------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/24/2004 at 21:21:53 File Assignments: | MDIN: polyAT_wat_md2.in | MDOUT: polyAT_wat_md2.out |INPCRD: polyAT_wat_md1.rst | PARM: polyAT_wat.prmtop |RESTRT: polyAT_wat_md2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: polyAT_wat_md2.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: polyA-polyT 10-mer: 100ps 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 = 50000, dt = 0.002, ntpr = 100, ntwx = 100, ntwr = 1000 &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 = 21.666 | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 17:07:52 NATOM = 9560 NTYPES = 17 NBONH = 9138 MBONA = 452 NTHETH = 554 MTHETA = 694 NPHIH = 1077 MPHIA = 1238 NHPARM = 0 NPARM = 0 NNB = 15434 NRES = 3006 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 738945 | Hollerith 60368 | Integer 529599 | Max Pairs 1376640 | Max Rstack 379034 | Max Istack 47800 | Total 16602 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 = 100, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 100, 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 = 50000, 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 = 53.071 Box Y = 53.071 Box Z = 53.071 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 54 NFFT2 = 54 NFFT3 = 54 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: 2968 | Atom division among processors: | 0 2390 4781 7172 9560 | Running AMBER/MPI version on 4 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 = 795441 | TOTAL SIZE OF NONBOND LIST = 2957081 NSTEP = 100 TIME(PS) = 20.200 TEMP(K) = 297.38 PRESS = -1014.0 Etot = -26761.2854 EKtot = 5773.2894 EPtot = -32534.5748 BOND = 151.9886 ANGLE = 298.3250 DIHED = 454.8325 1-4 NB = 164.5751 1-4 EEL = -326.9352 VDWAALS = 3766.2750 EELEC = -37043.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2628.0546 VIRIAL = 5136.0191 VOLUME = 114558.0286 Density = 0.8685 Ewald error estimate: 0.3172E-04 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 20.400 TEMP(K) = 298.77 PRESS = -726.4 Etot = -26723.5632 EKtot = 5800.2684 EPtot = -32523.8317 BOND = 143.7159 ANGLE = 340.8928 DIHED = 455.0787 1-4 NB = 169.6769 1-4 EEL = -369.8445 VDWAALS = 3848.5548 EELEC = -37111.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.3275 VIRIAL = 4498.2622 VOLUME = 114182.7601 Density = 0.8714 Ewald error estimate: 0.6098E-04 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 20.600 TEMP(K) = 296.90 PRESS = -815.9 Etot = -26708.3257 EKtot = 5763.9099 EPtot = -32472.2356 BOND = 158.9908 ANGLE = 334.3844 DIHED = 451.0325 1-4 NB = 163.5845 1-4 EEL = -347.3064 VDWAALS = 3726.8149 EELEC = -36959.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2643.6080 VIRIAL = 4648.2834 VOLUME = 113792.3774 Density = 0.8744 Ewald error estimate: 0.1471E-03 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 20.800 TEMP(K) = 298.38 PRESS = -711.0 Etot = -26703.9003 EKtot = 5792.7839 EPtot = -32496.6842 BOND = 157.2342 ANGLE = 334.9905 DIHED = 465.3029 1-4 NB = 163.7354 1-4 EEL = -338.1361 VDWAALS = 3721.7365 EELEC = -37001.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2662.1365 VIRIAL = 4403.1332 VOLUME = 113414.0884 Density = 0.8773 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 21.000 TEMP(K) = 294.57 PRESS = -869.4 Etot = -26797.7657 EKtot = 5718.6968 EPtot = -32516.4625 BOND = 155.0567 ANGLE = 318.4855 DIHED = 456.1556 1-4 NB = 167.0339 1-4 EEL = -366.3398 VDWAALS = 3675.5243 EELEC = -36922.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2621.9387 VIRIAL = 4741.1742 VOLUME = 112899.1254 Density = 0.8813 Ewald error estimate: 0.4058E-04 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 21.200 TEMP(K) = 297.97 PRESS = -653.3 Etot = -26759.7463 EKtot = 5784.7297 EPtot = -32544.4759 BOND = 142.5916 ANGLE = 346.2843 DIHED = 458.0508 1-4 NB = 161.7535 1-4 EEL = -325.5399 VDWAALS = 3683.6956 EELEC = -37011.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2685.3669 VIRIAL = 4271.3877 VOLUME = 112446.3177 Density = 0.8848 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 21.400 TEMP(K) = 300.80 PRESS = -588.8 Etot = -26767.7277 EKtot = 5839.6873 EPtot = -32607.4150 BOND = 135.4827 ANGLE = 341.8148 DIHED = 458.1901 1-4 NB = 171.0576 1-4 EEL = -349.7591 VDWAALS = 3764.4734 EELEC = -37128.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.2424 VIRIAL = 4076.0680 VOLUME = 111989.6963 Density = 0.8884 Ewald error estimate: 0.1905E-03 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 21.600 TEMP(K) = 301.14 PRESS = -946.8 Etot = -26846.8103 EKtot = 5846.2196 EPtot = -32693.0299 BOND = 152.9648 ANGLE = 333.0711 DIHED = 463.1666 1-4 NB = 175.4461 1-4 EEL = -329.7524 VDWAALS = 3739.1679 EELEC = -37227.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2699.5278 VIRIAL = 4982.0617 VOLUME = 111659.8717 Density = 0.8911 Ewald error estimate: 0.7067E-05 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 21.800 TEMP(K) = 302.36 PRESS = -569.2 Etot = -26878.1358 EKtot = 5870.0130 EPtot = -32748.1488 BOND = 152.1804 ANGLE = 319.1314 DIHED = 459.9319 1-4 NB = 164.2812 1-4 EEL = -338.2701 VDWAALS = 3788.3114 EELEC = -37293.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2773.9774 VIRIAL = 4141.2916 VOLUME = 111258.1105 Density = 0.8943 Ewald error estimate: 0.1065E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003221 0.02(Removed) NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 300.64 PRESS = -1082.6 Etot = -26899.9968 EKtot = 5836.5736 EPtot = -32736.5704 BOND = 160.6827 ANGLE = 318.6654 DIHED = 471.5860 1-4 NB = 166.4611 1-4 EEL = -325.1280 VDWAALS = 3560.2236 EELEC = -37089.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2773.1727 VIRIAL = 5366.0904 VOLUME = 110926.5502 Density = 0.8970 Ewald error estimate: 0.2084E-03 ------------------------------------------------------------------------------ NSTEP = 1100 TIME(PS) = 22.200 TEMP(K) = 302.11 PRESS = -855.2 Etot = -26907.9573 EKtot = 5865.0853 EPtot = -32773.0425 BOND = 153.5081 ANGLE = 324.0578 DIHED = 471.5091 1-4 NB = 165.7079 1-4 EEL = -346.7317 VDWAALS = 3657.9213 EELEC = -37199.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.1859 VIRIAL = 4756.7282 VOLUME = 110615.6966 Density = 0.8995 Ewald error estimate: 0.5944E-04 ------------------------------------------------------------------------------ NSTEP = 1200 TIME(PS) = 22.400 TEMP(K) = 306.80 PRESS = -352.5 Etot = -26871.6676 EKtot = 5956.1267 EPtot = -32827.7944 BOND = 151.1794 ANGLE = 322.8209 DIHED = 460.6913 1-4 NB = 165.2854 1-4 EEL = -341.6377 VDWAALS = 3863.4426 EELEC = -37449.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2747.8195 VIRIAL = 3586.9578 VOLUME = 110261.3935 Density = 0.9024 Ewald error estimate: 0.3187E-03 ------------------------------------------------------------------------------ NSTEP = 1300 TIME(PS) = 22.600 TEMP(K) = 297.47 PRESS = -367.7 Etot = -26862.1802 EKtot = 5775.0933 EPtot = -32637.2735 BOND = 154.3538 ANGLE = 354.7232 DIHED = 460.7153 1-4 NB = 175.8516 1-4 EEL = -369.9373 VDWAALS = 3764.1603 EELEC = -37177.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2666.5914 VIRIAL = 3539.5741 VOLUME = 109954.6615 Density = 0.9049 Ewald error estimate: 0.1206E-03 ------------------------------------------------------------------------------ NSTEP = 1400 TIME(PS) = 22.800 TEMP(K) = 301.36 PRESS = -230.2 Etot = -26839.6081 EKtot = 5850.5160 EPtot = -32690.1241 BOND = 144.7756 ANGLE = 322.9876 DIHED = 473.4016 1-4 NB = 169.1397 1-4 EEL = -362.7857 VDWAALS = 3787.6405 EELEC = -37225.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.5711 VIRIAL = 3220.1829 VOLUME = 109764.5577 Density = 0.9065 Ewald error estimate: 0.9048E-04 ------------------------------------------------------------------------------ NSTEP = 1500 TIME(PS) = 23.000 TEMP(K) = 302.27 PRESS = -750.2 Etot = -26849.1309 EKtot = 5868.1642 EPtot = -32717.2951 BOND = 121.2542 ANGLE = 317.8045 DIHED = 472.8027 1-4 NB = 176.1600 1-4 EEL = -312.5525 VDWAALS = 3667.8054 EELEC = -37160.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.6184 VIRIAL = 4480.5122 VOLUME = 109457.6595 Density = 0.9090 Ewald error estimate: 0.6283E-04 ------------------------------------------------------------------------------ NSTEP = 1600 TIME(PS) = 23.200 TEMP(K) = 306.87 PRESS = -469.1 Etot = -26761.3596 EKtot = 5957.5415 EPtot = -32718.9011 BOND = 163.1947 ANGLE = 331.7481 DIHED = 461.0670 1-4 NB = 164.5842 1-4 EEL = -343.2634 VDWAALS = 3841.2337 EELEC = -37337.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2807.1784 VIRIAL = 3913.2313 VOLUME = 109192.1186 Density = 0.9112 Ewald error estimate: 0.9669E-04 ------------------------------------------------------------------------------ NSTEP = 1700 TIME(PS) = 23.400 TEMP(K) = 299.41 PRESS = -270.4 Etot = -26828.0696 EKtot = 5812.7895 EPtot = -32640.8591 BOND = 132.6961 ANGLE = 364.3624 DIHED = 482.9903 1-4 NB = 167.8080 1-4 EEL = -361.5640 VDWAALS = 3780.5637 EELEC = -37207.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2733.9509 VIRIAL = 3370.1457 VOLUME = 108955.2785 Density = 0.9132 Ewald error estimate: 0.3096E-04 ------------------------------------------------------------------------------ NSTEP = 1800 TIME(PS) = 23.600 TEMP(K) = 302.64 PRESS = -351.3 Etot = -26799.5982 EKtot = 5875.3351 EPtot = -32674.9333 BOND = 154.4703 ANGLE = 354.1883 DIHED = 463.4610 1-4 NB = 172.6682 1-4 EEL = -337.5916 VDWAALS = 3879.5605 EELEC = -37361.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2729.6024 VIRIAL = 3554.4800 VOLUME = 108739.6550 Density = 0.9150 Ewald error estimate: 0.6743E-04 ------------------------------------------------------------------------------ NSTEP = 1900 TIME(PS) = 23.800 TEMP(K) = 306.24 PRESS = -523.9 Etot = -26827.5417 EKtot = 5945.3392 EPtot = -32772.8809 BOND = 137.9414 ANGLE = 316.6616 DIHED = 466.7935 1-4 NB = 164.0537 1-4 EEL = -360.2790 VDWAALS = 3781.0841 EELEC = -37279.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2702.2247 VIRIAL = 3930.1118 VOLUME = 108553.7369 Density = 0.9166 Ewald error estimate: 0.8173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008077 0.10(Removed) NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 302.24 PRESS = -181.7 Etot = -26841.5071 EKtot = 5867.6938 EPtot = -32709.2010 BOND = 138.6776 ANGLE = 318.9608 DIHED = 484.9195 1-4 NB = 172.9153 1-4 EEL = -344.8317 VDWAALS = 3785.3768 EELEC = -37265.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.3606 VIRIAL = 3143.4535 VOLUME = 108338.1712 Density = 0.9184 Ewald error estimate: 0.1794E-03 ------------------------------------------------------------------------------ NSTEP = 2100 TIME(PS) = 24.200 TEMP(K) = 300.98 PRESS = -773.9 Etot = -26977.9251 EKtot = 5843.1672 EPtot = -32821.0923 BOND = 166.2089 ANGLE = 324.2200 DIHED = 471.4396 1-4 NB = 167.1044 1-4 EEL = -363.3981 VDWAALS = 3666.5339 EELEC = -37253.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2704.6688 VIRIAL = 4510.5931 VOLUME = 108074.6159 Density = 0.9206 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ NSTEP = 2200 TIME(PS) = 24.400 TEMP(K) = 301.61 PRESS = -1110.4 Etot = -27004.3267 EKtot = 5855.3323 EPtot = -32859.6590 BOND = 158.2797 ANGLE = 326.4869 DIHED = 465.8866 1-4 NB = 173.4207 1-4 EEL = -357.9544 VDWAALS = 3614.2181 EELEC = -37239.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2742.7924 VIRIAL = 5324.0240 VOLUME = 107664.9268 Density = 0.9241 Ewald error estimate: 0.1611E-03 ------------------------------------------------------------------------------ NSTEP = 2300 TIME(PS) = 24.600 TEMP(K) = 299.07 PRESS = -780.8 Etot = -26978.5581 EKtot = 5806.0861 EPtot = -32784.6442 BOND = 167.0958 ANGLE = 338.1439 DIHED = 472.1048 1-4 NB = 165.3758 1-4 EEL = -376.6367 VDWAALS = 3714.7205 EELEC = -37265.4483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2662.2144 VIRIAL = 4471.3942 VOLUME = 107309.1156 Density = 0.9272 Ewald error estimate: 0.3057E-05 ------------------------------------------------------------------------------ NSTEP = 2400 TIME(PS) = 24.800 TEMP(K) = 302.24 PRESS = -385.5 Etot = -27056.4309 EKtot = 5867.7102 EPtot = -32924.1410 BOND = 155.8403 ANGLE = 315.8702 DIHED = 460.6679 1-4 NB = 177.5477 1-4 EEL = -361.5015 VDWAALS = 3870.3690 EELEC = -37542.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2712.8808 VIRIAL = 3604.0970 VOLUME = 107086.1890 Density = 0.9291 Ewald error estimate: 0.1647E-03 ------------------------------------------------------------------------------ NSTEP = 2500 TIME(PS) = 25.000 TEMP(K) = 300.40 PRESS = -866.4 Etot = -27067.3403 EKtot = 5831.8959 EPtot = -32899.2362 BOND = 139.0954 ANGLE = 346.7852 DIHED = 454.9032 1-4 NB = 169.9022 1-4 EEL = -347.0794 VDWAALS = 3655.9863 EELEC = -37318.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2719.2857 VIRIAL = 4717.0532 VOLUME = 106791.4844 Density = 0.9317 Ewald error estimate: 0.1193E-03 ------------------------------------------------------------------------------ NSTEP = 2600 TIME(PS) = 25.200 TEMP(K) = 301.27 PRESS = -779.4 Etot = -27124.2881 EKtot = 5848.8637 EPtot = -32973.1517 BOND = 155.7901 ANGLE = 312.2512 DIHED = 460.6395 1-4 NB = 167.3723 1-4 EEL = -346.4032 VDWAALS = 3624.3948 EELEC = -37347.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2731.3928 VIRIAL = 4522.4787 VOLUME = 106435.4017 Density = 0.9348 Ewald error estimate: 0.9773E-04 ------------------------------------------------------------------------------ NSTEP = 2700 TIME(PS) = 25.400 TEMP(K) = 306.26 PRESS = -856.8 Etot = -27111.4816 EKtot = 5945.6940 EPtot = -33057.1755 BOND = 137.9117 ANGLE = 352.8359 DIHED = 469.3010 1-4 NB = 163.8967 1-4 EEL = -363.7514 VDWAALS = 3723.5653 EELEC = -37540.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2774.8671 VIRIAL = 4736.4759 VOLUME = 106033.4544 Density = 0.9384 Ewald error estimate: 0.1264E-03 ------------------------------------------------------------------------------ NSTEP = 2800 TIME(PS) = 25.600 TEMP(K) = 296.25 PRESS = -753.4 Etot = -27115.6978 EKtot = 5751.4503 EPtot = -32867.1481 BOND = 155.3488 ANGLE = 345.8984 DIHED = 472.0487 1-4 NB = 165.8510 1-4 EEL = -343.5905 VDWAALS = 3663.4142 EELEC = -37326.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.0194 VIRIAL = 4378.4693 VOLUME = 105701.2130 Density = 0.9413 Ewald error estimate: 0.1646E-03 ------------------------------------------------------------------------------ NSTEP = 2900 TIME(PS) = 25.800 TEMP(K) = 298.84 PRESS = -412.5 Etot = -27059.3972 EKtot = 5801.6674 EPtot = -32861.0646 BOND = 145.9399 ANGLE = 342.0543 DIHED = 475.1361 1-4 NB = 171.4781 1-4 EEL = -344.9445 VDWAALS = 3715.3751 EELEC = -37366.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2699.5355 VIRIAL = 3638.0396 VOLUME = 105365.4517 Density = 0.9443 Ewald error estimate: 0.2832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005690 0.05(Removed) NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 298.91 PRESS = -207.8 Etot = -27067.6414 EKtot = 5803.0394 EPtot = -32870.6808 BOND = 149.7439 ANGLE = 316.6807 DIHED = 469.5071 1-4 NB = 168.7075 1-4 EEL = -336.2607 VDWAALS = 3859.3881 EELEC = -37498.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2654.0876 VIRIAL = 3125.8079 VOLUME = 105114.6800 Density = 0.9466 Ewald error estimate: 0.1306E-03 ------------------------------------------------------------------------------ NSTEP = 3100 TIME(PS) = 26.200 TEMP(K) = 303.96 PRESS = -329.6 Etot = -27049.4990 EKtot = 5901.0187 EPtot = -32950.5177 BOND = 157.5110 ANGLE = 343.8592 DIHED = 460.2987 1-4 NB = 165.4443 1-4 EEL = -361.9259 VDWAALS = 3851.7669 EELEC = -37567.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2741.3273 VIRIAL = 3488.2825 VOLUME = 104956.5985 Density = 0.9480 Ewald error estimate: 0.6242E-04 ------------------------------------------------------------------------------ NSTEP = 3200 TIME(PS) = 26.400 TEMP(K) = 296.27 PRESS = -401.8 Etot = -27027.6695 EKtot = 5751.7763 EPtot = -32779.4458 BOND = 170.8765 ANGLE = 332.2988 DIHED = 466.7530 1-4 NB = 168.9254 1-4 EEL = -348.8586 VDWAALS = 3697.9992 EELEC = -37267.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2679.0087 VIRIAL = 3586.6984 VOLUME = 104623.9516 Density = 0.9510 Ewald error estimate: 0.1338E-03 ------------------------------------------------------------------------------ NSTEP = 3300 TIME(PS) = 26.600 TEMP(K) = 299.76 PRESS = -560.9 Etot = -27045.6196 EKtot = 5819.5711 EPtot = -32865.1907 BOND = 153.1941 ANGLE = 362.1009 DIHED = 448.4464 1-4 NB = 170.1400 1-4 EEL = -359.4872 VDWAALS = 3783.0600 EELEC = -37422.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2748.1080 VIRIAL = 4013.3905 VOLUME = 104468.8459 Density = 0.9524 Ewald error estimate: 0.5890E-04 ------------------------------------------------------------------------------ NSTEP = 3400 TIME(PS) = 26.800 TEMP(K) = 299.50 PRESS = -403.6 Etot = -27133.2557 EKtot = 5814.4124 EPtot = -32947.6681 BOND = 159.1358 ANGLE = 338.3604 DIHED = 456.4933 1-4 NB = 166.8778 1-4 EEL = -364.7978 VDWAALS = 3805.3102 EELEC = -37509.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.4941 VIRIAL = 3581.0399 VOLUME = 104257.7620 Density = 0.9543 Ewald error estimate: 0.1364E-03 ------------------------------------------------------------------------------ NSTEP = 3500 TIME(PS) = 27.000 TEMP(K) = 297.29 PRESS = -603.6 Etot = -27110.8843 EKtot = 5771.6264 EPtot = -32882.5106 BOND = 164.9622 ANGLE = 332.7764 DIHED = 472.2721 1-4 NB = 159.2315 1-4 EEL = -348.1334 VDWAALS = 3735.1166 EELEC = -37398.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.5231 VIRIAL = 4037.7555 VOLUME = 103992.9772 Density = 0.9568 Ewald error estimate: 0.1979E-03 ------------------------------------------------------------------------------ NSTEP = 3600 TIME(PS) = 27.200 TEMP(K) = 305.80 PRESS = -690.8 Etot = -27161.5910 EKtot = 5936.7327 EPtot = -33098.3237 BOND = 149.8665 ANGLE = 333.1694 DIHED = 466.6828 1-4 NB = 163.8335 1-4 EEL = -348.1586 VDWAALS = 3725.3046 EELEC = -37589.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2772.4469 VIRIAL = 4318.9034 VOLUME = 103685.7782 Density = 0.9596 Ewald error estimate: 0.1643E-03 ------------------------------------------------------------------------------ NSTEP = 3700 TIME(PS) = 27.400 TEMP(K) = 298.02 PRESS = -637.3 Etot = -27216.3621 EKtot = 5785.8045 EPtot = -33002.1666 BOND = 172.5551 ANGLE = 346.6499 DIHED = 459.6995 1-4 NB = 159.0898 1-4 EEL = -355.1969 VDWAALS = 3740.2430 EELEC = -37525.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2668.1550 VIRIAL = 4090.9414 VOLUME = 103398.8058 Density = 0.9623 Ewald error estimate: 0.4142E-05 ------------------------------------------------------------------------------ NSTEP = 3800 TIME(PS) = 27.600 TEMP(K) = 300.85 PRESS = -404.4 Etot = -27186.1857 EKtot = 5840.6304 EPtot = -33026.8160 BOND = 151.9609 ANGLE = 327.2551 DIHED = 467.4089 1-4 NB = 166.2578 1-4 EEL = -352.9517 VDWAALS = 3746.0424 EELEC = -37532.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2705.8564 VIRIAL = 3605.5268 VOLUME = 103042.9189 Density = 0.9656 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ NSTEP = 3900 TIME(PS) = 27.800 TEMP(K) = 304.66 PRESS = -659.4 Etot = -27077.0179 EKtot = 5914.6060 EPtot = -32991.6239 BOND = 164.2783 ANGLE = 343.2204 DIHED = 470.3163 1-4 NB = 165.5420 1-4 EEL = -360.7680 VDWAALS = 3733.1035 EELEC = -37507.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2722.3114 VIRIAL = 4186.0119 VOLUME = 102802.2132 Density = 0.9678 Ewald error estimate: 0.7641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005423 0.05(Removed) NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 300.54 PRESS = -451.3 Etot = -27120.4968 EKtot = 5834.6730 EPtot = -32955.1698 BOND = 163.1784 ANGLE = 356.8301 DIHED = 480.6760 1-4 NB = 170.3273 1-4 EEL = -373.1408 VDWAALS = 3772.7122 EELEC = -37525.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2746.6344 VIRIAL = 3746.1106 VOLUME = 102573.6280 Density = 0.9700 Ewald error estimate: 0.9190E-04 ------------------------------------------------------------------------------ NSTEP = 4100 TIME(PS) = 28.200 TEMP(K) = 300.25 PRESS = -394.1 Etot = -27168.5676 EKtot = 5828.9586 EPtot = -32997.5262 BOND = 165.7924 ANGLE = 340.3811 DIHED = 471.8620 1-4 NB = 153.5329 1-4 EEL = -364.7602 VDWAALS = 3838.8037 EELEC = -37603.