIHED = 475.1917 1-4 NB = 176.7657 1-4 EEL = -358.9264 VDWAALS = 4610.8077 EELEC = -44407.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3198.7634 VIRIAL = 3806.1911 VOLUME = 114225.5966 Density = 1.0292 Ewald error estimate: 0.2246E-03 ------------------------------------------------------