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2729.0113 VIRIAL = 3599.5602 VOLUME = 102306.7748 Density = 0.9725 Ewald error estimate: 0.3069E-04 ------------------------------------------------------------------------------ NSTEP = 4200 TIME(PS) = 28.400 TEMP(K) = 307.99 PRESS = -664.2 Etot = -27016.3384 EKtot = 5979.2542 EPtot = -32995.5926 BOND = 155.7906 ANGLE = 328.8249 DIHED = 468.3576 1-4 NB = 174.6623 1-4 EEL = -353.4288 VDWAALS = 3739.2303 EELEC = -37509.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2777.3158 VIRIAL = 4243.1646 VOLUME = 102208.7352 Density = 0.9735 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ NSTEP = 4300 TIME(PS) = 28.600 TEMP(K) = 307.33 PRESS = -892.8 Etot = -27000.1139 EKtot = 5966.4379 EPtot = -32966.5518 BOND = 137.1640 ANGLE = 314.5134 DIHED = 467.2284 1-4 NB = 163.0544 1-4 EEL = -348.2009 VDWAALS = 3612.0756 EELEC = -37312.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2779.6056 VIRIAL = 4745.4499 VOLUME = 101983.4223 Density = 0.9756 Ewald error estimate: 0.1939E-03 ------------------------------------------------------------------------------ NSTEP = 4400 TIME(PS) = 28.800 TEMP(K) = 304.90 PRESS = -550.2 Etot = -27049.1069 EKtot = 5919.2639 EPtot = -32968.3708 BOND = 151.4542 ANGLE = 337.0470 DIHED = 470.0242 1-4 NB = 163.5432 1-4 EEL = -354.1671 VDWAALS = 3672.4980 EELEC = -37408.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2724.2724 VIRIAL = 3932.2460 VOLUME = 101683.7218 Density = 0.9785 Ewald error estimate: 0.1197E-03 ------------------------------------------------------------------------------ NSTEP = 4500 TIME(PS) = 29.000 TEMP(K) = 304.72 PRESS = -618.9 Etot = -27193.8273 EKtot = 5915.7292 EPtot = -33109.5565 BOND = 161.9072 ANGLE = 324.2007 DIHED = 448.1261 1-4 NB = 167.8680 1-4 EEL = -344.2909 VDWAALS = 3748.2093 EELEC = -37615.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2804.6139 VIRIAL = 4159.1682 VOLUME = 101366.6355 Density = 0.9816 Ewald error estimate: 0.2619E-05 ------------------------------------------------------------------------------ NSTEP = 4600 TIME(PS) = 29.200 TEMP(K) = 306.66 PRESS = -458.4 Etot = -27172.7557 EKtot = 5953.4761 EPtot = -33126.2318 BOND = 145.5127 ANGLE = 330.2705 DIHED = 481.5418 1-4 NB = 170.7698 1-4 EEL = -346.9974 VDWAALS = 3817.4836 EELEC = -37724.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2755.2041 VIRIAL = 3756.3224 VOLUME = 101140.0376 Density = 0.9838 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ NSTEP = 4700 TIME(PS) = 29.400 TEMP(K) = 300.58 PRESS = -461.8 Etot = -27250.3089 EKtot = 5835.4824 EPtot = -33085.7912 BOND = 158.4010 ANGLE = 354.2068 DIHED = 446.0054 1-4 NB = 164.3867 1-4 EEL = -356.0808 VDWAALS = 3789.5840 EELEC = -37642.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.5557 VIRIAL = 3725.5275 VOLUME = 101002.2979 Density = 0.9851 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ NSTEP = 4800 TIME(PS) = 29.600 TEMP(K) = 297.74 PRESS = -333.3 Etot = -27332.9287 EKtot = 5780.2937 EPtot = -33113.2224 BOND = 149.2433 ANGLE = 325.1671 DIHED = 457.1251 1-4 NB = 165.3860 1-4 EEL = -365.7992 VDWAALS = 3770.8563 EELEC = -37615.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2644.7636 VIRIAL = 3369.7356 VOLUME = 100753.7811 Density = 0.9875 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ NSTEP = 4900 TIME(PS) = 29.800 TEMP(K) = 296.16 PRESS = -131.7 Etot = -27378.6955 EKtot = 5749.5947 EPtot = -33128.2902 BOND = 153.5723 ANGLE = 320.7236 DIHED = 461.9853 1-4 NB = 168.1173 1-4 EEL = -362.5311 VDWAALS = 3922.0503 EELEC = -37792.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2599.1743 VIRIAL = 2885.2511 VOLUME = 100593.7332 Density = 0.9891 Ewald error estimate: 0.5491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003977 0.02(Removed) NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 302.97 PRESS = -517.4 Etot = -27413.4846 EKtot = 5881.8771 EPtot = -33295.3616 BOND = 170.5212 ANGLE = 332.7000 DIHED = 466.5443 1-4 NB = 161.1565 1-4 EEL = -353.2578 VDWAALS = 3917.7745 EELEC = -37990.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.0245 VIRIAL = 3822.1098 VOLUME = 100447.4639 Density = 0.9905 Ewald error estimate: 0.1148E-03 ------------------------------------------------------------------------------ NSTEP = 5100 TIME(PS) = 30.200 TEMP(K) = 299.95 PRESS = -388.1 Etot = -27464.3116 EKtot = 5823.2795 EPtot = -33287.5911 BOND = 149.3645 ANGLE = 333.6575 DIHED = 458.7502 1-4 NB = 170.7991 1-4 EEL = -355.1011 VDWAALS = 3747.5049 EELEC = -37792.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2662.3576 VIRIAL = 3502.6868 VOLUME = 100290.9366 Density = 0.9921 Ewald error estimate: 0.1500E-03 ------------------------------------------------------------------------------ NSTEP = 5200 TIME(PS) = 30.400 TEMP(K) = 298.28 PRESS = -511.3 Etot = -27499.5367 EKtot = 5790.7708 EPtot = -33290.3075 BOND = 161.6514 ANGLE = 350.7744 DIHED = 460.6169 1-4 NB = 167.1453 1-4 EEL = -365.4888 VDWAALS = 3851.6186 EELEC = -37916.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2693.3063 VIRIAL = 3798.7648 VOLUME = 100139.0327 Density = 0.9936 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ NSTEP = 5300 TIME(PS) = 30.600 TEMP(K) = 296.99 PRESS = -653.4 Etot = -27547.4402 EKtot = 5765.7656 EPtot = -33313.2058 BOND = 149.8421 ANGLE = 333.1378 DIHED = 474.1077 1-4 NB = 178.2471 1-4 EEL = -344.7780 VDWAALS = 3772.8944 EELEC = -37876.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2694.8115 VIRIAL = 4104.5744 VOLUME = 99933.5991 Density = 0.9956 Ewald error estimate: 0.1687E-03 ------------------------------------------------------------------------------ NSTEP = 5400 TIME(PS) = 30.800 TEMP(K) = 293.96 PRESS = -115.0 Etot = -27529.5285 EKtot = 5706.8779 EPtot = -33236.4064 BOND = 153.4895 ANGLE = 323.7012 DIHED = 456.1807 1-4 NB = 168.0739 1-4 EEL = -337.3443 VDWAALS = 3870.2848 EELEC = -37870.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2620.1249 VIRIAL = 2867.7787 VOLUME = 99714.0219 Density = 0.9978 Ewald error estimate: 0.5751E-04 ------------------------------------------------------------------------------ NSTEP = 5500 TIME(PS) = 31.000 TEMP(K) = 298.99 PRESS = -506.7 Etot = -27486.5760 EKtot = 5804.5018 EPtot = -33291.0778 BOND = 142.4887 ANGLE = 363.3374 DIHED = 457.8612 1-4 NB = 169.7474 1-4 EEL = -362.7086 VDWAALS = 3861.9826 EELEC = -37923.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.6943 VIRIAL = 3770.0112 VOLUME = 99576.1079 Density = 0.9992 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ NSTEP = 5600 TIME(PS) = 31.200 TEMP(K) = 302.27 PRESS = -428.2 Etot = -27483.5810 EKtot = 5868.2731 EPtot = -33351.8541 BOND = 162.5445 ANGLE = 336.4212 DIHED = 460.7188 1-4 NB = 157.6872 1-4 EEL = -351.7608 VDWAALS = 3874.4891 EELEC = -37991.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2698.5246 VIRIAL = 3617.4169 VOLUME = 99383.7347 Density = 1.0011 Ewald error estimate: 0.4772E-06 ------------------------------------------------------------------------------ NSTEP = 5700 TIME(PS) = 31.400 TEMP(K) = 299.81 PRESS = -224.0 Etot = -27473.4830 EKtot = 5820.5583 EPtot = -33294.0413 BOND = 139.4035 ANGLE = 351.4637 DIHED = 455.6053 1-4 NB = 167.3769 1-4 EEL = -328.5029 VDWAALS = 3857.2076 EELEC = -37936.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2661.5890 VIRIAL = 3141.4972 VOLUME = 99231.9904 Density = 1.0027 Ewald error estimate: 0.1802E-03 ------------------------------------------------------------------------------ NSTEP = 5800 TIME(PS) = 31.600 TEMP(K) = 299.19 PRESS = -505.4 Etot = -27509.4248 EKtot = 5808.4225 EPtot = -33317.8472 BOND = 165.3489 ANGLE = 322.2708 DIHED = 457.5380 1-4 NB = 161.3714 1-4 EEL = -362.5497 VDWAALS = 3785.1746 EELEC = -37847.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.1190 VIRIAL = 3743.9889 VOLUME = 99049.0527 Density = 1.0045 Ewald error estimate: 0.2475E-03 ------------------------------------------------------------------------------ NSTEP = 5900 TIME(PS) = 31.800 TEMP(K) = 298.02 PRESS = -174.0 Etot = -27419.7877 EKtot = 5785.7377 EPtot = -33205.5254 BOND = 152.4115 ANGLE = 343.6550 DIHED = 459.5208 1-4 NB = 166.5772 1-4 EEL = -351.2687 VDWAALS = 3826.7801 EELEC = -37803.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.4648 VIRIAL = 3078.7318 VOLUME = 98829.8146 Density = 1.0067 Ewald error estimate: 0.1308E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002525 0.01(Removed) NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 303.66 PRESS = -27.0 Etot = -27413.3497 EKtot = 5895.2676 EPtot = -33308.6173 BOND = 148.0392 ANGLE = 337.2390 DIHED = 466.9339 1-4 NB = 163.4424 1-4 EEL = -353.1075 VDWAALS = 3921.6481 EELEC = -37992.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2750.8994 VIRIAL = 2808.3985 VOLUME = 98722.0953 Density = 1.0078 Ewald error estimate: 0.1004E-03 ------------------------------------------------------------------------------ NSTEP = 6100 TIME(PS) = 32.200 TEMP(K) = 300.49 PRESS = -471.3 Etot = -27433.1170 EKtot = 5833.7078 EPtot = -33266.8248 BOND = 147.5380 ANGLE = 354.3731 DIHED = 463.6606 1-4 NB = 166.1281 1-4 EEL = -367.8366 VDWAALS = 3811.6685 EELEC = -37842.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.8176 VIRIAL = 3696.6895 VOLUME = 98642.6989 Density = 1.0087 Ewald error estimate: 0.3128E-04 ------------------------------------------------------------------------------ NSTEP = 6200 TIME(PS) = 32.400 TEMP(K) = 304.36 PRESS = -41.0 Etot = -27459.7031 EKtot = 5908.8551 EPtot = -33368.5581 BOND = 177.5893 ANGLE = 328.7250 DIHED = 453.0860 1-4 NB = 164.2037 1-4 EEL = -344.2189 VDWAALS = 3916.1559 EELEC = -38064.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2728.5962 VIRIAL = 2815.9395 VOLUME = 98569.5188 Density = 1.0094 Ewald error estimate: 0.1106E-03 ------------------------------------------------------------------------------ NSTEP = 6300 TIME(PS) = 32.600 TEMP(K) = 303.84 PRESS = -519.9 Etot = -27455.5436 EKtot = 5898.6276 EPtot = -33354.1712 BOND = 156.1782 ANGLE = 318.7295 DIHED = 467.4922 1-4 NB = 159.1234 1-4 EEL = -337.8417 VDWAALS = 3898.6139 EELEC = -38016.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2669.7261 VIRIAL = 3775.0986 VOLUME = 98479.0818 Density = 1.0103 Ewald error estimate: 0.1851E-03 ------------------------------------------------------------------------------ NSTEP = 6400 TIME(PS) = 32.800 TEMP(K) = 300.38 PRESS = 63.6 Etot = -27470.6490 EKtot = 5831.6066 EPtot = -33302.2556 BOND = 156.2143 ANGLE = 319.4736 DIHED = 471.6623 1-4 NB = 166.9880 1-4 EEL = -358.5717 VDWAALS = 3924.3145 EELEC = -37982.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2721.7159 VIRIAL = 2586.7604 VOLUME = 98311.9462 Density = 1.0121 Ewald error estimate: 0.2936E-03 ------------------------------------------------------------------------------ NSTEP = 6500 TIME(PS) = 33.000 TEMP(K) = 299.00 PRESS = 204.8 Etot = -27442.0022 EKtot = 5804.7275 EPtot = -33246.7297 BOND = 165.1485 ANGLE = 340.5530 DIHED = 456.9681 1-4 NB = 173.8552 1-4 EEL = -357.3126 VDWAALS = 3947.1150 EELEC = -37973.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2648.6409 VIRIAL = 2214.3419 VOLUME = 98237.9530 Density = 1.0128 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ NSTEP = 6600 TIME(PS) = 33.200 TEMP(K) = 300.06 PRESS = 40.4 Etot = -27503.2807 EKtot = 5825.2925 EPtot = -33328.5732 BOND = 151.5676 ANGLE = 338.5778 DIHED = 456.6402 1-4 NB = 166.7938 1-4 EEL = -353.2220 VDWAALS = 3931.4634 EELEC = -38020.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2669.6460 VIRIAL = 2584.0450 VOLUME = 98131.8807 Density = 1.0139 Ewald error estimate: 0.3361E-04 ------------------------------------------------------------------------------ NSTEP = 6700 TIME(PS) = 33.400 TEMP(K) = 299.28 PRESS = -77.4 Etot = -27414.8806 EKtot = 5810.1571 EPtot = -33225.0377 BOND = 147.1324 ANGLE = 365.4430 DIHED = 476.8063 1-4 NB = 173.2178 1-4 EEL = -369.3701 VDWAALS = 3769.9288 EELEC = -37788.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2679.5001 VIRIAL = 2843.1543 VOLUME = 97967.1741 Density = 1.0156 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ NSTEP = 6800 TIME(PS) = 33.600 TEMP(K) = 301.42 PRESS = -146.4 Etot = -27399.2471 EKtot = 5851.8177 EPtot = -33251.0647 BOND = 150.1959 ANGLE = 336.3163 DIHED = 457.5749 1-4 NB = 165.6107 1-4 EEL = -375.2818 VDWAALS = 3831.9833 EELEC = -37817.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2720.6702 VIRIAL = 3030.1001 VOLUME = 97921.1550 Density = 1.0161 Ewald error estimate: 0.5998E-04 ------------------------------------------------------------------------------ NSTEP = 6900 TIME(PS) = 33.800 TEMP(K) = 303.04 PRESS = -19.2 Etot = -27382.0832 EKtot = 5883.1218 EPtot = -33265.2050 BOND = 153.2062 ANGLE = 355.4940 DIHED = 463.2696 1-4 NB = 168.5400 1-4 EEL = -381.4035 VDWAALS = 3896.0689 EELEC = -37920.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.6220 VIRIAL = 2719.2642 VOLUME = 97858.1092 Density = 1.0167 Ewald error estimate: 0.3615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005734 0.05(Removed) NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 295.08 PRESS = -589.5 Etot = -27445.2328 EKtot = 5728.5689 EPtot = -33173.8017 BOND = 155.7985 ANGLE = 344.4400 DIHED = 438.3999 1-4 NB = 166.9243 1-4 EEL = -359.1409 VDWAALS = 3626.7287 EELEC = -37546.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2601.9053 VIRIAL = 3845.6771 VOLUME = 97715.5357 Density = 1.0182 Ewald error estimate: 0.1126E-03 ------------------------------------------------------------------------------ NSTEP = 7100 TIME(PS) = 34.200 TEMP(K) = 301.49 PRESS = -366.2 Etot = -27421.3229 EKtot = 5853.0149 EPtot = -33274.3377 BOND = 153.8453 ANGLE = 340.7702 DIHED = 454.9686 1-4 NB = 172.0601 1-4 EEL = -344.9220 VDWAALS = 3757.7593 EELEC = -37808.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2748.7127 VIRIAL = 3519.9491 VOLUME = 97543.1404 Density = 1.0200 Ewald error estimate: 0.1574E-03 ------------------------------------------------------------------------------ NSTEP = 7200 TIME(PS) = 34.400 TEMP(K) = 297.10 PRESS = 81.0 Etot = -27436.2396 EKtot = 5767.8032 EPtot = -33204.0428 BOND = 157.6447 ANGLE = 322.7165 DIHED = 449.2793 1-4 NB = 167.4495 1-4 EEL = -337.6982 VDWAALS = 3934.2663 EELEC = -37897.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2624.7228 VIRIAL = 2454.3481 VOLUME = 97406.0720 Density = 1.0215 Ewald error estimate: 0.7343E-04 ------------------------------------------------------------------------------ NSTEP = 7300 TIME(PS) = 34.600 TEMP(K) = 304.46 PRESS = -333.6 Etot = -27433.1747 EKtot = 5910.6689 EPtot = -33343.8436 BOND = 158.0572 ANGLE = 341.8030 DIHED = 445.4973 1-4 NB = 162.9881 1-4 EEL = -329.7419 VDWAALS = 3784.4345 EELEC = -37906.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2738.6884 VIRIAL = 3439.5010 VOLUME = 97284.3642 Density = 1.0227 Ewald error estimate: 0.1622E-03 ------------------------------------------------------------------------------ NSTEP = 7400 TIME(PS) = 34.800 TEMP(K) = 299.08 PRESS = -449.8 Etot = -27486.4469 EKtot = 5806.2980 EPtot = -33292.7450 BOND = 145.1488 ANGLE = 352.2864 DIHED = 455.5701 1-4 NB = 165.2851 1-4 EEL = -346.3676 VDWAALS = 3632.4382 EELEC = -37697.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2717.3329 VIRIAL = 3660.6334 VOLUME = 97133.1648 Density = 1.0243 Ewald error estimate: 0.7212E-04 ------------------------------------------------------------------------------ NSTEP = 7500 TIME(PS) = 35.000 TEMP(K) = 297.76 PRESS = 48.9 Etot = -27526.8611 EKtot = 5780.6303 EPtot = -33307.4914 BOND = 162.7097 ANGLE = 333.8924 DIHED = 452.1451 1-4 NB = 163.5222 1-4 EEL = -369.4945 VDWAALS = 3889.0457 EELEC = -37939.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.4263 VIRIAL = 2578.9023 VOLUME = 97062.2712 Density = 1.0251 Ewald error estimate: 0.1217E-03 ------------------------------------------------------------------------------ NSTEP = 7600 TIME(PS) = 35.200 TEMP(K) = 299.71 PRESS = 260.4 Etot = -27490.5845 EKtot = 5818.4535 EPtot = -33309.0380 BOND = 155.6364 ANGLE = 347.3026 DIHED = 449.0196 1-4 NB = 170.1995 1-4 EEL = -345.8482 VDWAALS = 3898.7247 EELEC = -37984.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2651.7658 VIRIAL = 2106.9373 VOLUME = 96921.4224 Density = 1.0266 Ewald error estimate: 0.1322E-03 ------------------------------------------------------------------------------ NSTEP = 7700 TIME(PS) = 35.400 TEMP(K) = 301.53 PRESS = -79.4 Etot = -27489.5662 EKtot = 5853.9348 EPtot = -33343.5010 BOND = 163.8930 ANGLE = 317.3211 DIHED = 446.7789 1-4 NB = 156.0083 1-4 EEL = -351.9511 VDWAALS = 3925.1716 EELEC = -38000.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2658.6808 VIRIAL = 2824.6602 VOLUME = 96860.9408 Density = 1.0272 Ewald error estimate: 0.2799E-03 ------------------------------------------------------------------------------ NSTEP = 7800 TIME(PS) = 35.600 TEMP(K) = 299.01 PRESS = -324.1 Etot = -27489.6885 EKtot = 5805.0332 EPtot = -33294.7217 BOND = 145.5012 ANGLE = 342.3458 DIHED = 457.5943 1-4 NB = 170.2793 1-4 EEL = -369.0951 VDWAALS = 3789.3196 EELEC = -37830.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2719.6681 VIRIAL = 3396.7906 VOLUME = 96776.1195 Density = 1.0281 Ewald error estimate: 0.1565E-03 ------------------------------------------------------------------------------ NSTEP = 7900 TIME(PS) = 35.800 TEMP(K) = 304.03 PRESS = -177.0 Etot = -27510.2702 EKtot = 5902.3279 EPtot = -33412.5980 BOND = 133.3175 ANGLE = 334.7217 DIHED = 466.0912 1-4 NB = 172.0018 1-4 EEL = -347.3530 VDWAALS = 3776.2799 EELEC = -37947.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2733.0223 VIRIAL = 3102.8059 VOLUME = 96739.0822 Density = 1.0285 Ewald error estimate: 0.2402E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005079 0.04(Removed) NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 302.91 PRESS = 314.5 Etot = -27587.6432 EKtot = 5880.6936 EPtot = -33468.3368 BOND = 142.1639 ANGLE = 334.7455 DIHED = 470.3908 1-4 NB = 169.8751 1-4 EEL = -330.0578 VDWAALS = 4043.9741 EELEC = -38299.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2705.2854 VIRIAL = 2048.7655 VOLUME = 96694.6685 Density = 1.0290 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ NSTEP = 8100 TIME(PS) = 36.200 TEMP(K) = 300.23 PRESS = -94.0 Etot = -27570.9925 EKtot = 5828.5552 EPtot = -33399.5477 BOND = 153.5509 ANGLE = 340.4934 DIHED = 457.9856 1-4 NB = 165.5644 1-4 EEL = -361.7631 VDWAALS = 3884.3513 EELEC = -38039.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2677.3557 VIRIAL = 2873.6756 VOLUME = 96710.9605 Density = 1.0288 Ewald error estimate: 0.7211E-04 ------------------------------------------------------------------------------ NSTEP = 8200 TIME(PS) = 36.400 TEMP(K) = 301.03 PRESS = -144.2 Etot = -27566.7928 EKtot = 5844.1050 EPtot = -33410.8978 BOND = 145.0662 ANGLE = 331.9888 DIHED = 460.9730 1-4 NB = 170.3772 1-4 EEL = -335.5223 VDWAALS = 3848.2798 EELEC = -38032.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2717.2456 VIRIAL = 3018.0877 VOLUME = 96608.8950 Density = 1.0299 Ewald error estimate: 0.1488E-03 ------------------------------------------------------------------------------ NSTEP = 8300 TIME(PS) = 36.600 TEMP(K) = 302.12 PRESS = -330.6 Etot = -27538.7160 EKtot = 5865.3852 EPtot = -33404.1012 BOND = 157.0551 ANGLE = 345.8597 DIHED = 459.0082 1-4 NB = 172.8156 1-4 EEL = -365.9969 VDWAALS = 3775.7870 EELEC = -37948.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2719.1034 VIRIAL = 3408.7017 VOLUME = 96594.2576 Density = 1.0300 Ewald error estimate: 0.7200E-04 ------------------------------------------------------------------------------ NSTEP = 8400 TIME(PS) = 36.800 TEMP(K) = 302.67 PRESS = -36.5 Etot = -27481.6528 EKtot = 5876.0826 EPtot = -33357.7353 BOND = 152.0041 ANGLE = 348.9552 DIHED = 443.5615 1-4 NB = 168.4657 1-4 EEL = -346.1298 VDWAALS = 3832.8058 EELEC = -37957.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2679.7622 VIRIAL = 2755.8767 VOLUME = 96474.2677 Density = 1.0313 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ NSTEP = 8500 TIME(PS) = 37.000 TEMP(K) = 302.63 PRESS = -136.1 Etot = -27552.3201 EKtot = 5875.1370 EPtot = -33427.4571 BOND = 155.9461 ANGLE = 335.3597 DIHED = 460.3145 1-4 NB = 162.7518 1-4 EEL = -356.5660 VDWAALS = 3894.5605 EELEC = -38079.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2773.8464 VIRIAL = 3057.0235 VOLUME = 96395.8631 Density = 1.0322 Ewald error estimate: 0.2088E-05 ------------------------------------------------------------------------------ NSTEP = 8600 TIME(PS) = 37.200 TEMP(K) = 301.57 PRESS = -253.0 Etot = -27613.4351 EKtot = 5854.7105 EPtot = -33468.1457 BOND = 147.6649 ANGLE = 337.8352 DIHED = 455.8325 1-4 NB = 165.2033 1-4 EEL = -354.9371 VDWAALS = 3819.6872 EELEC = -38039.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2721.1001 VIRIAL = 3247.4757 VOLUME = 96368.3383 Density = 1.0325 Ewald error estimate: 0.1304E-03 ------------------------------------------------------------------------------ NSTEP = 8700 TIME(PS) = 37.400 TEMP(K) = 303.45 PRESS = -180.7 Etot = -27619.1692 EKtot = 5891.1251 EPtot = -33510.2943 BOND = 161.8956 ANGLE = 339.0466 DIHED = 452.2988 1-4 NB = 175.0943 1-4 EEL = -327.6837 VDWAALS = 3877.8986 EELEC = -38188.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2712.4084 VIRIAL = 3088.0504 VOLUME = 96290.5239 Density = 1.0333 Ewald error estimate: 0.1956E-03 ------------------------------------------------------------------------------ NSTEP = 8800 TIME(PS) = 37.600 TEMP(K) = 299.66 PRESS = -202.7 Etot = -27663.3919 EKtot = 5817.6121 EPtot = -33481.0040 BOND = 141.3146 ANGLE = 324.4781 DIHED = 468.6032 1-4 NB = 174.7375 1-4 EEL = -359.1877 VDWAALS = 3917.3189 EELEC = -38148.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.9538 VIRIAL = 3103.2509 VOLUME = 96259.9366 Density = 1.0336 Ewald error estimate: 0.2399E-03 ------------------------------------------------------------------------------ NSTEP = 8900 TIME(PS) = 37.800 TEMP(K) = 303.77 PRESS = 49.8 Etot = -27601.4509 EKtot = 5897.4454 EPtot = -33498.8963 BOND = 150.1909 ANGLE = 329.0134 DIHED = 465.9760 1-4 NB = 165.3101 1-4 EEL = -348.7566 VDWAALS = 4075.0385 EELEC = -38335.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2712.2701 VIRIAL = 2608.7084 VOLUME = 96286.3943 Density = 1.0333 Ewald error estimate: 0.1340E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004327 0.03(Removed) NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 301.42 PRESS = -191.3 Etot = -27575.1703 EKtot = 5851.8237 EPtot = -33426.9941 BOND = 150.1073 ANGLE = 322.7437 DIHED = 474.4087 1-4 NB = 163.4650 1-4 EEL = -362.6672 VDWAALS = 3735.4110 EELEC = -37910.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2708.0280 VIRIAL = 3105.6356 VOLUME = 96264.8545 Density = 1.0336 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ NSTEP = 9100 TIME(PS) = 38.200 TEMP(K) = 300.52 PRESS = 616.4 Etot = -27596.3911 EKtot = 5834.2416 EPtot = -33430.6327 BOND = 141.9562 ANGLE = 335.2280 DIHED = 471.3764 1-4 NB = 173.0034 1-4 EEL = -347.2934 VDWAALS = 4054.4830 EELEC = -38259.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2725.7172 VIRIAL = 1445.4114 VOLUME = 96204.1108 Density = 1.0342 Ewald error estimate: 0.9691E-04 ------------------------------------------------------------------------------ NSTEP = 9200 TIME(PS) = 38.400 TEMP(K) = 299.68 PRESS = -91.8 Etot = -27702.8478 EKtot = 5817.8689 EPtot = -33520.7167 BOND = 160.3657 ANGLE = 351.0950 DIHED = 462.3473 1-4 NB = 170.5768 1-4 EEL = -369.9979 VDWAALS = 3909.6992 EELEC = -38204.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2727.1241 VIRIAL = 2917.8692 VOLUME = 96220.4148 Density = 1.0341 Ewald error estimate: 0.1959E-03 ------------------------------------------------------------------------------ NSTEP = 9300 TIME(PS) = 38.600 TEMP(K) = 296.32 PRESS = -369.9 Etot = -27749.2626 EKtot = 5752.6556 EPtot = -33501.9182 BOND = 159.2323 ANGLE = 333.4209 DIHED = 452.4374 1-4 NB = 170.9497 1-4 EEL = -347.7777 VDWAALS = 3904.9983 EELEC = -38175.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2622.2903 VIRIAL = 3390.5981 VOLUME = 96201.5147 Density = 1.0343 Ewald error estimate: 0.1264E-03 ------------------------------------------------------------------------------ NSTEP = 9400 TIME(PS) = 38.800 TEMP(K) = 296.18 PRESS = -371.7 Etot = -27663.6593 EKtot = 5750.0119 EPtot = -33413.6712 BOND = 151.4192 ANGLE = 332.0999 DIHED = 466.3687 1-4 NB = 162.6835 1-4 EEL = -350.2132 VDWAALS = 3770.4131 EELEC = -37946.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2640.2936 VIRIAL = 3411.5488 VOLUME = 96096.1296 Density = 1.0354 Ewald error estimate: 0.5636E-05 ------------------------------------------------------------------------------ NSTEP = 9500 TIME(PS) = 39.000 TEMP(K) = 304.73 PRESS = -82.2 Etot = -27595.5443 EKtot = 5915.9045 EPtot = -33511.4488 BOND = 160.5059 ANGLE = 353.8794 DIHED = 455.0940 1-4 NB = 161.1833 1-4 EEL = -349.7351 VDWAALS = 3852.0229 EELEC = -38144.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2698.5458 VIRIAL = 2868.8143 VOLUME = 95920.2534 Density = 1.0373 Ewald error estimate: 0.7094E-04 ------------------------------------------------------------------------------ NSTEP = 9600 TIME(PS) = 39.200 TEMP(K) = 303.19 PRESS = 211.9 Etot = -27583.3154 EKtot = 5886.1163 EPtot = -33469.4318 BOND = 148.1903 ANGLE = 342.0129 DIHED = 465.4811 1-4 NB = 169.8543 1-4 EEL = -351.6046 VDWAALS = 3878.9790 EELEC = -38122.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2744.8458 VIRIAL = 2306.1329 VOLUME = 95896.7189 Density = 1.0375 Ewald error estimate: 0.1133E-03 ------------------------------------------------------------------------------ NSTEP = 9700 TIME(PS) = 39.400 TEMP(K) = 299.90 PRESS = -84.6 Etot = -27593.6293 EKtot = 5822.2127 EPtot = -33415.8419 BOND = 156.9792 ANGLE = 333.9107 DIHED = 458.1754 1-4 NB = 168.1310 1-4 EEL = -354.6661 VDWAALS = 3945.6183 EELEC = -38123.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.0880 VIRIAL = 2861.2367 VOLUME = 95921.2600 Density = 1.0373 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ NSTEP = 9800 TIME(PS) = 39.600 TEMP(K) = 302.76 PRESS = 34.4 Etot = -27619.7655 EKtot = 5877.6674 EPtot = -33497.4329 BOND = 145.8561 ANGLE = 298.6808 DIHED = 454.4850 1-4 NB = 181.5186 1-4 EEL = -325.3759 VDWAALS = 3882.2256 EELEC = -38134.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2712.0466 VIRIAL = 2640.7688 VOLUME = 95987.7767 Density = 1.0366 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ NSTEP = 9900 TIME(PS) = 39.800 TEMP(K) = 303.22 PRESS = -28.0 Etot = -27631.4081 EKtot = 5886.7553 EPtot = -33518.1634 BOND = 150.9890 ANGLE = 307.0471 DIHED = 469.9002 1-4 NB = 168.5866 1-4 EEL = -343.8696 VDWAALS = 3886.5858 EELEC = -38157.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.8897 VIRIAL = 2759.9392 VOLUME = 96047.3093 Density = 1.0359 Ewald error estimate: 0.1026E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002706 0.01(Removed) NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 297.92 PRESS = 205.4 Etot = -27588.8558 EKtot = 5783.7274 EPtot = -33372.5832 BOND = 147.8151 ANGLE = 330.6538 DIHED = 466.7098 1-4 NB = 162.4205 1-4 EEL = -363.1503 VDWAALS = 3892.7630 EELEC = -38009.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2685.0536 VIRIAL = 2259.2335 VOLUME = 96017.7356 Density = 1.0362 Ewald error estimate: 0.4118E-04 ------------------------------------------------------------------------------ NSTEP = 10100 TIME(PS) = 40.200 TEMP(K) = 300.26 PRESS = 167.5 Etot = -27579.6759 EKtot = 5829.2034 EPtot = -33408.8792 BOND = 150.5702 ANGLE = 332.3581 DIHED = 472.1010 1-4 NB = 166.5161 1-4 EEL = -345.1231 VDWAALS = 3966.9062 EELEC = -38152.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.8847 VIRIAL = 2325.5965 VOLUME = 96007.7251 Density = 1.0363 Ewald error estimate: 0.2149E-03 ------------------------------------------------------------------------------ NSTEP = 10200 TIME(PS) = 40.400 TEMP(K) = 302.08 PRESS = -132.3 Etot = -27541.2535 EKtot = 5864.4938 EPtot = -33405.7473 BOND = 148.0503 ANGLE = 347.2192 DIHED = 474.0819 1-4 NB = 165.4152 1-4 EEL = -347.3881 VDWAALS = 3876.3058 EELEC = -38069.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2734.3038 VIRIAL = 3008.9227 VOLUME = 96139.1233 Density = 1.0349 Ewald error estimate: 0.6657E-04 ------------------------------------------------------------------------------ NSTEP = 10300 TIME(PS) = 40.600 TEMP(K) = 299.73 PRESS = -304.4 Etot = -27484.4572 EKtot = 5818.9694 EPtot = -33303.4266 BOND = 165.5435 ANGLE = 352.1113 DIHED = 451.6827 1-4 NB = 172.4574 1-4 EEL = -350.0258 VDWAALS = 3784.3263 EELEC = -37879.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2703.2570 VIRIAL = 3334.5640 VOLUME = 96058.7676 Density = 1.0358 Ewald error estimate: 0.1401E-03 ------------------------------------------------------------------------------ NSTEP = 10400 TIME(PS) = 40.800 TEMP(K) = 303.20 PRESS = -242.4 Etot = -27470.6296 EKtot = 5886.3213 EPtot = -33356.9510 BOND = 167.6814 ANGLE = 345.9243 DIHED = 466.7418 1-4 NB = 163.4727 1-4 EEL = -386.9728 VDWAALS = 3747.2566 EELEC = -37861.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2730.5420 VIRIAL = 3232.8820 VOLUME = 95973.0029 Density = 1.0367 Ewald error estimate: 0.1904E-03 ------------------------------------------------------------------------------ NSTEP = 10500 TIME(PS) = 41.000 TEMP(K) = 301.24 PRESS = -139.9 Etot = -27498.0709 EKtot = 5848.2235 EPtot = -33346.2945 BOND = 157.1278 ANGLE = 357.4311 DIHED = 455.8935 1-4 NB = 164.7449 1-4 EEL = -358.8933 VDWAALS = 3804.2434 EELEC = -37926.8418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2713.0749 VIRIAL = 3002.7883 VOLUME = 95917.7561 Density = 1.0373 Ewald error estimate: 0.1394E-03 ------------------------------------------------------------------------------ NSTEP = 10600 TIME(PS) = 41.200 TEMP(K) = 297.31 PRESS = -470.0 Etot = -27560.2353 EKtot = 5771.9948 EPtot = -33332.2300 BOND = 156.1017 ANGLE = 343.6642 DIHED = 462.9582 1-4 NB = 169.0815 1-4 EEL = -344.8194 VDWAALS = 3697.6811 EELEC = -37816.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.7103 VIRIAL = 3632.4287 VOLUME = 95848.4731 Density = 1.0381 Ewald error estimate: 0.3349E-04 ------------------------------------------------------------------------------ NSTEP = 10700 TIME(PS) = 41.400 TEMP(K) = 300.57 PRESS = -484.9 Etot = -27604.4685 EKtot = 5835.2519 EPtot = -33439.7204 BOND = 149.4099 ANGLE = 343.5557 DIHED = 458.7242 1-4 NB = 165.1333 1-4 EEL = -343.0492 VDWAALS = 3784.1987 EELEC = -37997.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2668.6373 VIRIAL = 3671.1720 VOLUME = 95761.1890 Density = 1.0390 Ewald error estimate: 0.9208E-04 ------------------------------------------------------------------------------ NSTEP = 10800 TIME(PS) = 41.600 TEMP(K) = 300.87 PRESS = -88.3 Etot = -27628.5668 EKtot = 5841.0361 EPtot = -33469.6029 BOND = 151.1302 ANGLE = 331.9431 DIHED = 457.3596 1-4 NB = 161.6294 1-4 EEL = -349.1807 VDWAALS = 3916.2685 EELEC = -38138.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2637.1260 VIRIAL = 2819.5662 VOLUME = 95688.4413 Density = 1.0398 Ewald error estimate: 0.1367E-03 ------------------------------------------------------------------------------ NSTEP = 10900 TIME(PS) = 41.800 TEMP(K) = 302.87 PRESS = 338.1 Etot = -27529.4658 EKtot = 5879.8590 EPtot = -33409.3247 BOND = 149.2346 ANGLE = 334.8191 DIHED = 466.0049 1-4 NB = 172.9592 1-4 EEL = -346.3081 VDWAALS = 3946.3182 EELEC = -38132.3527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2655.3663 VIRIAL = 1956.7193 VOLUME = 95694.4926 Density = 1.0397 Ewald error estimate: 0.5634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004656 0.03(Removed) NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 305.37 PRESS = -7.8 Etot = -27557.0576 EKtot = 5928.3916 EPtot = -33485.4492 BOND = 165.0281 ANGLE = 341.8114 DIHED = 464.1290 1-4 NB = 165.8399 1-4 EEL = -356.2251 VDWAALS = 3904.9861 EELEC = -38171.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2748.7377 VIRIAL = 2764.8153 VOLUME = 95696.1890 Density = 1.0397 Ewald error estimate: 0.1971E-03 ------------------------------------------------------------------------------ NSTEP = 11100 TIME(PS) = 42.200 TEMP(K) = 303.51 PRESS = 189.4 Etot = -27571.0554 EKtot = 5892.3650 EPtot = -33463.4204 BOND = 168.1191 ANGLE = 327.9351 DIHED = 471.1065 1-4 NB = 166.5132 1-4 EEL = -356.9899 VDWAALS = 3902.0632 EELEC = -38142.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2721.1726 VIRIAL = 2329.9410 VOLUME = 95664.4866 Density = 1.0401 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ NSTEP = 11200 TIME(PS) = 42.400 TEMP(K) = 301.25 PRESS = -57.3 Etot = -27563.9532 EKtot = 5848.4266 EPtot = -33412.3797 BOND = 163.1016 ANGLE = 328.7016 DIHED = 468.4773 1-4 NB = 163.1154 1-4 EEL = -370.7218 VDWAALS = 3886.4471 EELEC = -38051.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2650.5636 VIRIAL = 2768.9474 VOLUME = 95638.1097 Density = 1.0403 Ewald error estimate: 0.1712E-03 ------------------------------------------------------------------------------ NSTEP = 11300 TIME(PS) = 42.600 TEMP(K) = 299.93 PRESS = 294.5 Etot = -27512.5558 EKtot = 5822.8884 EPtot = -33335.4441 BOND = 151.3683 ANGLE = 347.5429 DIHED = 457.4533 1-4 NB = 169.9947 1-4 EEL = -350.4057 VDWAALS = 3906.1843 EELEC = -38017.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2636.2207 VIRIAL = 2028.0612 VOLUME = 95629.6141 Density = 1.0404 Ewald error estimate: 0.1696E-03 ------------------------------------------------------------------------------ NSTEP = 11400 TIME(PS) = 42.800 TEMP(K) = 302.74 PRESS = -651.1 Etot = -27493.4008 EKtot = 5877.4025 EPtot = -33370.8033 BOND = 163.9842 ANGLE = 341.0109 DIHED = 472.6598 1-4 NB = 169.6141 1-4 EEL = -349.4838 VDWAALS = 3748.8815 EELEC = -37917.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.1776 VIRIAL = 4033.8907 VOLUME = 95581.1279 Density = 1.0410 Ewald error estimate: 0.3728E-04 ------------------------------------------------------------------------------ NSTEP = 11500 TIME(PS) = 43.000 TEMP(K) = 301.18 PRESS = 164.0 Etot = -27627.8789 EKtot = 5847.1641 EPtot = -33475.0430 BOND = 132.0521 ANGLE = 361.1650 DIHED = 459.2824 1-4 NB = 160.9958 1-4 EEL = -343.1711 VDWAALS = 3854.9271 EELEC = -38100.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.8193 VIRIAL = 2340.5493 VOLUME = 95506.2934 Density = 1.0418 Ewald error estimate: 0.2523E-03 ------------------------------------------------------------------------------ NSTEP = 11600 TIME(PS) = 43.200 TEMP(K) = 302.76 PRESS = 324.7 Etot = -27668.6792 EKtot = 5877.6657 EPtot = -33546.3449 BOND = 151.5103 ANGLE = 343.4670 DIHED = 468.4043 1-4 NB = 173.1034 1-4 EEL = -361.5284 VDWAALS = 3954.5779 EELEC = -38275.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2736.3270 VIRIAL = 2066.7346 VOLUME = 95513.9343 Density = 1.0417 Ewald error estimate: 0.1424E-03 ------------------------------------------------------------------------------ NSTEP = 11700 TIME(PS) = 43.400 TEMP(K) = 298.52 PRESS = 49.3 Etot = -27687.6622 EKtot = 5795.5080 EPtot = -33483.1703 BOND = 181.2146 ANGLE = 349.1372 DIHED = 468.4548 1-4 NB = 160.2155 1-4 EEL = -332.2949 VDWAALS = 3946.5643 EELEC = -38256.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2667.7985 VIRIAL = 2566.0925 VOLUME = 95529.0822 Density = 1.0415 Ewald error estimate: 0.9677E-04 ------------------------------------------------------------------------------ NSTEP = 11800 TIME(PS) = 43.600 TEMP(K) = 300.32 PRESS = -572.0 Etot = -27582.6740 EKtot = 5830.4197 EPtot = -33413.0937 BOND = 175.1723 ANGLE = 350.0384 DIHED = 459.5329 1-4 NB = 168.6896 1-4 EEL = -362.5679 VDWAALS = 3726.5304 EELEC = -37930.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2641.5179 VIRIAL = 3821.0477 VOLUME = 95501.6692 Density = 1.0418 Ewald error estimate: 0.9930E-04 ------------------------------------------------------------------------------ NSTEP = 11900 TIME(PS) = 43.800 TEMP(K) = 301.31 PRESS = -76.8 Etot = -27546.3086 EKtot = 5849.6345 EPtot = -33395.9432 BOND = 167.7800 ANGLE = 342.6736 DIHED = 476.4714 1-4 NB = 166.1003 1-4 EEL = -337.8244 VDWAALS = 3873.7369 EELEC = -38084.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2653.9463 VIRIAL = 2812.0886 VOLUME = 95368.6801 Density = 1.0433 Ewald error estimate: 0.1970E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002773 0.01(Removed) NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 302.65 PRESS = -226.3 Etot = -27509.1487 EKtot = 5875.6783 EPtot = -33384.8270 BOND = 153.3798 ANGLE = 358.4262 DIHED = 473.6717 1-4 NB = 166.9161 1-4 EEL = -357.1250 VDWAALS = 3809.2519 EELEC = -37989.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2704.3166 VIRIAL = 3170.2280 VOLUME = 95341.4974 Density = 1.0436 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ NSTEP = 12100 TIME(PS) = 44.200 TEMP(K) = 295.58 PRESS = -122.7 Etot = -27525.6648 EKtot = 5738.3595 EPtot = -33264.0242 BOND = 141.7118 ANGLE = 370.5609 DIHED = 465.8056 1-4 NB = 172.4556 1-4 EEL = -340.2598 VDWAALS = 3780.6590 EELEC = -37854.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2625.5802 VIRIAL = 2878.1032 VOLUME = 95345.4512 Density = 1.0435 Ewald error estimate: 0.1604E-03 ------------------------------------------------------------------------------ NSTEP = 12200 TIME(PS) = 44.400 TEMP(K) = 301.14 PRESS = -309.2 Etot = -27550.5636 EKtot = 5846.2217 EPtot = -33396.7853 BOND = 169.6139 ANGLE = 335.2595 DIHED = 476.5410 1-4 NB = 163.2321 1-4 EEL = -343.2420 VDWAALS = 3778.1347 EELEC = -37976.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.1516 VIRIAL = 3317.1501 VOLUME = 95277.3915 Density = 1.0443 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ NSTEP = 12300 TIME(PS) = 44.600 TEMP(K) = 305.30 PRESS = 324.3 Etot = -27501.1443 EKtot = 5926.9976 EPtot = -33428.1419 BOND = 154.7266 ANGLE = 344.9518 DIHED = 479.8195 1-4 NB = 174.4959 1-4 EEL = -339.3338 VDWAALS = 3884.4155 EELEC = -38127.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2716.7661 VIRIAL = 2049.5572 VOLUME = 95274.9362 Density = 1.0443 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ NSTEP = 12400 TIME(PS) = 44.800 TEMP(K) = 298.89 PRESS = -145.0 Etot = -27523.4220 EKtot = 5802.5586 EPtot = -33325.9806 BOND = 163.8047 ANGLE = 340.9237 DIHED = 476.7877 1-4 NB = 163.0468 1-4 EEL = -348.3429 VDWAALS = 3746.2676 EELEC = -37868.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2730.0599 VIRIAL = 3028.4678 VOLUME = 95317.3481 Density = 1.0438 Ewald error estimate: 0.1509E-03 ------------------------------------------------------------------------------ NSTEP = 12500 TIME(PS) = 45.000 TEMP(K) = 299.04 PRESS = 108.2 Etot = -27600.5935 EKtot = 5805.5418 EPtot = -33406.1352 BOND = 170.9013 ANGLE = 329.1234 DIHED = 479.9275 1-4 NB = 162.9439 1-4 EEL = -346.4262 VDWAALS = 3824.3555 EELEC = -38026.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2693.3941 VIRIAL = 2471.0729 VOLUME = 95175.4658 Density = 1.0454 Ewald error estimate: 0.3355E-04 ------------------------------------------------------------------------------ NSTEP = 12600 TIME(PS) = 45.200 TEMP(K) = 296.52 PRESS = 129.4 Etot = -27527.6506 EKtot = 5756.6057 EPtot = -33284.2563 BOND = 142.1018 ANGLE = 344.9878 DIHED = 457.7612 1-4 NB = 166.6837 1-4 EEL = -334.0792 VDWAALS = 3923.7402 EELEC = -37985.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.7272 VIRIAL = 2426.5400 VOLUME = 95246.1515 Density = 1.0446 Ewald error estimate: 0.1993E-03 ------------------------------------------------------------------------------ NSTEP = 12700 TIME(PS) = 45.400 TEMP(K) = 299.23 PRESS = 191.1 Etot = -27415.9400 EKtot = 5809.2066 EPtot = -33225.1466 BOND = 146.5383 ANGLE = 363.6841 DIHED = 459.3691 1-4 NB = 160.8787 1-4 EEL = -346.8017 VDWAALS = 3805.8877 EELEC = -37814.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2673.7967 VIRIAL = 2280.7004 VOLUME = 95277.7473 Density = 1.0443 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ NSTEP = 12800 TIME(PS) = 45.600 TEMP(K) = 302.79 PRESS = 111.5 Etot = -27376.7600 EKtot = 5878.2711 EPtot = -33255.0311 BOND = 155.6121 ANGLE = 338.6120 DIHED = 455.9254 1-4 NB = 162.1504 1-4 EEL = -336.4807 VDWAALS = 3803.3031 EELEC = -37834.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2677.8411 VIRIAL = 2448.7814 VOLUME = 95185.0596 Density = 1.0453 Ewald error estimate: 0.3978E-04 ------------------------------------------------------------------------------ NSTEP = 12900 TIME(PS) = 45.800 TEMP(K) = 305.67 PRESS = -229.3 Etot = -27430.5561 EKtot = 5934.2170 EPtot = -33364.7731 BOND = 141.4845 ANGLE = 361.9974 DIHED = 454.4515 1-4 NB = 173.6381 1-4 EEL = -335.6844 VDWAALS = 3807.5188 EELEC = -37968.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2787.8364 VIRIAL = 3259.2676 VOLUME = 95233.8908 Density = 1.0448 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008146 0.10(Removed) NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 304.17 PRESS = 361.7 Etot = -27429.2579 EKtot = 5905.1931 EPtot = -33334.4510 BOND = 154.6172 ANGLE = 323.4898 DIHED = 459.1788 1-4 NB = 163.4170 1-4 EEL = -333.0406 VDWAALS = 3876.8693 EELEC = -37978.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.2445 VIRIAL = 1956.8504 VOLUME = 95324.7632 Density = 1.0438 Ewald error estimate: 0.6066E-05 ------------------------------------------------------------------------------ NSTEP = 13100 TIME(PS) = 46.200 TEMP(K) = 301.49 PRESS = 5.0 Etot = -27521.8830 EKtot = 5853.1235 EPtot = -33375.0065 BOND = 160.1192 ANGLE = 328.0256 DIHED = 466.8878 1-4 NB = 158.9442 1-4 EEL = -343.6267 VDWAALS = 3857.9388 EELEC = -38003.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.8840 VIRIAL = 2699.5998 VOLUME = 95383.5403 Density = 1.0431 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ NSTEP = 13200 TIME(PS) = 46.400 TEMP(K) = 297.99 PRESS = -140.6 Etot = -27555.4562 EKtot = 5785.0508 EPtot = -33340.5070 BOND = 158.2316 ANGLE = 316.5980 DIHED = 456.6429 1-4 NB = 169.8979 1-4 EEL = -365.8134 VDWAALS = 3752.0108 EELEC = -37828.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2647.1360 VIRIAL = 2936.7336 VOLUME = 95424.0764 Density = 1.0427 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ NSTEP = 13300 TIME(PS) = 46.600 TEMP(K) = 300.60 PRESS = -127.7 Etot = -27600.9634 EKtot = 5835.8159 EPtot = -33436.7794 BOND = 152.2741 ANGLE = 312.4390 DIHED = 459.3209 1-4 NB = 165.1847 1-4 EEL = -347.2940 VDWAALS = 3802.8762 EELEC = -37981.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2667.2522 VIRIAL = 2930.3525 VOLUME = 95417.7094 Density = 1.0427 Ewald error estimate: 0.5677E-04 ------------------------------------------------------------------------------ NSTEP = 13400 TIME(PS) = 46.800 TEMP(K) = 296.82 PRESS = -357.3 Etot = -27565.6560 EKtot = 5762.3309 EPtot = -33327.9869 BOND = 155.6250 ANGLE = 319.3794 DIHED = 461.3868 1-4 NB = 168.2568 1-4 EEL = -333.9310 VDWAALS = 3684.8429 EELEC = -37783.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.5025 VIRIAL = 3395.5578 VOLUME = 95404.2434 Density = 1.0429 Ewald error estimate: 0.9895E-05 ------------------------------------------------------------------------------ NSTEP = 13500 TIME(PS) = 47.000 TEMP(K) = 297.90 PRESS = 1.3 Etot = -27573.7345 EKtot = 5783.3130 EPtot = -33357.0475 BOND = 159.1410 ANGLE = 339.6016 DIHED = 450.7168 1-4 NB = 157.1646 1-4 EEL = -371.9980 VDWAALS = 3903.2250 EELEC = -37994.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2676.5847 VIRIAL = 2673.8843 VOLUME = 95326.5153 Density = 1.0437 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ NSTEP = 13600 TIME(PS) = 47.200 TEMP(K) = 301.93 PRESS = -36.0 Etot = -27568.4325 EKtot = 5861.6232 EPtot = -33430.0556 BOND = 146.8915 ANGLE = 355.6828 DIHED = 444.5724 1-4 NB = 172.9325 1-4 EEL = -360.7406 VDWAALS = 3747.8418 EELEC = -37937.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.8530 VIRIAL = 2764.9035 VOLUME = 95374.6695 Density = 1.0432 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ NSTEP = 13700 TIME(PS) = 47.400 TEMP(K) = 302.30 PRESS = -6.9 Etot = -27567.6650 EKtot = 5868.8960 EPtot = -33436.5611 BOND = 150.7866 ANGLE = 324.8035 DIHED = 464.8108 1-4 NB = 164.1886 1-4 EEL = -358.4584 VDWAALS = 3922.4500 EELEC = -38105.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2670.6023 VIRIAL = 2684.7822 VOLUME = 95305.9707 Density = 1.0440 Ewald error estimate: 0.2354E-03 ------------------------------------------------------------------------------ NSTEP = 13800 TIME(PS) = 47.600 TEMP(K) = 303.03 PRESS = -16.6 Etot = -27587.4024 EKtot = 5882.9463 EPtot = -33470.3487 BOND = 145.5916 ANGLE = 315.5590 DIHED = 465.0592 1-4 NB = 157.7875 1-4 EEL = -339.5833 VDWAALS = 3846.2932 EELEC = -38061.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2695.2751 VIRIAL = 2729.3113 VOLUME = 95238.0304 Density = 1.0447 Ewald error estimate: 0.6196E-04 ------------------------------------------------------------------------------ NSTEP = 13900 TIME(PS) = 47.800 TEMP(K) = 301.93 PRESS = -344.2 Etot = -27587.5685 EKtot = 5861.5440 EPtot = -33449.1125 BOND = 162.8486 ANGLE = 344.6688 DIHED = 465.7222 1-4 NB = 176.3544 1-4 EEL = -381.2326 VDWAALS = 3731.3240 EELEC = -37948.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.3724 VIRIAL = 3414.8556 VOLUME = 95195.1323 Density = 1.0452 Ewald error estimate: 0.2770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005318 0.04(Removed) NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 299.23 PRESS = 264.5 Etot = -27526.9417 EKtot = 5809.1852 EPtot = -33336.1269 BOND = 169.4083 ANGLE = 339.5159 DIHED = 472.6316 1-4 NB = 160.3036 1-4 EEL = -368.1007 VDWAALS = 3854.2684 EELEC = -37964.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2665.3610 VIRIAL = 2121.5687 VOLUME = 95216.6886 Density = 1.0450 Ewald error estimate: 0.1112E-03 ------------------------------------------------------------------------------ NSTEP = 14100 TIME(PS) = 48.200 TEMP(K) = 302.95 PRESS = -13.4 Etot = -27519.4858 EKtot = 5881.4609 EPtot = -33400.9468 BOND = 149.3912 ANGLE = 316.3426 DIHED = 475.6831 1-4 NB = 171.1678 1-4 EEL = -338.9902 VDWAALS = 3827.9377 EELEC = -38002.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.1214 VIRIAL = 2707.7226 VOLUME = 95287.4729 Density = 1.0442 Ewald error estimate: 0.7036E-04 ------------------------------------------------------------------------------ NSTEP = 14200 TIME(PS) = 48.400 TEMP(K) = 304.81 PRESS = 167.7 Etot = -27450.1463 EKtot = 5917.6193 EPtot = -33367.7655 BOND = 161.1517 ANGLE = 331.5771 DIHED = 453.8914 1-4 NB = 167.7761 1-4 EEL = -362.9195 VDWAALS = 3879.4215 EELEC = -37998.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2734.4461 VIRIAL = 2388.8730 VOLUME = 95413.6839 Density = 1.0428 Ewald error estimate: 0.1003E-03 ------------------------------------------------------------------------------ NSTEP = 14300 TIME(PS) = 48.600 TEMP(K) = 301.23 PRESS = 71.9 Etot = -27495.9773 EKtot = 5847.9682 EPtot = -33343.9456 BOND = 161.2681 ANGLE = 328.5710 DIHED = 456.3095 1-4 NB = 178.3728 1-4 EEL = -362.0452 VDWAALS = 3862.6169 EELEC = -37969.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2689.9900 VIRIAL = 2541.7703 VOLUME = 95444.1278 Density = 1.0425 Ewald error estimate: 0.9220E-04 ------------------------------------------------------------------------------ NSTEP = 14400 TIME(PS) = 48.800 TEMP(K) = 298.61 PRESS = -346.3 Etot = -27530.1661 EKtot = 5797.2624 EPtot = -33327.4285 BOND = 151.4705 ANGLE = 331.5517 DIHED = 466.7990 1-4 NB = 178.4273 1-4 EEL = -347.2377 VDWAALS = 3736.5158 EELEC = -37844.9551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.3231 VIRIAL = 3392.1101 VOLUME = 95454.4949 Density = 1.0423 Ewald error estimate: 0.3658E-04 ------------------------------------------------------------------------------ NSTEP = 14500 TIME(PS) = 49.000 TEMP(K) = 297.70 PRESS = -134.0 Etot = -27593.2198 EKtot = 5779.4250 EPtot = -33372.6448 BOND = 162.3883 ANGLE = 342.2442 DIHED = 459.6089 1-4 NB = 167.2435 1-4 EEL = -345.3977 VDWAALS = 3751.6759 EELEC = -37910.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.4361 VIRIAL = 2935.4529 VOLUME = 95426.2413 Density = 1.0427 Ewald error estimate: 0.2792E-03 ------------------------------------------------------------------------------ NSTEP = 14600 TIME(PS) = 49.200 TEMP(K) = 297.59 PRESS = -159.1 Etot = -27579.2415 EKtot = 5777.4444 EPtot = -33356.6859 BOND = 162.0912 ANGLE = 344.1338 DIHED = 451.6285 1-4 NB = 166.1480 1-4 EEL = -337.0647 VDWAALS = 3795.7519 EELEC = -37939.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.3116 VIRIAL = 3036.7790 VOLUME = 95341.0803 Density = 1.0436 Ewald error estimate: 0.7578E-04 ------------------------------------------------------------------------------ NSTEP = 14700 TIME(PS) = 49.400 TEMP(K) = 297.86 PRESS = -242.4 Etot = -27593.8521 EKtot = 5782.6775 EPtot = -33376.5296 BOND = 149.8114 ANGLE = 341.7882 DIHED = 462.6265 1-4 NB = 165.1010 1-4 EEL = -342.3156 VDWAALS = 3780.4847 EELEC = -37934.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.3888 VIRIAL = 3208.5597 VOLUME = 95372.4699 Density = 1.0432 Ewald error estimate: 0.2499E-03 ------------------------------------------------------------------------------ NSTEP = 14800 TIME(PS) = 49.600 TEMP(K) = 300.11 PRESS = -220.5 Etot = -27615.5690 EKtot = 5826.2073 EPtot = -33441.7764 BOND = 136.6549 ANGLE = 340.8101 DIHED = 461.1315 1-4 NB = 167.3761 1-4 EEL = -359.3362 VDWAALS = 3833.1884 EELEC = -38021.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2703.9632 VIRIAL = 3157.8591 VOLUME = 95353.7916 Density = 1.0434 Ewald error estimate: 0.9978E-04 ------------------------------------------------------------------------------ NSTEP = 14900 TIME(PS) = 49.800 TEMP(K) = 298.61 PRESS = 132.5 Etot = -27709.1128 EKtot = 5797.1486 EPtot = -33506.2614 BOND = 155.6320 ANGLE = 360.7995 DIHED = 446.0215 1-4 NB = 167.0317 1-4 EEL = -366.8919 VDWAALS = 3891.4746 EELEC = -38160.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.0242 VIRIAL = 2399.3309 VOLUME = 95337.3386 Density = 1.0436 Ewald error estimate: 0.5268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006435 0.06(Removed) NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 298.28 PRESS = -24.9 Etot = -27805.7390 EKtot = 5790.8564 EPtot = -33596.5954 BOND = 148.6076 ANGLE = 329.7625 DIHED = 462.6728 1-4 NB = 169.8477 1-4 EEL = -327.8347 VDWAALS = 3971.3383 EELEC = -38350.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2695.5272 VIRIAL = 2746.8199 VOLUME = 95404.0207 Density = 1.0429 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ NSTEP = 15100 TIME(PS) = 50.200 TEMP(K) = 296.27 PRESS = 369.5 Etot = -27738.0914 EKtot = 5751.6745 EPtot = -33489.7658 BOND = 152.6174 ANGLE = 344.4189 DIHED = 458.4880 1-4 NB = 169.2907 1-4 EEL = -361.0486 VDWAALS = 4044.1900 EELEC = -38297.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2662.0647 VIRIAL = 1900.3706 VOLUME = 95464.3923 Density = 1.0422 Ewald error estimate: 0.1794E-03 ------------------------------------------------------------------------------ NSTEP = 15200 TIME(PS) = 50.400 TEMP(K) = 298.88 PRESS = 413.8 Etot = -27707.8632 EKtot = 5802.5140 EPtot = -33510.3773 BOND = 151.6103 ANGLE = 334.4789 DIHED = 451.1728 1-4 NB = 170.7433 1-4 EEL = -328.2373 VDWAALS = 4035.4751 EELEC = -38325.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2656.0723 VIRIAL = 1802.0595 VOLUME = 95578.0533 Density = 1.0410 Ewald error estimate: 0.1482E-03 ------------------------------------------------------------------------------ NSTEP = 15300 TIME(PS) = 50.600 TEMP(K) = 298.51 PRESS = 11.1 Etot = -27810.5566 EKtot = 5795.3272 EPtot = -33605.8838 BOND = 138.9461 ANGLE = 332.1067 DIHED = 471.7135 1-4 NB = 172.7305 1-4 EEL = -347.8207 VDWAALS = 3964.0356 EELEC = -38337.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2621.2719 VIRIAL = 2598.2599 VOLUME = 95634.3590 Density = 1.0404 Ewald error estimate: 0.1397E-03 ------------------------------------------------------------------------------ NSTEP = 15400 TIME(PS) = 50.800 TEMP(K) = 297.15 PRESS = -230.6 Etot = -27848.1844 EKtot = 5768.8844 EPtot = -33617.0688 BOND = 149.2216 ANGLE = 308.6976 DIHED = 469.7285 1-4 NB = 170.6605 1-4 EEL = -349.3473 VDWAALS = 3879.3594 EELEC = -38245.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2651.7071 VIRIAL = 3128.3243 VOLUME = 95706.9764 Density = 1.0396 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ NSTEP = 15500 TIME(PS) = 51.000 TEMP(K) = 297.33 PRESS = 153.7 Etot = -27893.8401 EKtot = 5772.3234 EPtot = -33666.1635 BOND = 153.5105 ANGLE = 318.9284 DIHED = 462.5159 1-4 NB = 166.8430 1-4 EEL = -351.0708 VDWAALS = 3945.4960 EELEC = -38362.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.1957 VIRIAL = 2368.3284 VOLUME = 95756.9598 Density = 1.0391 Ewald error estimate: 0.7714E-04 ------------------------------------------------------------------------------ NSTEP = 15600 TIME(PS) = 51.200 TEMP(K) = 298.34 PRESS = 210.5 Etot = -27833.0982 EKtot = 5791.9142 EPtot = -33625.0125 BOND = 130.7053 ANGLE = 329.4161 DIHED = 454.8165 1-4 NB = 166.2669 1-4 EEL = -325.3403 VDWAALS = 3987.8280 EELEC = -38368.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.6839 VIRIAL = 2243.4900 VOLUME = 95748.6784 Density = 1.0391 Ewald error estimate: 0.3813E-04 ------------------------------------------------------------------------------ NSTEP = 15700 TIME(PS) = 51.400 TEMP(K) = 297.38 PRESS = -394.2 Etot = -27771.5757 EKtot = 5773.2254 EPtot = -33544.8010 BOND = 151.4982 ANGLE = 324.3485 DIHED = 454.8278 1-4 NB = 172.3702 1-4 EEL = -356.7251 VDWAALS = 3864.1528 EELEC = -38155.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2615.0780 VIRIAL = 3430.0992 VOLUME = 95755.9306 Density = 1.0391 Ewald error estimate: 0.2136E-04 ------------------------------------------------------------------------------ NSTEP = 15800 TIME(PS) = 51.600 TEMP(K) = 301.01 PRESS = 106.8 Etot = -27653.3634 EKtot = 5843.7245 EPtot = -33497.0878 BOND = 139.9325 ANGLE = 331.7124 DIHED = 456.2360 1-4 NB = 168.0798 1-4 EEL = -346.6851 VDWAALS = 3939.0796 EELEC = -38185.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2668.6146 VIRIAL = 2447.6052 VOLUME = 95799.0701 Density = 1.0386 Ewald error estimate: 0.1821E-03 ------------------------------------------------------------------------------ NSTEP = 15900 TIME(PS) = 51.800 TEMP(K) = 300.31 PRESS = 93.6 Etot = -27735.0902 EKtot = 5830.1814 EPtot = -33565.2716 BOND = 147.6059 ANGLE = 332.5428 DIHED = 454.3246 1-4 NB = 171.4398 1-4 EEL = -358.3064 VDWAALS = 3921.7928 EELEC = -38234.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.4536 VIRIAL = 2484.8099 VOLUME = 95840.3871 Density = 1.0382 Ewald error estimate: 0.7719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006571 0.07(Removed) NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 299.20 PRESS = -425.0 Etot = -27806.9403 EKtot = 5808.6884 EPtot = -33615.6288 BOND = 162.1001 ANGLE = 303.2831 DIHED = 464.3170 1-4 NB = 169.1920 1-4 EEL = -362.4562 VDWAALS = 3865.8320 EELEC = -38217.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2694.1351 VIRIAL = 3573.9237 VOLUME = 95868.5075 Density = 1.0378 Ewald error estimate: 0.1382E-03 ------------------------------------------------------------------------------ NSTEP = 16100 TIME(PS) = 52.200 TEMP(K) = 295.42 PRESS = -119.8 Etot = -27879.5247 EKtot = 5735.3393 EPtot = -33614.8639 BOND = 165.0233 ANGLE = 356.5639 DIHED = 456.8080 1-4 NB = 164.3057 1-4 EEL = -388.9666 VDWAALS = 3896.9217 EELEC = -38265.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2593.3034 VIRIAL = 2840.9283 VOLUME = 95750.4275 Density = 1.0391 Ewald error estimate: 0.6948E-04 ------------------------------------------------------------------------------ NSTEP = 16200 TIME(PS) = 52.400 TEMP(K) = 297.51 PRESS = 192.6 Etot = -27821.3242 EKtot = 5775.8161 EPtot = -33597.1403 BOND = 168.5460 ANGLE = 354.8180 DIHED = 457.3863 1-4 NB = 167.1888 1-4 EEL = -367.2505 VDWAALS = 4066.9410 EELEC = -38444.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.6920 VIRIAL = 2254.4449 VOLUME = 95760.8143 Density = 1.0390 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ NSTEP = 16300 TIME(PS) = 52.600 TEMP(K) = 301.31 PRESS = 415.2 Etot = -27743.9082 EKtot = 5849.5784 EPtot = -33593.4866 BOND = 174.9673 ANGLE = 331.3256 DIHED = 473.5746 1-4 NB = 161.3530 1-4 EEL = -353.8930 VDWAALS = 4019.9640 EELEC = -38400.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.3846 VIRIAL = 1824.1309 VOLUME = 95743.4574 Density = 1.0392 Ewald error estimate: 0.9452E-04 ------------------------------------------------------------------------------ NSTEP = 16400 TIME(PS) = 52.800 TEMP(K) = 294.89 PRESS = -206.7 Etot = -27744.5584 EKtot = 5724.8823 EPtot = -33469.4407 BOND = 162.5985 ANGLE = 353.2781 DIHED = 455.7921 1-4 NB = 170.9842 1-4 EEL = -342.5398 VDWAALS = 3856.8108 EELEC = -38126.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2677.5913 VIRIAL = 3104.7666 VOLUME = 95725.9987 Density = 1.0394 Ewald error estimate: 0.1927E-03 ------------------------------------------------------------------------------ NSTEP = 16500 TIME(PS) = 53.000 TEMP(K) = 297.62 PRESS = 89.5 Etot = -27738.7742 EKtot = 5778.0315 EPtot = -33516.8057 BOND = 160.5456 ANGLE = 314.3075 DIHED = 481.7307 1-4 NB = 162.4432 1-4 EEL = -336.0968 VDWAALS = 3948.5137 EELEC = -38248.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2660.1168 VIRIAL = 2475.0223 VOLUME = 95733.4887 Density = 1.0393 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ NSTEP = 16600 TIME(PS) = 53.200 TEMP(K) = 304.30 PRESS = 123.9 Etot = -27766.2146 EKtot = 5907.5519 EPtot = -33673.7664 BOND = 145.3879 ANGLE = 327.1398 DIHED = 454.5372 1-4 NB = 178.7171 1-4 EEL = -346.5257 VDWAALS = 4059.5749 EELEC = -38492.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2777.4307 VIRIAL = 2521.3577 VOLUME = 95718.4110 Density = 1.0395 Ewald error estimate: 0.1814E-03 ------------------------------------------------------------------------------ NSTEP = 16700 TIME(PS) = 53.400 TEMP(K) = 298.51 PRESS = 145.0 Etot = -27852.9585 EKtot = 5795.2253 EPtot = -33648.1838 BOND = 155.6060 ANGLE = 327.5353 DIHED = 448.4947 1-4 NB = 161.9427 1-4 EEL = -340.9335 VDWAALS = 3932.8412 EELEC = -38333.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2670.4194 VIRIAL = 2370.5379 VOLUME = 95797.5214 Density = 1.0386 Ewald error estimate: 0.1013E-03 ------------------------------------------------------------------------------ NSTEP = 16800 TIME(PS) = 53.600 TEMP(K) = 293.88 PRESS = 52.6 Etot = -27903.9611 EKtot = 5705.4231 EPtot = -33609.3842 BOND = 158.3573 ANGLE = 355.6926 DIHED = 455.2879 1-4 NB = 167.9291 1-4 EEL = -346.6727 VDWAALS = 3943.5152 EELEC = -38343.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2594.5613 VIRIAL = 2485.8144 VOLUME = 95783.7103 Density = 1.0388 Ewald error estimate: 0.2022E-03 ------------------------------------------------------------------------------ NSTEP = 16900 TIME(PS) = 53.800 TEMP(K) = 295.12 PRESS = 70.2 Etot = -27922.7455 EKtot = 5729.4095 EPtot = -33652.1550 BOND = 158.1135 ANGLE = 335.2493 DIHED = 466.5415 1-4 NB = 168.9548 1-4 EEL = -338.0660 VDWAALS = 3956.3765 EELEC = -38399.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2640.4833 VIRIAL = 2495.4031 VOLUME = 95757.0360 Density = 1.0391 Ewald error estimate: 0.2856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006744 0.07(Removed) NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 296.93 PRESS = -399.0 Etot = -27861.7246 EKtot = 5764.5213 EPtot = -33626.2458 BOND = 178.0840 ANGLE = 344.0004 DIHED = 464.0847 1-4 NB = 159.8799 1-4 EEL = -362.4861 VDWAALS = 3827.6796 EELEC = -38237.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2632.9952 VIRIAL = 3457.4974 VOLUME = 95709.8923 Density = 1.0396 Ewald error estimate: 0.7847E-04 ------------------------------------------------------------------------------ NSTEP = 17100 TIME(PS) = 54.200 TEMP(K) = 300.77 PRESS = -396.7 Etot = -27821.1388 EKtot = 5839.1208 EPtot = -33660.2596 BOND = 178.1798 ANGLE = 330.3992 DIHED = 455.3740 1-4 NB = 166.8581 1-4 EEL = -351.1557 VDWAALS = 3796.5921 EELEC = -38236.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.4021 VIRIAL = 3471.3229 VOLUME = 95607.4634 Density = 1.0407 Ewald error estimate: 0.6254E-04 ------------------------------------------------------------------------------ NSTEP = 17200 TIME(PS) = 54.400 TEMP(K) = 301.19 PRESS = 228.2 Etot = -27750.4932 EKtot = 5847.2046 EPtot = -33597.6978 BOND = 150.8349 ANGLE = 339.6957 DIHED = 462.2799 1-4 NB = 170.8735 1-4 EEL = -348.4916 VDWAALS = 4014.0474 EELEC = -38386.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2728.1882 VIRIAL = 2257.3413 VOLUME = 95571.6717 Density = 1.0411 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ NSTEP = 17300 TIME(PS) = 54.600 TEMP(K) = 300.50 PRESS = -133.4 Etot = -27733.1047 EKtot = 5833.8043 EPtot = -33566.9090 BOND = 157.4637 ANGLE = 309.3550 DIHED = 456.5886 1-4 NB = 169.3268 1-4 EEL = -349.9247 VDWAALS = 3864.1666 EELEC = -38173.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.6842 VIRIAL = 2939.9453 VOLUME = 95582.0279 Density = 1.0410 Ewald error estimate: 0.2513E-03 ------------------------------------------------------------------------------ NSTEP = 17400 TIME(PS) = 54.800 TEMP(K) = 296.71 PRESS = -133.4 Etot = -27738.2871 EKtot = 5760.3431 EPtot = -33498.6301 BOND = 154.7037 ANGLE = 352.9093 DIHED = 456.7640 1-4 NB = 158.9576 1-4 EEL = -354.7736 VDWAALS = 3904.3516 EELEC = -38171.5427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2673.9872 VIRIAL = 2949.1816 VOLUME = 95567.8837 Density = 1.0411 Ewald error estimate: 0.1299E-03 ------------------------------------------------------------------------------ NSTEP = 17500 TIME(PS) = 55.000 TEMP(K) = 295.42 PRESS = -76.6 Etot = -27731.2787 EKtot = 5735.2242 EPtot = -33466.5030 BOND = 154.1260 ANGLE = 330.8293 DIHED = 459.1598 1-4 NB = 162.7782 1-4 EEL = -353.4704 VDWAALS = 3885.7546 EELEC = -38105.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2632.6469 VIRIAL = 2790.5546 VOLUME = 95537.9383 Density = 1.0414 Ewald error estimate: 0.1500E-03 ------------------------------------------------------------------------------ NSTEP = 17600 TIME(PS) = 55.200 TEMP(K) = 294.90 PRESS = -517.6 Etot = -27771.1457 EKtot = 5725.1660 EPtot = -33496.3117 BOND = 170.0528 ANGLE = 350.4897 DIHED = 454.2126 1-4 NB = 170.4063 1-4 EEL = -367.8388 VDWAALS = 3713.2343 EELEC = -37986.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2656.5562 VIRIAL = 3723.4230 VOLUME = 95458.2581 Density = 1.0423 Ewald error estimate: 0.1139E-03 ------------------------------------------------------------------------------ NSTEP = 17700 TIME(PS) = 55.400 TEMP(K) = 299.15 PRESS = -289.6 Etot = -27734.7781 EKtot = 5807.6759 EPtot = -33542.4540 BOND = 150.7094 ANGLE = 338.3398 DIHED = 459.1347 1-4 NB = 157.4995 1-4 EEL = -338.0237 VDWAALS = 3709.1262 EELEC = -38019.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2635.5867 VIRIAL = 3231.5197 VOLUME = 95313.6662 Density = 1.0439 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ NSTEP = 17800 TIME(PS) = 55.600 TEMP(K) = 300.92 PRESS = -78.4 Etot = -27652.7028 EKtot = 5841.9663 EPtot = -33494.6691 BOND = 163.3203 ANGLE = 345.9006 DIHED = 461.5502 1-4 NB = 169.3970 1-4 EEL = -351.1762 VDWAALS = 3784.6850 EELEC = -38068.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2705.1185 VIRIAL = 2866.3208 VOLUME = 95215.7481 Density = 1.0450 Ewald error estimate: 0.1306E-03 ------------------------------------------------------------------------------ NSTEP = 17900 TIME(PS) = 55.800 TEMP(K) = 297.68 PRESS = -273.9 Etot = -27641.9571 EKtot = 5779.0262 EPtot = -33420.9833 BOND = 158.8882 ANGLE = 347.9239 DIHED = 462.2197 1-4 NB = 162.7091 1-4 EEL = -362.2746 VDWAALS = 3731.1879 EELEC = -37921.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2665.3078 VIRIAL = 3229.0120 VOLUME = 95306.3202 Density = 1.0440 Ewald error estimate: 0.6701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005082 0.04(Removed) NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 299.14 PRESS = -332.6 Etot = -27654.3905 EKtot = 5807.5432 EPtot = -33461.9337 BOND = 158.2896 ANGLE = 363.5823 DIHED = 468.1473 1-4 NB = 169.2396 1-4 EEL = -375.9871 VDWAALS = 3802.8652 EELEC = -38048.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.8486 VIRIAL = 3364.2205 VOLUME = 95169.8245 Density = 1.0455 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ NSTEP = 18100 TIME(PS) = 56.200 TEMP(K) = 303.38 PRESS = -406.0 Etot = -27570.0012 EKtot = 5889.8310 EPtot = -33459.8322 BOND = 157.0821 ANGLE = 339.0726 DIHED = 463.1698 1-4 NB = 166.3855 1-4 EEL = -376.3126 VDWAALS = 3769.2556 EELEC = -37978.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2688.8813 VIRIAL = 3523.2015 VOLUME = 95165.0395 Density = 1.0455 Ewald error estimate: 0.4286E-04 ------------------------------------------------------------------------------ NSTEP = 18200 TIME(PS) = 56.400 TEMP(K) = 301.08 PRESS = 104.4 Etot = -27605.3950 EKtot = 5845.1718 EPtot = -33450.5669 BOND = 152.3728 ANGLE = 329.9724 DIHED = 467.9195 1-4 NB = 170.0450 1-4 EEL = -333.5853 VDWAALS = 3907.9677 EELEC = -38145.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.6215 VIRIAL = 2460.1053 VOLUME = 95194.1453 Density = 1.0452 Ewald error estimate: 0.9094E-04 ------------------------------------------------------------------------------ NSTEP = 18300 TIME(PS) = 56.600 TEMP(K) = 300.93 PRESS = 470.1 Etot = -27700.5135 EKtot = 5842.1813 EPtot = -33542.6948 BOND = 168.1357 ANGLE = 331.6110 DIHED = 458.9586 1-4 NB = 162.6582 1-4 EEL = -339.6717 VDWAALS = 4044.2433 EELEC = -38368.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.4105 VIRIAL = 1696.3225 VOLUME = 95271.0135 Density = 1.0444 Ewald error estimate: 0.1443E-03 ------------------------------------------------------------------------------ NSTEP = 18400 TIME(PS) = 56.800 TEMP(K) = 302.53 PRESS = 348.4 Etot = -27624.9255 EKtot = 5873.2500 EPtot = -33498.1755 BOND = 155.2646 ANGLE = 327.8894 DIHED = 455.7250 1-4 NB = 164.1076 1-4 EEL = -363.9711 VDWAALS = 3930.9291 EELEC = -38168.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2689.9849 VIRIAL = 1972.7961 VOLUME = 95345.9628 Density = 1.0435 Ewald error estimate: 0.1594E-03 ------------------------------------------------------------------------------ NSTEP = 18500 TIME(PS) = 57.000 TEMP(K) = 295.32 PRESS = 111.4 Etot = -27648.6224 EKtot = 5733.2359 EPtot = -33381.8583 BOND = 151.1183 ANGLE = 343.7974 DIHED = 448.5189 1-4 NB = 169.9113 1-4 EEL = -362.2642 VDWAALS = 3831.8714 EELEC = -37964.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2623.2026 VIRIAL = 2393.9097 VOLUME = 95370.3285 Density = 1.0433 Ewald error estimate: 0.1091E-03 ------------------------------------------------------------------------------ NSTEP = 18600 TIME(PS) = 57.200 TEMP(K) = 303.07 PRESS = 157.9 Etot = -27617.1442 EKtot = 5883.7451 EPtot = -33500.8894 BOND = 164.1501 ANGLE = 342.5951 DIHED = 456.4896 1-4 NB = 163.6618 1-4 EEL = -349.6078 VDWAALS = 3876.8221 EELEC = -38155.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.2706 VIRIAL = 2338.3333 VOLUME = 95330.9830 Density = 1.0437 Ewald error estimate: 0.2528E-04 ------------------------------------------------------------------------------ NSTEP = 18700 TIME(PS) = 57.400 TEMP(K) = 295.93 PRESS = 164.5 Etot = -27583.8954 EKtot = 5745.1799 EPtot = -33329.0753 BOND = 150.1154 ANGLE = 354.8051 DIHED = 450.3289 1-4 NB = 174.1526 1-4 EEL = -343.4356 VDWAALS = 3835.4924 EELEC = -37950.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.4305 VIRIAL = 2320.6904 VOLUME = 95361.6711 Density = 1.0434 Ewald error estimate: 0.1593E-03 ------------------------------------------------------------------------------ NSTEP = 18800 TIME(PS) = 57.600 TEMP(K) = 300.62 PRESS = -208.6 Etot = -27607.8069 EKtot = 5836.1060 EPtot = -33443.9129 BOND = 158.0391 ANGLE = 304.2928 DIHED = 454.4562 1-4 NB = 171.3013 1-4 EEL = -342.1809 VDWAALS = 3753.0015 EELEC = -37942.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2642.1902 VIRIAL = 3071.5665 VOLUME = 95355.4738 Density = 1.0434 Ewald error estimate: 0.7009E-04 ------------------------------------------------------------------------------ NSTEP = 18900 TIME(PS) = 57.800 TEMP(K) = 305.65 PRESS = -149.1 Etot = -27592.9544 EKtot = 5933.7788 EPtot = -33526.7331 BOND = 158.8630 ANGLE = 324.3544 DIHED = 461.1293 1-4 NB = 176.6031 1-4 EEL = -339.4835 VDWAALS = 3814.8322 EELEC = -38123.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2716.6722 VIRIAL = 3023.8417 VOLUME = 95390.0223 Density = 1.0431 Ewald error estimate: 0.5357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003835 0.02(Removed) NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 302.68 PRESS = -286.1 Etot = -27568.3222 EKtot = 5876.1531 EPtot = -33444.4753 BOND = 144.1108 ANGLE = 330.1771 DIHED = 465.8968 1-4 NB = 174.2861 1-4 EEL = -318.3669 VDWAALS = 3814.3362 EELEC = -38054.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2750.1263 VIRIAL = 3339.3772 VOLUME = 95396.9814 Density = 1.0430 Ewald error estimate: 0.6551E-04 ------------------------------------------------------------------------------ NSTEP = 19100 TIME(PS) = 58.200 TEMP(K) = 304.94 PRESS = -221.1 Etot = -27514.0012 EKtot = 5920.0218 EPtot = -33434.0230 BOND = 159.8036 ANGLE = 345.2424 DIHED = 463.9876 1-4 NB = 164.6850 1-4 EEL = -342.7472 VDWAALS = 3830.9442 EELEC = -38055.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.1151 VIRIAL = 3129.4154 VOLUME = 95380.9572 Density = 1.0432 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ NSTEP = 19200 TIME(PS) = 58.400 TEMP(K) = 301.29 PRESS = -363.8 Etot = -27599.3547 EKtot = 5849.1510 EPtot = -33448.5058 BOND = 153.7184 ANGLE = 340.4067 DIHED = 467.2758 1-4 NB = 167.6850 1-4 EEL = -346.8653 VDWAALS = 3710.3953 EELEC = -37941.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2691.4799 VIRIAL = 3440.3016 VOLUME = 95322.0551 Density = 1.0438 Ewald error estimate: 0.6628E-04 ------------------------------------------------------------------------------ NSTEP = 19300 TIME(PS) = 58.600 TEMP(K) = 301.63 PRESS = 302.7 Etot = -27624.1221 EKtot = 5855.7678 EPtot = -33479.8900 BOND = 145.0164 ANGLE = 338.7346 DIHED = 461.3374 1-4 NB = 169.0544 1-4 EEL = -349.0294 VDWAALS = 3883.9901 EELEC = -38128.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.0611 VIRIAL = 2036.3247 VOLUME = 95278.8542 Density = 1.0443 Ewald error estimate: 0.4141E-04 ------------------------------------------------------------------------------ NSTEP = 19400 TIME(PS) = 58.800 TEMP(K) = 305.30 PRESS = -172.9 Etot = -27565.6490 EKtot = 5927.0929 EPtot = -33492.7419 BOND = 159.7394 ANGLE = 319.3673 DIHED = 454.7759 1-4 NB = 170.6767 1-4 EEL = -366.0558 VDWAALS = 3777.6056 EELEC = -38008.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.9072 VIRIAL = 3063.4927 VOLUME = 95225.5850 Density = 1.0449 Ewald error estimate: 0.7584E-04 ------------------------------------------------------------------------------ NSTEP = 19500 TIME(PS) = 59.000 TEMP(K) = 302.47 PRESS = 87.0 Etot = -27570.3033 EKtot = 5872.0799 EPtot = -33442.3832 BOND = 158.8125 ANGLE = 342.4893 DIHED = 445.9846 1-4 NB = 176.3527 1-4 EEL = -323.5592 VDWAALS = 3773.7626 EELEC = -38016.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2728.6343 VIRIAL = 2549.8381 VOLUME = 95225.9248 Density = 1.0448 Ewald error estimate: 0.3614E-04 ------------------------------------------------------------------------------ NSTEP = 19600 TIME(PS) = 59.200 TEMP(K) = 305.00 PRESS = 206.3 Etot = -27558.1736 EKtot = 5921.3036 EPtot = -33479.4772 BOND = 149.1727 ANGLE = 353.7703 DIHED = 448.6860 1-4 NB = 169.8909 1-4 EEL = -355.8587 VDWAALS = 3919.2852 EELEC = -38164.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2748.4409 VIRIAL = 2323.9823 VOLUME = 95305.3675 Density = 1.0440 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ NSTEP = 19700 TIME(PS) = 59.400 TEMP(K) = 301.65 PRESS = -526.5 Etot = -27607.0341 EKtot = 5856.2514 EPtot = -33463.2855 BOND = 169.4355 ANGLE = 352.8370 DIHED = 449.9265 1-4 NB = 168.2545 1-4 EEL = -368.7603 VDWAALS = 3771.0357 EELEC = -38006.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2722.0442 VIRIAL = 3806.5544 VOLUME = 95402.6840 Density = 1.0429 Ewald error estimate: 0.2820E-03 ------------------------------------------------------------------------------ NSTEP = 19800 TIME(PS) = 59.600 TEMP(K) = 302.42 PRESS = 53.4 Etot = -27682.7854 EKtot = 5871.2231 EPtot = -33554.0085 BOND = 152.7019 ANGLE = 328.7150 DIHED = 443.4591 1-4 NB = 163.2738 1-4 EEL = -360.9154 VDWAALS = 3885.7952 EELEC = -38167.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2702.9595 VIRIAL = 2593.1269 VOLUME = 95329.9985 Density = 1.0437 Ewald error estimate: 0.7071E-04 ------------------------------------------------------------------------------ NSTEP = 19900 TIME(PS) = 59.800 TEMP(K) = 300.25 PRESS = -125.9 Etot = -27596.4992 EKtot = 5829.0935 EPtot = -33425.5927 BOND = 151.4025 ANGLE = 325.9626 DIHED = 464.4978 1-4 NB = 170.6737 1-4 EEL = -337.3106 VDWAALS = 3801.0706 EELEC = -38001.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2725.6451 VIRIAL = 2984.8621 VOLUME = 95349.5819 Density = 1.0435 Ewald error estimate: 0.2566E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000777 0.00(Removed) NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.30 PRESS = -338.1 Etot = -27659.1011 EKtot = 5830.0271 EPtot = -33489.1282 BOND = 176.0348 ANGLE = 350.6372 DIHED = 456.9997 1-4 NB = 161.7124 1-4 EEL = -380.3002 VDWAALS = 3738.3539 EELEC = -37992.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2763.4172 VIRIAL = 3459.4958 VOLUME = 95356.1207 Density = 1.0434 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ NSTEP = 20100 TIME(PS) = 60.200 TEMP(K) = 302.11 PRESS = -111.3 Etot = -27688.7756 EKtot = 5865.0749 EPtot = -33553.8505 BOND = 167.3168 ANGLE = 346.5689 DIHED = 449.5222 1-4 NB = 172.9063 1-4 EEL = -353.1562 VDWAALS = 3856.4106 EELEC = -38193.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2731.1292 VIRIAL = 2960.5168 VOLUME = 95436.6736 Density = 1.0425 Ewald error estimate: 0.1392E-03 ------------------------------------------------------------------------------ NSTEP = 20200 TIME(PS) = 60.400 TEMP(K) = 296.73 PRESS = 49.3 Etot = -27688.6032 EKtot = 5760.6698 EPtot = -33449.2730 BOND = 170.7819 ANGLE = 328.1548 DIHED = 454.9293 1-4 NB = 162.0348 1-4 EEL = -365.7470 VDWAALS = 3851.3568 EELEC = -38050.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.9044 VIRIAL = 2581.4008 VOLUME = 95399.2625 Density = 1.0430 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ NSTEP = 20300 TIME(PS) = 60.600 TEMP(K) = 302.89 PRESS = -25.1 Etot = -27761.3113 EKtot = 5880.2606 EPtot = -33641.5719 BOND = 159.6431 ANGLE = 334.0302 DIHED = 458.4796 1-4 NB = 176.7510 1-4 EEL = -341.0421 VDWAALS = 3973.4801 EELEC = -38402.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.3421 VIRIAL = 2739.0391 VOLUME = 95448.6272 Density = 1.0424 Ewald error estimate: 0.1074E-03 ------------------------------------------------------------------------------ NSTEP = 20400 TIME(PS) = 60.800 TEMP(K) = 298.66 PRESS = -10.1 Etot = -27837.7004 EKtot = 5798.0989 EPtot = -33635.7992 BOND = 157.2620 ANGLE = 323.5291 DIHED = 461.9665 1-4 NB = 163.0011 1-4 EEL = -357.7644 VDWAALS = 3968.3984 EELEC = -38352.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2669.6593 VIRIAL = 2690.5591 VOLUME = 95449.9069 Density = 1.0424 Ewald error estimate: 0.7389E-04 ------------------------------------------------------------------------------ NSTEP = 20500 TIME(PS) = 61.000 TEMP(K) = 300.10 PRESS = -225.3 Etot = -27773.7045 EKtot = 5826.1866 EPtot = -33599.8911 BOND = 138.9533 ANGLE = 334.0019 DIHED = 462.2635 1-4 NB = 173.6768 1-4 EEL = -352.0934 VDWAALS = 3902.7022 EELEC = -38259.3953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2626.4639 VIRIAL = 3091.0695 VOLUME = 95506.4731 Density = 1.0418 Ewald error estimate: 0.7662E-04 ------------------------------------------------------------------------------ NSTEP = 20600 TIME(PS) = 61.200 TEMP(K) = 295.91 PRESS = 115.6 Etot = -27687.2368 EKtot = 5744.8413 EPtot = -33432.0781 BOND = 166.4553 ANGLE = 331.6464 DIHED = 480.3046 1-4 NB = 166.5243 1-4 EEL = -347.3775 VDWAALS = 3898.3840 EELEC = -38128.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2607.4963 VIRIAL = 2369.0915 VOLUME = 95509.3678 Density = 1.0417 Ewald error estimate: 0.6057E-04 ------------------------------------------------------------------------------ NSTEP = 20700 TIME(PS) = 61.400 TEMP(K) = 300.71 PRESS = -31.8 Etot = -27637.5876 EKtot = 5837.8605 EPtot = -33475.4480 BOND = 165.7471 ANGLE = 369.0794 DIHED = 457.3453 1-4 NB = 165.8724 1-4 EEL = -343.5493 VDWAALS = 3917.1687 EELEC = -38207.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2729.0744 VIRIAL = 2794.6204 VOLUME = 95508.1267 Density = 1.0418 Ewald error estimate: 0.2624E-04 ------------------------------------------------------------------------------ NSTEP = 20800 TIME(PS) = 61.600 TEMP(K) = 296.75 PRESS = 319.1 Etot = -27668.6752 EKtot = 5761.0486 EPtot = -33429.7238 BOND = 148.6883 ANGLE = 336.9527 DIHED = 469.2335 1-4 NB = 171.3842 1-4 EEL = -347.5158 VDWAALS = 3988.6933 EELEC = -38197.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2615.8298 VIRIAL = 1957.6098 VOLUME = 95534.8781 Density = 1.0415 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ NSTEP = 20900 TIME(PS) = 61.800 TEMP(K) = 300.52 PRESS = 145.8 Etot = -27680.3326 EKtot = 5834.2669 EPtot = -33514.5995 BOND = 157.2483 ANGLE = 345.9065 DIHED = 464.8012 1-4 NB = 161.7281 1-4 EEL = -342.8506 VDWAALS = 3960.6492 EELEC = -38262.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.9714 VIRIAL = 2401.1421 VOLUME = 95585.0146 Density = 1.0409 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005672 0.05(Removed) NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 303.92 PRESS = 25.2 Etot = -27683.2163 EKtot = 5900.3304 EPtot = -33583.5467 BOND = 145.1888 ANGLE = 357.9297 DIHED = 454.6180 1-4 NB = 171.6765 1-4 EEL = -370.1401 VDWAALS = 3946.7940 EELEC = -38289.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2696.3566 VIRIAL = 2644.4346 VOLUME = 95595.2018 Density = 1.0408 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ NSTEP = 21100 TIME(PS) = 62.200 TEMP(K) = 296.36 PRESS = -94.6 Etot = -27735.6751 EKtot = 5753.3997 EPtot = -33489.0747 BOND = 150.2580 ANGLE = 349.6607 DIHED = 466.2596 1-4 NB = 172.9270 1-4 EEL = -364.7478 VDWAALS = 3863.3525 EELEC = -38126.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2585.6127 VIRIAL = 2780.7069 VOLUME = 95559.5839 Density = 1.0412 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ NSTEP = 21200 TIME(PS) = 62.400 TEMP(K) = 303.62 PRESS = -46.8 Etot = -27772.7784 EKtot = 5894.4892 EPtot = -33667.2676 BOND = 159.5690 ANGLE = 334.8861 DIHED = 458.6461 1-4 NB = 162.4225 1-4 EEL = -354.7781 VDWAALS = 4053.6275 EELEC = -38481.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.7951 VIRIAL = 2787.4105 VOLUME = 95566.3605 Density = 1.0411 Ewald error estimate: 0.2307E-03 ------------------------------------------------------------------------------ NSTEP = 21300 TIME(PS) = 62.600 TEMP(K) = 297.73 PRESS = -110.8 Etot = -27784.3710 EKtot = 5780.0536 EPtot = -33564.4246 BOND = 148.6014 ANGLE = 314.3605 DIHED = 461.5369 1-4 NB = 170.1564 1-4 EEL = -353.2045 VDWAALS = 3931.7944 EELEC = -38237.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2627.2193 VIRIAL = 2855.8684 VOLUME = 95598.7861 Density = 1.0408 Ewald error estimate: 0.1951E-03 ------------------------------------------------------------------------------ NSTEP = 21400 TIME(PS) = 62.800 TEMP(K) = 299.98 PRESS = -115.2 Etot = -27723.4800 EKtot = 5823.7645 EPtot = -33547.2445 BOND = 165.0468 ANGLE = 350.6185 DIHED = 457.4377 1-4 NB = 156.0932 1-4 EEL = -368.1490 VDWAALS = 3874.9041 EELEC = -38183.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.3479 VIRIAL = 2920.9824 VOLUME = 95543.7678 Density = 1.0414 Ewald error estimate: 0.4275E-04 ------------------------------------------------------------------------------ NSTEP = 21500 TIME(PS) = 63.000 TEMP(K) = 298.17 PRESS = -33.3 Etot = -27732.4763 EKtot = 5788.5389 EPtot = -33521.0152 BOND = 161.1507 ANGLE = 310.7554 DIHED = 449.6917 1-4 NB = 165.0853 1-4 EEL = -360.7904 VDWAALS = 3874.6731 EELEC = -38121.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.5077 VIRIAL = 2752.3305 VOLUME = 95602.1095 Density = 1.0407 Ewald error estimate: 0.5682E-04 ------------------------------------------------------------------------------ NSTEP = 21600 TIME(PS) = 63.200 TEMP(K) = 298.38 PRESS = -301.0 Etot = -27810.2856 EKtot = 5792.7982 EPtot = -33603.0838 BOND = 163.3268 ANGLE = 339.1158 DIHED = 448.9793 1-4 NB = 171.8268 1-4 EEL = -355.7348 VDWAALS = 3896.7949 EELEC = -38267.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.8652 VIRIAL = 3285.7721 VOLUME = 95539.7796 Density = 1.0414 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ NSTEP = 21700 TIME(PS) = 63.400 TEMP(K) = 300.13 PRESS = -60.2 Etot = -27698.3847 EKtot = 5826.6320 EPtot = -33525.0167 BOND = 143.3030 ANGLE = 355.7593 DIHED = 460.4051 1-4 NB = 169.3934 1-4 EEL = -352.6582 VDWAALS = 3854.2907 EELEC = -38155.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.5169 VIRIAL = 2806.8512 VOLUME = 95584.4379 Density = 1.0409 Ewald error estimate: 0.4211E-04 ------------------------------------------------------------------------------ NSTEP = 21800 TIME(PS) = 63.600 TEMP(K) = 297.61 PRESS = 49.4 Etot = -27763.7831 EKtot = 5777.8559 EPtot = -33541.6390 BOND = 148.8715 ANGLE = 309.4984 DIHED = 469.3179 1-4 NB = 168.2488 1-4 EEL = -348.2711 VDWAALS = 3857.3150 EELEC = -38146.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2621.5912 VIRIAL = 2519.6153 VOLUME = 95535.0628 Density = 1.0415 Ewald error estimate: 0.2860E-03 ------------------------------------------------------------------------------ NSTEP = 21900 TIME(PS) = 63.800 TEMP(K) = 297.80 PRESS = -170.1 Etot = -27755.7798 EKtot = 5781.4241 EPtot = -33537.2039 BOND = 148.0555 ANGLE = 348.2045 DIHED = 457.3954 1-4 NB = 169.3668 1-4 EEL = -347.8463 VDWAALS = 3788.3524 EELEC = -38100.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2657.7417 VIRIAL = 3008.3397 VOLUME = 95487.9788 Density = 1.0420 Ewald error estimate: 0.1224E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005973 0.06(Removed) NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.11 PRESS = -91.0 Etot = -27811.4961 EKtot = 5709.8906 EPtot = -33521.3867 BOND = 158.7010 ANGLE = 325.2595 DIHED = 454.3158 1-4 NB = 162.7234 1-4 EEL = -343.2871 VDWAALS = 3864.2031 EELEC = -38143.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2632.0581 VIRIAL = 2819.8428 VOLUME = 95523.6461 Density = 1.0416 Ewald error estimate: 0.4369E-04 ------------------------------------------------------------------------------ NSTEP = 22100 TIME(PS) = 64.200 TEMP(K) = 298.23 PRESS = 6.3 Etot = -27769.8361 EKtot = 5789.8339 EPtot = -33559.6701 BOND = 148.6708 ANGLE = 326.3600 DIHED = 451.8453 1-4 NB = 158.5122 1-4 EEL = -351.1218 VDWAALS = 3809.2169 EELEC = -38103.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2653.1421 VIRIAL = 2640.1938 VOLUME = 95505.9034 Density = 1.0418 Ewald error estimate: 0.1862E-03 ------------------------------------------------------------------------------ NSTEP = 22200 TIME(PS) = 64.400 TEMP(K) = 293.12 PRESS = -213.2 Etot = -27704.4724 EKtot = 5690.6595 EPtot = -33395.1319 BOND = 124.3715 ANGLE = 321.2090 DIHED = 464.2024 1-4 NB = 165.3240 1-4 EEL = -360.5893 VDWAALS = 3775.3451 EELEC = -37884.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2635.1369 VIRIAL = 3074.4412 VOLUME = 95420.9044 Density = 1.0427 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ NSTEP = 22300 TIME(PS) = 64.600 TEMP(K) = 303.17 PRESS = 83.0 Etot = -27572.4254 EKtot = 5885.7804 EPtot = -33458.2058 BOND = 134.4542 ANGLE = 338.2218 DIHED = 454.8134 1-4 NB = 180.6317 1-4 EEL = -356.4247 VDWAALS = 3848.9625 EELEC = -38058.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2703.5707 VIRIAL = 2532.5525 VOLUME = 95401.9067 Density = 1.0429 Ewald error estimate: 0.2252E-05 ------------------------------------------------------------------------------ NSTEP = 22400 TIME(PS) = 64.800 TEMP(K) = 296.76 PRESS = 307.2 Etot = -27573.2445 EKtot = 5761.2114 EPtot = -33334.4559 BOND = 138.1261 ANGLE = 329.1747 DIHED = 463.7700 1-4 NB = 169.3119 1-4 EEL = -347.4665 VDWAALS = 3937.9647 EELEC = -38025.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.6961 VIRIAL = 2067.6803 VOLUME = 95434.9740 Density = 1.0426 Ewald error estimate: 0.1318E-03 ------------------------------------------------------------------------------ NSTEP = 22500 TIME(PS) = 65.000 TEMP(K) = 302.07 PRESS = -134.3 Etot = -27590.4125 EKtot = 5864.4397 EPtot = -33454.8522 BOND = 145.2670 ANGLE = 325.8947 DIHED = 452.1427 1-4 NB = 162.2294 1-4 EEL = -351.4567 VDWAALS = 3861.6814 EELEC = -38050.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2740.8316 VIRIAL = 3017.6041 VOLUME = 95416.1492 Density = 1.0428 Ewald error estimate: 0.7223E-04 ------------------------------------------------------------------------------ NSTEP = 22600 TIME(PS) = 65.200 TEMP(K) = 303.01 PRESS = 254.7 Etot = -27582.8836 EKtot = 5882.6814 EPtot = -33465.5649 BOND = 159.4049 ANGLE = 323.8869 DIHED = 443.1063 1-4 NB = 161.6930 1-4 EEL = -363.3842 VDWAALS = 3869.4999 EELEC = -38059.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2688.1129 VIRIAL = 2163.1819 VOLUME = 95444.4378 Density = 1.0425 Ewald error estimate: 0.1021E-03 ------------------------------------------------------------------------------ NSTEP = 22700 TIME(PS) = 65.400 TEMP(K) = 300.92 PRESS = -259.5 Etot = -27621.9430 EKtot = 5842.0542 EPtot = -33463.9971 BOND = 149.2879 ANGLE = 337.6991 DIHED = 444.7939 1-4 NB = 162.9292 1-4 EEL = -339.7835 VDWAALS = 3779.6442 EELEC = -37998.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.1054 VIRIAL = 3235.8327 VOLUME = 95421.2419 Density = 1.0427 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ NSTEP = 22800 TIME(PS) = 65.600 TEMP(K) = 303.77 PRESS = 421.0 Etot = -27610.7428 EKtot = 5897.4479 EPtot = -33508.1907 BOND = 142.2893 ANGLE = 320.7946 DIHED = 443.4343 1-4 NB = 165.8463 1-4 EEL = -339.5193 VDWAALS = 4000.8114 EELEC = -38241.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.9135 VIRIAL = 1807.1338 VOLUME = 95459.2077 Density = 1.0423 Ewald error estimate: 0.2746E-03 ------------------------------------------------------------------------------ NSTEP = 22900 TIME(PS) = 65.800 TEMP(K) = 302.42 PRESS = -11.9 Etot = -27663.3372 EKtot = 5871.0497 EPtot = -33534.3869 BOND = 151.8041 ANGLE = 329.3031 DIHED = 450.6207 1-4 NB = 161.8836 1-4 EEL = -355.1526 VDWAALS = 3881.9813 EELEC = -38154.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2698.3689 VIRIAL = 2722.9906 VOLUME = 95444.7477 Density = 1.0425 Ewald error estimate: 0.2903E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007428 0.09(Removed) NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 300.13 PRESS = -157.6 Etot = -27606.0866 EKtot = 5826.6677 EPtot = -33432.7543 BOND = 139.5868 ANGLE = 328.8564 DIHED = 458.2275 1-4 NB = 164.9873 1-4 EEL = -349.0999 VDWAALS = 3778.7065 EELEC = -37954.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2648.2663 VIRIAL = 2972.7510 VOLUME = 95363.8770 Density = 1.0433 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ NSTEP = 23100 TIME(PS) = 66.200 TEMP(K) = 296.73 PRESS = 365.0 Etot = -27628.2950 EKtot = 5760.6777 EPtot = -33388.9728 BOND = 159.2271 ANGLE = 334.0688 DIHED = 449.5927 1-4 NB = 165.0546 1-4 EEL = -367.6754 VDWAALS = 3964.8402 EELEC = -38094.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2639.4681 VIRIAL = 1887.5481 VOLUME = 95401.0545 Density = 1.0429 Ewald error estimate: 0.2012E-03 ------------------------------------------------------------------------------ NSTEP = 23200 TIME(PS) = 66.400 TEMP(K) = 295.89 PRESS = -174.2 Etot = -27608.7983 EKtot = 5744.4523 EPtot = -33353.2506 BOND = 191.0976 ANGLE = 312.7402 DIHED = 455.8721 1-4 NB = 164.6150 1-4 EEL = -323.1861 VDWAALS = 3723.7293 EELEC = -37878.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.0093 VIRIAL = 3017.7355 VOLUME = 95394.4978 Density = 1.0430 Ewald error estimate: 0.1124E-03 ------------------------------------------------------------------------------ NSTEP = 23300 TIME(PS) = 66.600 TEMP(K) = 304.13 PRESS = 91.9 Etot = -27548.6916 EKtot = 5904.2434 EPtot = -33452.9350 BOND = 164.4029 ANGLE = 335.0692 DIHED = 465.2895 1-4 NB = 168.3471 1-4 EEL = -349.7591 VDWAALS = 3788.1853 EELEC = -38024.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2753.4923 VIRIAL = 2564.1768 VOLUME = 95438.4522 Density = 1.0425 Ewald error estimate: 0.7803E-04 ------------------------------------------------------------------------------ NSTEP = 23400 TIME(PS) = 66.800 TEMP(K) = 296.87 PRESS = 512.4 Etot = -27595.9836 EKtot = 5763.4256 EPtot = -33359.4092 BOND = 146.8046 ANGLE = 333.6571 DIHED = 453.2348 1-4 NB = 167.7622 1-4 EEL = -340.8819 VDWAALS = 3903.0660 EELEC = -38023.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.0613 VIRIAL = 1623.5687 VOLUME = 95496.6522 Density = 1.0419 Ewald error estimate: 0.1959E-03 ------------------------------------------------------------------------------ NSTEP = 23500 TIME(PS) = 67.000 TEMP(K) = 300.15 PRESS = 351.9 Etot = -27614.4694 EKtot = 5827.0487 EPtot = -33441.5181 BOND = 167.2555 ANGLE = 340.9101 DIHED = 447.8125 1-4 NB = 162.2292 1-4 EEL = -370.6434 VDWAALS = 3855.4590 EELEC = -38044.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2655.0362 VIRIAL = 1929.6393 VOLUME = 95485.7829 Density = 1.0420 Ewald error estimate: 0.3137E-04 ------------------------------------------------------------------------------ NSTEP = 23600 TIME(PS) = 67.200 TEMP(K) = 302.39 PRESS = 10.9 Etot = -27619.8542 EKtot = 5870.5151 EPtot = -33490.3693 BOND = 153.3693 ANGLE = 326.6633 DIHED = 444.4255 1-4 NB = 170.8036 1-4 EEL = -368.4104 VDWAALS = 3843.9326 EELEC = -38061.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2693.0267 VIRIAL = 2670.4583 VOLUME = 95501.8461 Density = 1.0418 Ewald error estimate: 0.1040E-03 ------------------------------------------------------------------------------ NSTEP = 23700 TIME(PS) = 67.400 TEMP(K) = 300.58 PRESS = 99.6 Etot = -27615.0830 EKtot = 5835.3709 EPtot = -33450.4539 BOND = 137.0699 ANGLE = 349.5577 DIHED = 447.1172 1-4 NB = 170.3860 1-4 EEL = -348.1844 VDWAALS = 3815.8083 EELEC = -38022.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.1503 VIRIAL = 2495.8834 VOLUME = 95496.7707 Density = 1.0419 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ NSTEP = 23800 TIME(PS) = 67.600 TEMP(K) = 299.75 PRESS = -239.2 Etot = -27666.4989 EKtot = 5819.3572 EPtot = -33485.8561 BOND = 149.8920 ANGLE = 342.6621 DIHED = 456.7284 1-4 NB = 168.2735 1-4 EEL = -359.3385 VDWAALS = 3782.7863 EELEC = -38026.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.9146 VIRIAL = 3194.5791 VOLUME = 95408.0727 Density = 1.0429 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ NSTEP = 23900 TIME(PS) = 67.800 TEMP(K) = 301.64 PRESS = 6.6 Etot = -27631.6769 EKtot = 5855.9684 EPtot = -33487.6453 BOND = 163.7434 ANGLE = 326.9360 DIHED = 459.7054 1-4 NB = 153.9582 1-4 EEL = -356.0068 VDWAALS = 3872.3551 EELEC = -38108.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.5031 VIRIAL = 2673.8662 VOLUME = 95381.6386 Density = 1.0431 Ewald error estimate: 0.1591E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.005896 0.05(Removed) NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 299.24 PRESS = -177.4 Etot = -27643.0761 EKtot = 5809.4953 EPtot = -33452.5714 BOND = 144.6494 ANGLE = 341.7154 DIHED = 454.7881 1-4 NB = 173.9838 1-4 EEL = -340.7458 VDWAALS = 3906.6427 EELEC = -38133.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2703.3290 VIRIAL = 3068.7830 VOLUME = 95413.7546 Density = 1.0428 Ewald error estimate: 0.1902E-03 ------------------------------------------------------------------------------ NSTEP = 24100 TIME(PS) = 68.200 TEMP(K) = 294.95 PRESS = 17.5 Etot = -27750.6514 EKtot = 5726.0641 EPtot = -33476.7155 BOND = 149.0118 ANGLE = 334.9241 DIHED = 447.8043 1-4 NB = 162.2363 1-4 EEL = -345.8391 VDWAALS = 3896.0443 EELEC = -38120.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2601.1338 VIRIAL = 2565.1604 VOLUME = 95323.3041 Density = 1.0438 Ewald error estimate: 0.1849E-03 ------------------------------------------------------------------------------ NSTEP = 24200 TIME(PS) = 68.400 TEMP(K) = 295.00 PRESS = -129.6 Etot = -27762.1963 EKtot = 5727.1320 EPtot = -33489.3283 BOND = 156.8469 ANGLE = 335.0112 DIHED = 448.9919 1-4 NB = 171.0447 1-4 EEL = -343.4651 VDWAALS = 3889.2034 EELEC = -38146.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2630.5460 VIRIAL = 2897.3480 VOLUME = 95347.1369 Density = 1.0435 Ewald error estimate: 0.9137E-04 ------------------------------------------------------------------------------ NSTEP = 24300 TIME(PS) = 68.600 TEMP(K) = 303.58 PRESS = 290.9 Etot = -27675.0640 EKtot = 5893.6581 EPtot = -33568.7220 BOND = 140.2324 ANGLE = 328.4625 DIHED = 463.1597 1-4 NB = 165.0580 1-4 EEL = -373.1182 VDWAALS = 3955.9504 EELEC = -38248.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2724.3438 VIRIAL = 2125.4298 VOLUME = 95342.0514 Density = 1.0436 Ewald error estimate: 0.1578E-03 ------------------------------------------------------------------------------ NSTEP = 24400 TIME(PS) = 68.800 TEMP(K) = 300.34 PRESS = 427.5 Etot = -27628.8302 EKtot = 5830.7363 EPtot = -33459.5665 BOND = 154.1596 ANGLE = 340.1350 DIHED = 452.5263 1-4 NB = 165.7283 1-4 EEL = -355.6062 VDWAALS = 3946.9122 EELEC = -38163.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.2396 VIRIAL = 1806.0433 VOLUME = 95470.8367 Density = 1.0422 Ewald error estimate: 0.2430E-03 ------------------------------------------------------------------------------ NSTEP = 24500 TIME(PS) = 69.000 TEMP(K) = 301.08 PRESS = -139.8 Etot = -27608.4272 EKtot = 5845.0747 EPtot = -33453.5019 BOND = 147.6893 ANGLE = 366.9154 DIHED = 456.1091 1-4 NB = 166.6264 1-4 EEL = -385.0088 VDWAALS = 3814.4957 EELEC = -38020.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2643.6601 VIRIAL = 2932.0338 VOLUME = 95545.4815 Density = 1.0414 Ewald error estimate: 0.3442E-03 ------------------------------------------------------------------------------ NSTEP = 24600 TIME(PS) = 69.200 TEMP(K) = 305.63 PRESS = -104.2 Etot = -27619.8588 EKtot = 5933.4529 EPtot = -33553.3118 BOND = 155.3050 ANGLE = 343.5445 DIHED = 456.1209 1-4 NB = 152.0472 1-4 EEL = -384.6790 VDWAALS = 3814.0637 EELEC = -38089.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2704.0585 VIRIAL = 2918.8138 VOLUME = 95446.8725 Density = 1.0424 Ewald error estimate: 0.8731E-04 ------------------------------------------------------------------------------ NSTEP = 24700 TIME(PS) = 69.400 TEMP(K) = 304.16 PRESS = 271.5 Etot = -27598.6342 EKtot = 5904.9770 EPtot = -33503.6112 BOND = 138.0743 ANGLE = 327.6277 DIHED = 452.4676 1-4 NB = 164.9965 1-4 EEL = -342.7933 VDWAALS = 3921.4582 EELEC = -38165.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2691.0551 VIRIAL = 2131.5025 VOLUME = 95456.5598 Density = 1.0423 Ewald error estimate: 0.4100E-04 ------------------------------------------------------------------------------ NSTEP = 24800 TIME(PS) = 69.600 TEMP(K) = 296.81 PRESS = 222.1 Etot = -27665.9401 EKtot = 5762.1840 EPtot = -33428.1241 BOND = 154.5160 ANGLE = 339.7958 DIHED = 458.3372 1-4 NB = 164.7823 1-4 EEL = -373.1892 VDWAALS = 3879.8210 EELEC = -38052.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2676.6491 VIRIAL = 2218.4447 VOLUME = 95529.6311 Density = 1.0415 Ewald error estimate: 0.1082E-03 ------------------------------------------------------------------------------ NSTEP = 24900 TIME(PS) = 69.800 TEMP(K) = 301.82 PRESS = -45.4 Etot = -27623.4811 EKtot = 5859.5360 EPtot = -33483.0172 BOND = 142.8305 ANGLE = 337.3965 DIHED = 457.2249 1-4 NB = 167.6961 1-4 EEL = -336.6356 VDWAALS = 3826.1721 EELEC = -38077.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.9315 VIRIAL = 2757.6190 VOLUME = 95506.0311 Density = 1.0418 Ewald error estimate: 0.7407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002978 0.01(Removed) NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 299.88 PRESS = -94.3 Etot = -27578.1644 EKtot = 5821.8338 EPtot = -33399.9982 BOND = 145.5275 ANGLE = 354.5679 DIHED = 450.1232 1-4 NB = 168.5253 1-4 EEL = -335.8854 VDWAALS = 3800.7087 EELEC = -37983.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.8002 VIRIAL = 2878.1611 VOLUME = 95430.8368 Density = 1.0426 Ewald error estimate: 0.8867E-04 ------------------------------------------------------------------------------ NSTEP = 25100 TIME(PS) = 70.200 TEMP(K) = 298.08 PRESS = -187.7 Etot = -27603.8018 EKtot = 5786.8261 EPtot = -33390.6279 BOND = 142.0349 ANGLE = 319.7495 DIHED = 467.1205 1-4 NB = 166.5174 1-4 EEL = -343.3241 VDWAALS = 3846.3397 EELEC = -37989.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2667.5886 VIRIAL = 3054.2126 VOLUME = 95399.0954 Density = 1.0430 Ewald error estimate: 0.1836E-03 ------------------------------------------------------------------------------ NSTEP = 25200 TIME(PS) = 70.400 TEMP(K) = 300.76 PRESS = 142.0 Etot = -27650.3490 EKtot = 5838.8924 EPtot = -33489.2414 BOND = 159.5783 ANGLE = 313.6555 DIHED = 456.4591 1-4 NB = 168.6966 1-4 EEL = -338.6135 VDWAALS = 3899.8109 EELEC = -38148.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2676.3126 VIRIAL = 2383.9757 VOLUME = 95351.6864 Density = 1.0435 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ NSTEP = 25300 TIME(PS) = 70.600 TEMP(K) = 296.75 PRESS = 38.3 Etot = -27637.7616 EKtot = 5761.0554 EPtot = -33398.8170 BOND = 148.1088 ANGLE = 340.1198 DIHED = 469.9497 1-4 NB = 174.5221 1-4 EEL = -322.5195 VDWAALS = 3857.6615 EELEC = -38066.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.9727 VIRIAL = 2600.1205 VOLUME = 95358.6933 Density = 1.0434 Ewald error estimate: 0.1054E-03 ------------------------------------------------------------------------------ NSTEP = 25400 TIME(PS) = 70.800 TEMP(K) = 299.16 PRESS = 498.0 Etot = -27574.2238 EKtot = 5807.7943 EPtot = -33382.0181 BOND = 138.3504 ANGLE = 360.0743 DIHED = 467.4065 1-4 NB = 164.5654 1-4 EEL = -370.8338 VDWAALS = 3972.6455 EELEC = -38114.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2699.6674 VIRIAL = 1674.0822 VOLUME = 95383.7204 Density = 1.0431 Ewald error estimate: 0.6805E-04 ------------------------------------------------------------------------------ NSTEP = 25500 TIME(PS) = 71.000 TEMP(K) = 298.96 PRESS = 404.0 Etot = -27469.7025 EKtot = 5803.8917 EPtot = -33273.5942 BOND = 140.9470 ANGLE = 361.2899 DIHED = 462.0632 1-4 NB = 169.1937 1-4 EEL = -357.0704 VDWAALS = 3946.6438 EELEC = -37996.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.6151 VIRIAL = 1819.7708 VOLUME = 95482.4862 Density = 1.0420 Ewald error estimate: 0.1392E-03 ------------------------------------------------------------------------------ NSTEP = 25600 TIME(PS) = 71.200 TEMP(K) = 298.23 PRESS = 521.0 Etot = -27465.1383 EKtot = 5789.8742 EPtot = -33255.0125 BOND = 152.9932 ANGLE = 357.3399 DIHED = 456.3413 1-4 NB = 166.0098 1-4 EEL = -370.7594 VDWAALS = 3855.3251 EELEC = -37872.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2644.1869 VIRIAL = 1569.2021 VOLUME = 95566.3849 Density = 1.0411 Ewald error estimate: 0.1523E-03 ------------------------------------------------------------------------------ NSTEP = 25700 TIME(PS) = 71.400 TEMP(K) = 298.02 PRESS = 208.1 Etot = -27476.6635 EKtot = 5785.7890 EPtot = -33262.4525 BOND = 146.3609 ANGLE = 337.9398 DIHED = 469.0089 1-4 NB = 170.3020 1-4 EEL = -358.5137 VDWAALS = 3908.4177 EELEC = -37935.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2622.8309 VIRIAL = 2193.2133 VOLUME = 95621.8376 Density = 1.0405 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ NSTEP = 25800 TIME(PS) = 71.600 TEMP(K) = 300.40 PRESS = -19.8 Etot = -27532.3185 EKtot = 5831.9604 EPtot = -33364.2789 BOND = 155.8030 ANGLE = 367.8950 DIHED = 473.1128 1-4 NB = 165.6929 1-4 EEL = -352.4145 VDWAALS = 3820.2572 EELEC = -37994.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2706.6654 VIRIAL = 2747.4352 VOLUME = 95553.1537 Density = 1.0413 Ewald error estimate: 0.2394E-03 ------------------------------------------------------------------------------ NSTEP = 25900 TIME(PS) = 71.800 TEMP(K) = 304.25 PRESS = 128.0 Etot = -27504.1861 EKtot = 5906.7424 EPtot = -33410.9285 BOND = 164.7974 ANGLE = 344.8866 DIHED = 462.0312 1-4 NB = 162.4170 1-4 EEL = -359.8344 VDWAALS = 3859.1096 EELEC = -38044.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2719.6318 VIRIAL = 2455.5964 VOLUME = 95507.3065 Density = 1.0418 Ewald error estimate: 0.1391E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003784 0.02(Removed) NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 299.06 PRESS = 89.8 Etot = -27637.3719 EKtot = 5805.9136 EPtot = -33443.2855 BOND = 143.6235 ANGLE = 324.6745 DIHED = 479.0399 1-4 NB = 166.8214 1-4 EEL = -350.4267 VDWAALS = 3924.2402 EELEC = -38131.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2697.6706 VIRIAL = 2512.2754 VOLUME = 95568.6995 Density = 1.0411 Ewald error estimate: 0.1045E-03 ------------------------------------------------------------------------------ NSTEP = 26100 TIME(PS) = 72.200 TEMP(K) = 304.17 PRESS = -355.5 Etot = -27552.4591 EKtot = 5905.0415 EPtot = -33457.5007 BOND = 166.3116 ANGLE = 338.9613 DIHED = 455.0973 1-4 NB = 166.5086 1-4 EEL = -326.9358 VDWAALS = 3755.0236 EELEC = -38012.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2740.7417 VIRIAL = 3473.9994 VOLUME = 95538.5273 Density = 1.0414 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ NSTEP = 26200 TIME(PS) = 72.400 TEMP(K) = 300.31 PRESS = 342.2 Etot = -27617.1280 EKtot = 5830.2369 EPtot = -33447.3648 BOND = 138.3407 ANGLE = 334.3814 DIHED = 457.7606 1-4 NB = 164.2332 1-4 EEL = -343.0743 VDWAALS = 3852.8718 EELEC = -38051.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2730.5915 VIRIAL = 2024.1080 VOLUME = 95607.6163 Density = 1.0407 Ewald error estimate: 0.7725E-04 ------------------------------------------------------------------------------ NSTEP = 26300 TIME(PS) = 72.600 TEMP(K) = 307.83 PRESS = 112.8 Etot = -27501.2628 EKtot = 5976.2201 EPtot = -33477.4829 BOND = 165.8380 ANGLE = 328.8134 DIHED = 461.2462 1-4 NB = 168.9279 1-4 EEL = -345.8497 VDWAALS = 3827.5225 EELEC = -38083.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2804.8040 VIRIAL = 2571.8675 VOLUME = 95659.5346 Density = 1.0401 Ewald error estimate: 0.2995E-03 ------------------------------------------------------------------------------ NSTEP = 26400 TIME(PS) = 72.800 TEMP(K) = 300.31 PRESS = -137.4 Etot = -27569.6547 EKtot = 5830.2336 EPtot = -33399.8883 BOND = 131.2252 ANGLE = 354.8586 DIHED = 454.9844 1-4 NB = 174.2990 1-4 EEL = -358.0980 VDWAALS = 3722.5119 EELEC = -37879.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2736.1511 VIRIAL = 3020.0324 VOLUME = 95668.7465 Density = 1.0400 Ewald error estimate: 0.1233E-03 ------------------------------------------------------------------------------ NSTEP = 26500 TIME(PS) = 73.000 TEMP(K) = 304.51 PRESS = 31.1 Etot = -27545.4581 EKtot = 5911.7024 EPtot = -33457.1604 BOND = 155.2013 ANGLE = 330.0214 DIHED = 457.1225 1-4 NB = 167.7967 1-4 EEL = -356.6560 VDWAALS = 3809.5556 EELEC = -38020.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.2437 VIRIAL = 2654.1305 VOLUME = 95593.8945 Density = 1.0408 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ NSTEP = 26600 TIME(PS) = 73.200 TEMP(K) = 300.73 PRESS = -113.0 Etot = -27558.1882 EKtot = 5838.2448 EPtot = -33396.4331 BOND = 168.6032 ANGLE = 350.7036 DIHED = 458.5299 1-4 NB = 162.3412 1-4 EEL = -364.8662 VDWAALS = 3852.6453 EELEC = -38024.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2699.5028 VIRIAL = 2932.6793 VOLUME = 95572.3987 Density = 1.0411 Ewald error estimate: 0.9928E-04 ------------------------------------------------------------------------------ NSTEP = 26700 TIME(PS) = 73.400 TEMP(K) = 302.32 PRESS = -139.7 Etot = -27624.3284 EKtot = 5869.2157 EPtot = -33493.5441 BOND = 152.5484 ANGLE = 348.3455 DIHED = 455.7871 1-4 NB = 165.9978 1-4 EEL = -336.4782 VDWAALS = 3839.5415 EELEC = -38119.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2727.4062 VIRIAL = 3015.4132 VOLUME = 95493.0738 Density = 1.0419 Ewald error estimate: 0.5722E-04 ------------------------------------------------------------------------------ NSTEP = 26800 TIME(PS) = 73.600 TEMP(K) = 298.85 PRESS = -119.1 Etot = -27672.0877 EKtot = 5801.8188 EPtot = -33473.9064 BOND = 152.4500 ANGLE = 345.3708 DIHED = 461.7405 1-4 NB = 167.4457 1-4 EEL = -345.4066 VDWAALS = 3901.3833 EELEC = -38156.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.3152 VIRIAL = 2929.1523 VOLUME = 95612.7443 Density = 1.0406 Ewald error estimate: 0.1213E-03 ------------------------------------------------------------------------------ NSTEP = 26900 TIME(PS) = 73.800 TEMP(K) = 296.27 PRESS = 92.8 Etot = -27731.9904 EKtot = 5751.7080 EPtot = -33483.6984 BOND = 155.2724 ANGLE = 333.3858 DIHED = 449.9765 1-4 NB = 162.4121 1-4 EEL = -332.8395 VDWAALS = 3919.3071 EELEC = -38171.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2670.1414 VIRIAL = 2478.4485 VOLUME = 95636.9833 Density = 1.0404 Ewald error estimate: 0.6184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002492 0.01(Removed) NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.50 PRESS = -193.2 Etot = -27717.0027 EKtot = 5833.8199 EPtot = -33550.8226 BOND = 164.6544 ANGLE = 326.8675 DIHED = 460.1301 1-4 NB = 167.5536 1-4 EEL = -357.1234 VDWAALS = 3925.7854 EELEC = -38238.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.4657 VIRIAL = 3081.3261 VOLUME = 95615.8854 Density = 1.0406 Ewald error estimate: 0.7744E-04 ------------------------------------------------------------------------------ NSTEP = 27100 TIME(PS) = 74.200 TEMP(K) = 300.32 PRESS = -307.0 Etot = -27688.0110 EKtot = 5830.4181 EPtot = -33518.4290 BOND = 143.6427 ANGLE = 317.2851 DIHED = 458.9204 1-4 NB = 167.9827 1-4 EEL = -334.8734 VDWAALS = 3774.9835 EELEC = -38046.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.5881 VIRIAL = 3297.7881 VOLUME = 95520.7528 Density = 1.0416 Ewald error estimate: 0.1371E-03 ------------------------------------------------------------------------------ NSTEP = 27200 TIME(PS) = 74.400 TEMP(K) = 299.11 PRESS = -110.7 Etot = -27691.7060 EKtot = 5806.9339 EPtot = -33498.6400 BOND = 145.6015 ANGLE = 325.7737 DIHED = 460.9152 1-4 NB = 169.2573 1-4 EEL = -336.4107 VDWAALS = 3868.5956 EELEC = -38132.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2707.1979 VIRIAL = 2935.6926 VOLUME = 95605.7147 Density = 1.0407 Ewald error estimate: 0.6363E-04 ------------------------------------------------------------------------------ NSTEP = 27300 TIME(PS) = 74.600 TEMP(K) = 305.06 PRESS = -39.1 Etot = -27668.5475 EKtot = 5922.4045 EPtot = -33590.9520 BOND = 160.2349 ANGLE = 346.8829 DIHED = 467.3162 1-4 NB = 159.0002 1-4 EEL = -367.5817 VDWAALS = 3831.6430 EELEC = -38188.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2773.2744 VIRIAL = 2853.8549 VOLUME = 95524.7896 Density = 1.0416 Ewald error estimate: 0.1516E-03 ------------------------------------------------------------------------------ NSTEP = 27400 TIME(PS) = 74.800 TEMP(K) = 298.71 PRESS = -172.4 Etot = -27631.7425 EKtot = 5799.0952 EPtot = -33430.8377 BOND = 155.0834 ANGLE = 344.1554 DIHED = 470.5066 1-4 NB = 164.8880 1-4 EEL = -382.9572 VDWAALS = 3844.6144 EELEC = -38027.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2717.3491 VIRIAL = 3072.5090 VOLUME = 95401.9394 Density = 1.0429 Ewald error estimate: 0.2563E-03 ------------------------------------------------------------------------------ NSTEP = 27500 TIME(PS) = 75.000 TEMP(K) = 303.33 PRESS = -94.4 Etot = -27535.1850 EKtot = 5888.8030 EPtot = -33423.9879 BOND = 149.0210 ANGLE = 326.7614 DIHED = 469.2571 1-4 NB = 161.9790 1-4 EEL = -358.9174 VDWAALS = 3785.4626 EELEC = -37957.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2777.5782 VIRIAL = 2971.9725 VOLUME = 95413.0377 Density = 1.0428 Ewald error estimate: 0.1006E-03 ------------------------------------------------------------------------------ NSTEP = 27600 TIME(PS) = 75.200 TEMP(K) = 303.96 PRESS = -48.2 Etot = -27545.0334 EKtot = 5900.9677 EPtot = -33446.0012 BOND = 147.7768 ANGLE = 334.6170 DIHED = 456.2515 1-4 NB = 170.7587 1-4 EEL = -337.3723 VDWAALS = 3881.3283 EELEC = -38099.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2752.6616 VIRIAL = 2851.9469 VOLUME = 95379.9872 Density = 1.0432 Ewald error estimate: 0.1075E-03 ------------------------------------------------------------------------------ NSTEP = 27700 TIME(PS) = 75.400 TEMP(K) = 301.38 PRESS = 34.6 Etot = -27569.8408 EKtot = 5850.9782 EPtot = -33420.8190 BOND = 163.4235 ANGLE = 317.0350 DIHED = 460.6191 1-4 NB = 163.4157 1-4 EEL = -338.6245 VDWAALS = 3870.1639 EELEC = -38056.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2693.5521 VIRIAL = 2622.3697 VOLUME = 95390.3087 Density = 1.0430 Ewald error estimate: 0.7760E-04 ------------------------------------------------------------------------------ NSTEP = 27800 TIME(PS) = 75.600 TEMP(K) = 302.50 PRESS = -90.0 Etot = -27636.3698 EKtot = 5872.6358 EPtot = -33509.0056 BOND = 150.4623 ANGLE = 347.4326 DIHED = 455.5135 1-4 NB = 173.7634 1-4 EEL = -363.2143 VDWAALS = 3857.4376 EELEC = -38130.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2694.4703 VIRIAL = 2879.8436 VOLUME = 95441.8711 Density = 1.0425 Ewald error estimate: 0.9277E-04 ------------------------------------------------------------------------------ NSTEP = 27900 TIME(PS) = 75.800 TEMP(K) = 299.55 PRESS = 72.4 Etot = -27615.0948 EKtot = 5815.4951 EPtot = -33430.5900 BOND = 168.0401 ANGLE = 337.5132 DIHED = 468.1278 1-4 NB = 163.2723 1-4 EEL = -367.3937 VDWAALS = 3868.2350 EELEC = -38068.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2732.0431 VIRIAL = 2583.0092 VOLUME = 95389.2736 Density = 1.0431 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004283 0.03(Removed) NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 299.41 PRESS = 56.6 Etot = -27707.2228 EKtot = 5812.6336 EPtot = -33519.8564 BOND = 145.4682 ANGLE = 353.4569 DIHED = 458.0500 1-4 NB = 178.1283 1-4 EEL = -350.6835 VDWAALS = 3850.1234 EELEC = -38154.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.1481 VIRIAL = 2542.6690 VOLUME = 95351.8956 Density = 1.0435 Ewald error estimate: 0.1602E-03 ------------------------------------------------------------------------------ NSTEP = 28100 TIME(PS) = 76.200 TEMP(K) = 304.44 PRESS = 62.5 Etot = -27591.4374 EKtot = 5910.3534 EPtot = -33501.7908 BOND = 161.8332 ANGLE = 341.9552 DIHED = 461.7622 1-4 NB = 166.2081 1-4 EEL = -352.9098 VDWAALS = 3824.2760 EELEC = -38104.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2750.9658 VIRIAL = 2622.1812 VOLUME = 95470.0974 Density = 1.0422 Ewald error estimate: 0.1807E-03 ------------------------------------------------------------------------------ NSTEP = 28200 TIME(PS) = 76.400 TEMP(K) = 299.13 PRESS = 427.2 Etot = -27600.9116 EKtot = 5807.3583 EPtot = -33408.2699 BOND = 154.0501 ANGLE = 348.3697 DIHED = 464.4421 1-4 NB = 174.5682 1-4 EEL = -352.7764 VDWAALS = 4050.6754 EELEC = -38247.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.6526 VIRIAL = 1809.2037 VOLUME = 95568.1099 Density = 1.0411 Ewald error estimate: 0.1633E-03 ------------------------------------------------------------------------------ NSTEP = 28300 TIME(PS) = 76.600 TEMP(K) = 298.47 PRESS = 394.5 Etot = -27598.8886 EKtot = 5794.4012 EPtot = -33393.2898 BOND = 161.1222 ANGLE = 325.1945 DIHED = 458.2914 1-4 NB = 165.7924 1-4 EEL = -369.6521 VDWAALS = 4015.7802 EELEC = -38149.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.4411 VIRIAL = 1864.1456 VOLUME = 95611.7037 Density = 1.0406 Ewald error estimate: 0.1033E-03 ------------------------------------------------------------------------------ NSTEP = 28400 TIME(PS) = 76.800 TEMP(K) = 302.13 PRESS = 49.9 Etot = -27599.4272 EKtot = 5865.5297 EPtot = -33464.9569 BOND = 148.9311 ANGLE = 342.6481 DIHED = 455.7589 1-4 NB = 165.1596 1-4 EEL = -348.7059 VDWAALS = 3799.4952 EELEC = -38028.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2712.2128 VIRIAL = 2609.0254 VOLUME = 95702.9759 Density = 1.0396 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ NSTEP = 28500 TIME(PS) = 77.000 TEMP(K) = 305.36 PRESS = -234.4 Etot = -27555.3899 EKtot = 5928.2976 EPtot = -33483.6875 BOND = 149.3079 ANGLE = 336.5443 DIHED = 449.1104 1-4 NB = 167.7753 1-4 EEL = -344.2123 VDWAALS = 3801.6967 EELEC = -38043.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2689.1702 VIRIAL = 3172.7726 VOLUME = 95552.5422 Density = 1.0413 Ewald error estimate: 0.2005E-03 ------------------------------------------------------------------------------ NSTEP = 28600 TIME(PS) = 77.200 TEMP(K) = 301.83 PRESS = -126.6 Etot = -27615.5980 EKtot = 5859.6444 EPtot = -33475.2424 BOND = 160.9485 ANGLE = 340.2606 DIHED = 446.7677 1-4 NB = 164.1538 1-4 EEL = -349.4025 VDWAALS = 3884.0547 EELEC = -38122.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.5241 VIRIAL = 2948.5739 VOLUME = 95536.9815 Density = 1.0414 Ewald error estimate: 0.2366E-03 ------------------------------------------------------------------------------ NSTEP = 28700 TIME(PS) = 77.400 TEMP(K) = 303.63 PRESS = -304.1 Etot = -27573.9791 EKtot = 5894.7150 EPtot = -33468.6941 BOND = 158.2171 ANGLE = 319.0389 DIHED = 452.4074 1-4 NB = 166.8662 1-4 EEL = -336.0450 VDWAALS = 3755.0738 EELEC = -37984.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.7481 VIRIAL = 3328.1612 VOLUME = 95556.8043 Density = 1.0412 Ewald error estimate: 0.1409E-03 ------------------------------------------------------------------------------ NSTEP = 28800 TIME(PS) = 77.600 TEMP(K) = 300.34 PRESS = 200.4 Etot = -27652.1825 EKtot = 5830.7659 EPtot = -33482.9483 BOND = 154.3418 ANGLE = 336.7059 DIHED = 451.1205 1-4 NB = 172.9872 1-4 EEL = -361.0622 VDWAALS = 3936.2864 EELEC = -38173.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.3330 VIRIAL = 2272.6235 VOLUME = 95594.6912 Density = 1.0408 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ NSTEP = 28900 TIME(PS) = 77.800 TEMP(K) = 303.94 PRESS = 348.2 Etot = -27607.9331 EKtot = 5900.5617 EPtot = -33508.4948 BOND = 137.2749 ANGLE = 341.5260 DIHED = 453.0606 1-4 NB = 169.0506 1-4 EEL = -352.0092 VDWAALS = 4040.1836 EELEC = -38297.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2710.5579 VIRIAL = 1991.1891 VOLUME = 95686.4203 Density = 1.0398 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006018 0.06(Removed) NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 302.85 PRESS = -120.4 Etot = -27549.5363 EKtot = 5879.4259 EPtot = -33428.9622 BOND = 159.0804 ANGLE = 348.8814 DIHED = 458.0042 1-4 NB = 158.2539 1-4 EEL = -339.8622 VDWAALS = 3819.2321 EELEC = -38032.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.4475 VIRIAL = 2931.0304 VOLUME = 95654.5964 Density = 1.0402 Ewald error estimate: 0.1369E-03 ------------------------------------------------------------------------------ NSTEP = 29100 TIME(PS) = 78.200 TEMP(K) = 306.55 PRESS = -47.6 Etot = -27530.5645 EKtot = 5951.3801 EPtot = -33481.9446 BOND = 144.4544 ANGLE = 353.1684 DIHED = 466.3579 1-4 NB = 170.0619 1-4 EEL = -361.5060 VDWAALS = 3892.2806 EELEC = -38146.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2782.5018 VIRIAL = 2880.7131 VOLUME = 95576.9960 Density = 1.0410 Ewald error estimate: 0.7990E-05 ------------------------------------------------------------------------------ NSTEP = 29200 TIME(PS) = 78.400 TEMP(K) = 301.06 PRESS = 154.5 Etot = -27489.0311 EKtot = 5844.7017 EPtot = -33333.7327 BOND = 160.6077 ANGLE = 351.5003 DIHED = 467.1141 1-4 NB = 173.7539 1-4 EEL = -328.7148 VDWAALS = 3909.9254 EELEC = -38067.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2727.3022 VIRIAL = 2408.1885 VOLUME = 95645.4355 Density = 1.0403 Ewald error estimate: 0.7686E-04 ------------------------------------------------------------------------------ NSTEP = 29300 TIME(PS) = 78.600 TEMP(K) = 301.86 PRESS = 524.8 Etot = -27544.2729 EKtot = 5860.3163 EPtot = -33404.5892 BOND = 154.5101 ANGLE = 354.9754 DIHED = 460.5942 1-4 NB = 164.6020 1-4 EEL = -371.1682 VDWAALS = 3912.3528 EELEC = -38080.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.7670 VIRIAL = 1606.8574 VOLUME = 95666.5740 Density = 1.0400 Ewald error estimate: 0.1865E-03 ------------------------------------------------------------------------------ NSTEP = 29400 TIME(PS) = 78.800 TEMP(K) = 301.62 PRESS = -91.9 Etot = -27610.4517 EKtot = 5855.5983 EPtot = -33466.0500 BOND = 172.8170 ANGLE = 340.7776 DIHED = 466.4524 1-4 NB = 172.9833 1-4 EEL = -349.0271 VDWAALS = 3878.7602 EELEC = -38148.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.1816 VIRIAL = 2889.9456 VOLUME = 95654.3369 Density = 1.0402 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ NSTEP = 29500 TIME(PS) = 79.000 TEMP(K) = 294.56 PRESS = -80.8 Etot = -27732.7442 EKtot = 5718.6249 EPtot = -33451.3691 BOND = 156.2375 ANGLE = 339.8926 DIHED = 448.8660 1-4 NB = 163.3767 1-4 EEL = -360.4026 VDWAALS = 3855.9690 EELEC = -38055.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2612.5781 VIRIAL = 2779.3612 VOLUME = 95614.1834 Density = 1.0406 Ewald error estimate: 0.7006E-04 ------------------------------------------------------------------------------ NSTEP = 29600 TIME(PS) = 79.200 TEMP(K) = 300.84 PRESS = -313.7 Etot = -27735.8764 EKtot = 5840.5546 EPtot = -33576.4310 BOND = 157.7883 ANGLE = 356.4112 DIHED = 462.1038 1-4 NB = 161.1054 1-4 EEL = -355.1025 VDWAALS = 3837.9402 EELEC = -38196.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.9025 VIRIAL = 3330.5811 VOLUME = 95479.0165 Density = 1.0421 Ewald error estimate: 0.6699E-04 ------------------------------------------------------------------------------ NSTEP = 29700 TIME(PS) = 79.400 TEMP(K) = 296.51 PRESS = -292.6 Etot = -27701.2847 EKtot = 5756.4474 EPtot = -33457.7321 BOND = 172.1071 ANGLE = 351.9324 DIHED = 445.6347 1-4 NB = 167.8521 1-4 EEL = -356.3717 VDWAALS = 3865.0039 EELEC = -38103.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2675.6373 VIRIAL = 3279.1376 VOLUME = 95517.0084 Density = 1.0417 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ NSTEP = 29800 TIME(PS) = 79.600 TEMP(K) = 296.47 PRESS = -264.4 Etot = -27662.7434 EKtot = 5755.5800 EPtot = -33418.3234 BOND = 154.9790 ANGLE = 337.6758 DIHED = 456.2231 1-4 NB = 171.7011 1-4 EEL = -340.2510 VDWAALS = 3711.3606 EELEC = -37910.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.0507 VIRIAL = 3208.6382 VOLUME = 95410.8165 Density = 1.0428 Ewald error estimate: 0.2581E-03 ------------------------------------------------------------------------------ NSTEP = 29900 TIME(PS) = 79.800 TEMP(K) = 298.76 PRESS = 396.5 Etot = -27602.7879 EKtot = 5800.1470 EPtot = -33402.9349 BOND = 181.9697 ANGLE = 343.4603 DIHED = 442.4033 1-4 NB = 162.8989 1-4 EEL = -369.7857 VDWAALS = 4050.8012 EELEC = -38214.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2665.1924 VIRIAL = 1848.0344 VOLUME = 95461.2429 Density = 1.0423 Ewald error estimate: 0.5313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004124 0.03(Removed) NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 294.77 PRESS = -64.2 Etot = -27688.7834 EKtot = 5722.5957 EPtot = -33411.3791 BOND = 177.7608 ANGLE = 336.1953 DIHED = 458.3728 1-4 NB = 167.3340 1-4 EEL = -371.6958 VDWAALS = 3748.4688 EELEC = -37927.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2612.0931 VIRIAL = 2744.3966 VOLUME = 95486.7324 Density = 1.0420 Ewald error estimate: 0.2688E-03 ------------------------------------------------------------------------------ NSTEP = 30100 TIME(PS) = 80.200 TEMP(K) = 301.98 PRESS = -147.3 Etot = -27692.1702 EKtot = 5862.5375 EPtot = -33554.7078 BOND = 144.9743 ANGLE = 333.0854 DIHED = 457.6811 1-4 NB = 176.2853 1-4 EEL = -325.2502 VDWAALS = 3819.9187 EELEC = -38161.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.6448 VIRIAL = 2967.2756 VOLUME = 95462.4009 Density = 1.0423 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ NSTEP = 30200 TIME(PS) = 80.400 TEMP(K) = 301.14 PRESS = 173.8 Etot = -27677.9916 EKtot = 5846.2599 EPtot = -33524.2515 BOND = 150.1076 ANGLE = 338.9458 DIHED = 463.3544 1-4 NB = 160.8161 1-4 EEL = -360.4872 VDWAALS = 3865.3624 EELEC = -38142.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2658.6805 VIRIAL = 2300.5494 VOLUME = 95427.0600 Density = 1.0426 Ewald error estimate: 0.6023E-04 ------------------------------------------------------------------------------ NSTEP = 30300 TIME(PS) = 80.600 TEMP(K) = 300.85 PRESS = -125.4 Etot = -27673.4608 EKtot = 5840.7205 EPtot = -33514.1813 BOND = 146.0371 ANGLE = 348.0353 DIHED = 451.0837 1-4 NB = 169.2900 1-4 EEL = -372.9520 VDWAALS = 3922.0050 EELEC = -38177.6804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2660.4811 VIRIAL = 2918.7560 VOLUME = 95394.4776 Density = 1.0430 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ NSTEP = 30400 TIME(PS) = 80.800 TEMP(K) = 298.15 PRESS = 581.1 Etot = -27685.5196 EKtot = 5788.2513 EPtot = -33473.7709 BOND = 151.8421 ANGLE = 327.2128 DIHED = 450.6503 1-4 NB = 167.5198 1-4 EEL = -346.5381 VDWAALS = 3984.8225 EELEC = -38209.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2657.4953 VIRIAL = 1460.4654 VOLUME = 95413.6357 Density = 1.0428 Ewald error estimate: 0.5955E-04 ------------------------------------------------------------------------------ NSTEP = 30500 TIME(PS) = 81.000 TEMP(K) = 298.53 PRESS = -8.9 Etot = -27727.9911 EKtot = 5795.6172 EPtot = -33523.6083 BOND = 151.4584 ANGLE = 339.1068 DIHED = 476.0459 1-4 NB = 170.5446 1-4 EEL = -361.1627 VDWAALS = 3901.3842 EELEC = -38200.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2713.4981 VIRIAL = 2731.7884 VOLUME = 95395.7065 Density = 1.0430 Ewald error estimate: 0.7798E-04 ------------------------------------------------------------------------------ NSTEP = 30600 TIME(PS) = 81.200 TEMP(K) = 300.73 PRESS = -120.9 Etot = -27717.9471 EKtot = 5838.2999 EPtot = -33556.2471 BOND = 144.1392 ANGLE = 320.1057 DIHED = 479.0981 1-4 NB = 157.8066 1-4 EEL = -350.5079 VDWAALS = 3923.6669 EELEC = -38230.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.5570 VIRIAL = 2941.4138 VOLUME = 95370.8719 Density = 1.0433 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ NSTEP = 30700 TIME(PS) = 81.400 TEMP(K) = 293.04 PRESS = 18.6 Etot = -27772.6025 EKtot = 5689.0736 EPtot = -33461.6761 BOND = 154.6564 ANGLE = 331.7955 DIHED = 465.7077 1-4 NB = 171.9697 1-4 EEL = -316.7871 VDWAALS = 3884.7153 EELEC = -38153.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2635.5653 VIRIAL = 2597.2580 VOLUME = 95322.3343 Density = 1.0438 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ NSTEP = 30800 TIME(PS) = 81.600 TEMP(K) = 301.00 PRESS = -164.2 Etot = -27653.8286 EKtot = 5843.5802 EPtot = -33497.4089 BOND = 169.4125 ANGLE = 336.2974 DIHED = 464.0019 1-4 NB = 165.0761 1-4 EEL = -351.5247 VDWAALS = 3834.5494 EELEC = -38115.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.6236 VIRIAL = 3052.7771 VOLUME = 95396.9563 Density = 1.0430 Ewald error estimate: 0.1677E-03 ------------------------------------------------------------------------------ NSTEP = 30900 TIME(PS) = 81.800 TEMP(K) = 301.58 PRESS = 310.5 Etot = -27632.0773 EKtot = 5854.8166 EPtot = -33486.8939 BOND = 157.1677 ANGLE = 347.7334 DIHED = 463.4505 1-4 NB = 174.8233 1-4 EEL = -365.0936 VDWAALS = 3876.0299 EELEC = -38141.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.2953 VIRIAL = 2052.5554 VOLUME = 95427.4967 Density = 1.0426 Ewald error estimate: 0.6478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003942 0.02(Removed) NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 298.15 PRESS = 271.6 Etot = -27662.1870 EKtot = 5788.2363 EPtot = -33450.4234 BOND = 144.1405 ANGLE = 353.2203 DIHED = 444.9547 1-4 NB = 178.7807 1-4 EEL = -370.7471 VDWAALS = 3878.5157 EELEC = -38079.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.0729 VIRIAL = 2104.8800 VOLUME = 95348.7673 Density = 1.0435 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ NSTEP = 31100 TIME(PS) = 82.200 TEMP(K) = 301.36 PRESS = 179.8 Etot = -27674.4738 EKtot = 5850.5705 EPtot = -33525.0443 BOND = 151.1618 ANGLE = 342.6446 DIHED = 455.0388 1-4 NB = 157.5899 1-4 EEL = -323.6873 VDWAALS = 4002.4700 EELEC = -38310.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.6246 VIRIAL = 2308.2114 VOLUME = 95393.1682 Density = 1.0430 Ewald error estimate: 0.8646E-05 ------------------------------------------------------------------------------ NSTEP = 31200 TIME(PS) = 82.400 TEMP(K) = 299.53 PRESS = 9.2 Etot = -27775.0091 EKtot = 5815.1286 EPtot = -33590.1377 BOND = 148.5059 ANGLE = 334.0410 DIHED = 465.1790 1-4 NB = 171.8762 1-4 EEL = -339.4845 VDWAALS = 3977.6023 EELEC = -38347.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2704.9401 VIRIAL = 2686.0589 VOLUME = 95459.9594 Density = 1.0423 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ NSTEP = 31300 TIME(PS) = 82.600 TEMP(K) = 299.46 PRESS = 66.4 Etot = -27766.6957 EKtot = 5813.7520 EPtot = -33580.4478 BOND = 147.1504 ANGLE = 330.7768 DIHED = 452.7286 1-4 NB = 160.6208 1-4 EEL = -325.6053 VDWAALS = 4028.5801 EELEC = -38374.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2673.2253 VIRIAL = 2536.3291 VOLUME = 95529.7973 Density = 1.0415 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ NSTEP = 31400 TIME(PS) = 82.800 TEMP(K) = 299.17 PRESS = 560.6 Etot = -27846.1342 EKtot = 5808.0563 EPtot = -33654.1905 BOND = 156.0161 ANGLE = 350.1997 DIHED = 455.2452 1-4 NB = 166.9217 1-4 EEL = -353.1023 VDWAALS = 4148.6457 EELEC = -38578.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.6508 VIRIAL = 1557.0725 VOLUME = 95629.7816 Density = 1.0404 Ewald error estimate: 0.1133E-03 ------------------------------------------------------------------------------ NSTEP = 31500 TIME(PS) = 83.000 TEMP(K) = 298.50 PRESS = -18.6 Etot = -27828.8860 EKtot = 5795.0201 EPtot = -33623.9061 BOND = 141.7478 ANGLE = 319.2553 DIHED = 450.0173 1-4 NB = 166.1389 1-4 EEL = -349.2069 VDWAALS = 3913.9499 EELEC = -38265.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2605.4772 VIRIAL = 2643.9615 VOLUME = 95718.3892 Density = 1.0395 Ewald error estimate: 0.7367E-04 ------------------------------------------------------------------------------ NSTEP = 31600 TIME(PS) = 83.200 TEMP(K) = 298.15 PRESS = -117.5 Etot = -27784.5251 EKtot = 5788.2148 EPtot = -33572.7399 BOND = 140.5868 ANGLE = 327.2057 DIHED = 468.1439 1-4 NB = 158.2946 1-4 EEL = -334.0600 VDWAALS = 3922.8037 EELEC = -38255.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2619.6633 VIRIAL = 2862.7488 VOLUME = 95812.9048 Density = 1.0384 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ NSTEP = 31700 TIME(PS) = 83.400 TEMP(K) = 301.01 PRESS = -474.4 Etot = -27773.2206 EKtot = 5843.6953 EPtot = -33616.9160 BOND = 145.3785 ANGLE = 366.3536 DIHED = 446.9257 1-4 NB = 161.5920 1-4 EEL = -363.5519 VDWAALS = 3806.6754 EELEC = -38180.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2655.0331 VIRIAL = 3635.0806 VOLUME = 95685.0940 Density = 1.0398 Ewald error estimate: 0.7388E-05 ------------------------------------------------------------------------------ NSTEP = 31800 TIME(PS) = 83.600 TEMP(K) = 293.51 PRESS = 81.9 Etot = -27791.3143 EKtot = 5698.0772 EPtot = -33489.3915 BOND = 139.6769 ANGLE = 348.4915 DIHED = 452.5760 1-4 NB = 165.3348 1-4 EEL = -350.0620 VDWAALS = 3865.8399 EELEC = -38111.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2570.2595 VIRIAL = 2401.2476 VOLUME = 95599.2073 Density = 1.0408 Ewald error estimate: 0.1737E-03 ------------------------------------------------------------------------------ NSTEP = 31900 TIME(PS) = 83.800 TEMP(K) = 299.36 PRESS = -133.9 Etot = -27752.0881 EKtot = 5811.7940 EPtot = -33563.8822 BOND = 148.4348 ANGLE = 340.5134 DIHED = 455.8094 1-4 NB = 167.9566 1-4 EEL = -335.4745 VDWAALS = 3815.8519 EELEC = -38156.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2671.5883 VIRIAL = 2947.8819 VOLUME = 95550.8584 Density = 1.0413 Ewald error estimate: 0.9581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006169 0.06(Removed) NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.94 PRESS = 30.5 Etot = -27752.3463 EKtot = 5764.7155 EPtot = -33517.0618 BOND = 161.1978 ANGLE = 330.9132 DIHED = 456.9666 1-4 NB = 170.0675 1-4 EEL = -363.9274 VDWAALS = 3858.0081 EELEC = -38130.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2646.5028 VIRIAL = 2583.5847 VOLUME = 95516.0594 Density = 1.0417 Ewald error estimate: 0.1105E-03 ------------------------------------------------------------------------------ NSTEP = 32100 TIME(PS) = 84.200 TEMP(K) = 301.10 PRESS = -197.6 Etot = -27699.5306 EKtot = 5845.4836 EPtot = -33545.0142 BOND = 149.8117 ANGLE = 341.4058 DIHED = 459.0056 1-4 NB = 167.8688 1-4 EEL = -357.3543 VDWAALS = 3819.7022 EELEC = -38125.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2677.5449 VIRIAL = 3084.8755 VOLUME = 95477.7682 Density = 1.0421 Ewald error estimate: 0.3385E-03 ------------------------------------------------------------------------------ NSTEP = 32200 TIME(PS) = 84.400 TEMP(K) = 300.48 PRESS = 182.8 Etot = -27639.4324 EKtot = 5833.5752 EPtot = -33473.0076 BOND = 164.4892 ANGLE = 335.3687 DIHED = 465.4824 1-4 NB = 166.7891 1-4 EEL = -365.0259 VDWAALS = 3863.0483 EELEC = -38103.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2685.0791 VIRIAL = 2308.2407 VOLUME = 95492.8913 Density = 1.0419 Ewald error estimate: 0.1175E-03 ------------------------------------------------------------------------------ NSTEP = 32300 TIME(PS) = 84.600 TEMP(K) = 302.41 PRESS = 71.5 Etot = -27654.1196 EKtot = 5871.0046 EPtot = -33525.1241 BOND = 157.6023 ANGLE = 337.2369 DIHED = 460.2114 1-4 NB = 169.6156 1-4 EEL = -372.8190 VDWAALS = 3796.3260 EELEC = -38073.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2746.7366 VIRIAL = 2599.2311 VOLUME = 95520.5504 Density = 1.0416 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ NSTEP = 32400 TIME(PS) = 84.800 TEMP(K) = 302.88 PRESS = -172.8 Etot = -27589.8120 EKtot = 5879.9806 EPtot = -33469.7927 BOND = 171.0043 ANGLE = 331.4305 DIHED = 457.1474 1-4 NB = 165.4496 1-4 EEL = -378.2770 VDWAALS = 3850.5954 EELEC = -38067.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2735.2361 VIRIAL = 3091.2948 VOLUME = 95460.8211 Density = 1.0423 Ewald error estimate: 0.7816E-04 ------------------------------------------------------------------------------ NSTEP = 32500 TIME(PS) = 85.000 TEMP(K) = 300.51 PRESS = -183.0 Etot = -27659.2445 EKtot = 5834.0668 EPtot = -33493.3113 BOND = 142.0732 ANGLE = 330.0938 DIHED = 446.6932 1-4 NB = 168.4770 1-4 EEL = -341.8070 VDWAALS = 3780.3112 EELEC = -38019.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.1112 VIRIAL = 3060.3335 VOLUME = 95445.5116 Density = 1.0424 Ewald error estimate: 0.5682E-04 ------------------------------------------------------------------------------ NSTEP = 32600 TIME(PS) = 85.200 TEMP(K) = 302.52 PRESS = 279.8 Etot = -27629.7934 EKtot = 5873.1586 EPtot = -33502.9520 BOND = 148.7563 ANGLE = 349.2171 DIHED = 452.7026 1-4 NB = 156.9539 1-4 EEL = -363.4450 VDWAALS = 3992.6565 EELEC = -38239.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2739.2327 VIRIAL = 2162.8215 VOLUME = 95427.5082 Density = 1.0426 Ewald error estimate: 0.6139E-04 ------------------------------------------------------------------------------ NSTEP = 32700 TIME(PS) = 85.400 TEMP(K) = 303.44 PRESS = -340.7 Etot = -27658.0227 EKtot = 5890.9223 EPtot = -33548.9451 BOND = 164.9990 ANGLE = 318.1975 DIHED = 451.5888 1-4 NB = 161.6494 1-4 EEL = -356.2656 VDWAALS = 3684.1332 EELEC = -37973.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2662.6056 VIRIAL = 3364.0060 VOLUME = 95347.5140 Density = 1.0435 Ewald error estimate: 0.9335E-04 ------------------------------------------------------------------------------ NSTEP = 32800 TIME(PS) = 85.600 TEMP(K) = 301.34 PRESS = 468.5 Etot = -27643.9078 EKtot = 5850.1704 EPtot = -33494.0783 BOND = 152.8987 ANGLE = 313.6971 DIHED = 472.6101 1-4 NB = 168.1219 1-4 EEL = -355.9393 VDWAALS = 4071.8447 EELEC = -38317.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.9249 VIRIAL = 1717.2230 VOLUME = 95360.7185 Density = 1.0434 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ NSTEP = 32900 TIME(PS) = 85.800 TEMP(K) = 301.90 PRESS = -141.7 Etot = -27621.3722 EKtot = 5861.0094 EPtot = -33482.3816 BOND = 150.7868 ANGLE = 344.1923 DIHED = 456.8680 1-4 NB = 175.2847 1-4 EEL = -338.6847 VDWAALS = 3902.7197 EELEC = -38173.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2715.3430 VIRIAL = 3007.2030 VOLUME = 95415.2766 Density = 1.0428 Ewald error estimate: 0.8877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004238 0.03(Removed) NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 304.64 PRESS = 16.0 Etot = -27645.5213 EKtot = 5914.1686 EPtot = -33559.6899 BOND = 163.0042 ANGLE = 338.3419 DIHED = 466.6843 1-4 NB = 176.3787 1-4 EEL = -356.0807 VDWAALS = 3905.8579 EELEC = -38253.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2701.1181 VIRIAL = 2668.2525 VOLUME = 95401.6823 Density = 1.0429 Ewald error estimate: 0.8731E-04 ------------------------------------------------------------------------------ NSTEP = 33100 TIME(PS) = 86.200 TEMP(K) = 301.68 PRESS = 114.1 Etot = -27717.7057 EKtot = 5856.8369 EPtot = -33574.5426 BOND = 155.4333 ANGLE = 339.2464 DIHED = 456.8286 1-4 NB = 162.8467 1-4 EEL = -370.9161 VDWAALS = 3891.0121 EELEC = -38208.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2667.0362 VIRIAL = 2431.9548 VOLUME = 95452.8327 Density = 1.0424 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ NSTEP = 33200 TIME(PS) = 86.400 TEMP(K) = 297.08 PRESS = 229.8 Etot = -27769.1705 EKtot = 5767.5373 EPtot = -33536.7078 BOND = 144.8191 ANGLE = 360.7200 DIHED = 464.8588 1-4 NB = 167.4051 1-4 EEL = -352.1687 VDWAALS = 3986.1879 EELEC = -38308.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.5957 VIRIAL = 2218.4411 VOLUME = 95555.1569 Density = 1.0412 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ NSTEP = 33300 TIME(PS) = 86.600 TEMP(K) = 296.39 PRESS = -185.2 Etot = -27862.6340 EKtot = 5754.1615 EPtot = -33616.7955 BOND = 170.6587 ANGLE = 334.8883 DIHED = 449.1355 1-4 NB = 172.1356 1-4 EEL = -355.9575 VDWAALS = 3847.9070 EELEC = -38235.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2606.1590 VIRIAL = 2988.5687 VOLUME = 95648.9894 Density = 1.0402 Ewald error estimate: 0.1256E-03 ------------------------------------------------------------------------------ NSTEP = 33400 TIME(PS) = 86.800 TEMP(K) = 292.14 PRESS = -488.4 Etot = -27808.7042 EKtot = 5671.5354 EPtot = -33480.2396 BOND = 151.1580 ANGLE = 350.4208 DIHED = 445.2392 1-4 NB = 168.2752 1-4 EEL = -358.2415 VDWAALS = 3756.8992 EELEC = -37993.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2573.7876 VIRIAL = 3581.7252 VOLUME = 95578.2899 Density = 1.0410 Ewald error estimate: 0.1796E-03 ------------------------------------------------------------------------------ NSTEP = 33500 TIME(PS) = 87.000 TEMP(K) = 295.52 PRESS = 36.8 Etot = -27808.4553 EKtot = 5737.2206 EPtot = -33545.6759 BOND = 173.3337 ANGLE = 343.9733 DIHED = 460.7987 1-4 NB = 168.5325 1-4 EEL = -373.6529 VDWAALS = 3952.3163 EELEC = -38270.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2608.5472 VIRIAL = 2532.7252 VOLUME = 95439.1451 Density = 1.0425 Ewald error estimate: 0.2773E-04 ------------------------------------------------------------------------------ NSTEP = 33600 TIME(PS) = 87.200 TEMP(K) = 297.63 PRESS = 623.1 Etot = -27771.8602 EKtot = 5778.2010 EPtot = -33550.0612 BOND = 166.9654 ANGLE = 334.1461 DIHED = 456.1791 1-4 NB = 160.5225 1-4 EEL = -349.0270 VDWAALS = 3960.8469 EELEC = -38279.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2656.9049 VIRIAL = 1372.1510 VOLUME = 95500.4732 Density = 1.0418 Ewald error estimate: 0.1903E-03 ------------------------------------------------------------------------------ NSTEP = 33700 TIME(PS) = 87.400 TEMP(K) = 294.82 PRESS = 10.5 Etot = -27712.0170 EKtot = 5723.6415 EPtot = -33435.6585 BOND = 154.7674 ANGLE = 348.2197 DIHED = 461.9711 1-4 NB = 171.5476 1-4 EEL = -363.1641 VDWAALS = 3949.3135 EELEC = -38158.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2594.1614 VIRIAL = 2572.5221 VOLUME = 95555.5187 Density = 1.0412 Ewald error estimate: 0.6956E-04 ------------------------------------------------------------------------------ NSTEP = 33800 TIME(PS) = 87.600 TEMP(K) = 297.28 PRESS = -212.2 Etot = -27763.1084 EKtot = 5771.3059 EPtot = -33534.4142 BOND = 148.6665 ANGLE = 339.5008 DIHED = 453.8989 1-4 NB = 169.3696 1-4 EEL = -350.4706 VDWAALS = 3863.7334 EELEC = -38159.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2649.6498 VIRIAL = 3087.5026 VOLUME = 95564.9794 Density = 1.0411 Ewald error estimate: 0.1014E-03 ------------------------------------------------------------------------------ NSTEP = 33900 TIME(PS) = 87.800 TEMP(K) = 296.82 PRESS = -300.6 Etot = -27762.9611 EKtot = 5762.4827 EPtot = -33525.4438 BOND = 137.4119 ANGLE = 335.1346 DIHED = 456.1276 1-4 NB = 167.5832 1-4 EEL = -358.4056 VDWAALS = 3831.3561 EELEC = -38094.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2634.5179 VIRIAL = 3254.7886 VOLUME = 95581.2271 Density = 1.0410 Ewald error estimate: 0.1502E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004532 0.03(Removed) NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.51 PRESS = 106.9 Etot = -27728.1996 EKtot = 5795.2474 EPtot = -33523.4470 BOND = 162.7524 ANGLE = 352.8427 DIHED = 452.2732 1-4 NB = 160.1929 1-4 EEL = -363.2814 VDWAALS = 3964.5701 EELEC = -38252.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2704.3966 VIRIAL = 2483.9069 VOLUME = 95568.3842 Density = 1.0411 Ewald error estimate: 0.2323E-03 ------------------------------------------------------------------------------ NSTEP = 34100 TIME(PS) = 88.200 TEMP(K) = 296.33 PRESS = -277.6 Etot = -27692.7620 EKtot = 5752.9539 EPtot = -33445.7158 BOND = 147.3618 ANGLE = 329.5156 DIHED = 444.0601 1-4 NB = 163.2406 1-4 EEL = -361.6793 VDWAALS = 3951.1198 EELEC = -38119.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2661.5477 VIRIAL = 3234.7101 VOLUME = 95616.0670 Density = 1.0406 Ewald error estimate: 0.9607E-04 ------------------------------------------------------------------------------ NSTEP = 34200 TIME(PS) = 88.400 TEMP(K) = 300.16 PRESS = -406.5 Etot = -27676.2941 EKtot = 5827.3354 EPtot = -33503.6295 BOND = 160.3424 ANGLE = 343.5484 DIHED = 440.0621 1-4 NB = 165.0728 1-4 EEL = -366.4642 VDWAALS = 3859.4619 EELEC = -38105.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2689.6625 VIRIAL = 3528.5331 VOLUME = 95582.3125 Density = 1.0410 Ewald error estimate: 0.2499E-05 ------------------------------------------------------------------------------ NSTEP = 34300 TIME(PS) = 88.600 TEMP(K) = 299.71 PRESS = 79.1 Etot = -27634.3217 EKtot = 5818.5154 EPtot = -33452.8371 BOND = 163.7673 ANGLE = 362.8118 DIHED = 447.0095 1-4 NB = 171.9291 1-4 EEL = -364.6747 VDWAALS = 3870.2416 EELEC = -38103.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2705.0759 VIRIAL = 2541.7700 VOLUME = 95611.1020 Density = 1.0406 Ewald error estimate: 0.2118E-05 ------------------------------------------------------------------------------ NSTEP = 34400 TIME(PS) = 88.800 TEMP(K) = 301.28 PRESS = -43.6 Etot = -27633.3070 EKtot = 5849.0846 EPtot = -33482.3917 BOND = 148.2650 ANGLE = 349.6432 DIHED = 472.3175 1-4 NB = 168.4622 1-4 EEL = -342.6101 VDWAALS = 3894.7949 EELEC = -38173.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2771.2967 VIRIAL = 2861.3237 VOLUME = 95602.6724 Density = 1.0407 Ewald error estimate: 0.3683E-04 ------------------------------------------------------------------------------ NSTEP = 34500 TIME(PS) = 89.000 TEMP(K) = 297.75 PRESS = -157.8 Etot = -27651.8906 EKtot = 5780.5545 EPtot = -33432.4451 BOND = 144.7826 ANGLE = 328.6834 DIHED = 453.0247 1-4 NB = 167.9451 1-4 EEL = -348.9255 VDWAALS = 3803.8987 EELEC = -37981.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.1735 VIRIAL = 2985.1214 VOLUME = 95653.3286 Density = 1.0402 Ewald error estimate: 0.5815E-04 ------------------------------------------------------------------------------ NSTEP = 34600 TIME(PS) = 89.200 TEMP(K) = 299.73 PRESS = -162.9 Etot = -27611.8665 EKtot = 5818.8813 EPtot = -33430.7477 BOND = 151.9471 ANGLE = 328.2758 DIHED = 455.8960 1-4 NB = 169.4408 1-4 EEL = -339.1994 VDWAALS = 3805.9174 EELEC = -38003.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2627.5686 VIRIAL = 2964.0499 VOLUME = 95649.9039 Density = 1.0402 Ewald error estimate: 0.2944E-04 ------------------------------------------------------------------------------ NSTEP = 34700 TIME(PS) = 89.400 TEMP(K) = 308.58 PRESS = 182.6 Etot = -27471.7774 EKtot = 5990.6984 EPtot = -33462.4758 BOND = 155.7753 ANGLE = 343.7929 DIHED = 448.2158 1-4 NB = 167.2900 1-4 EEL = -337.7805 VDWAALS = 3860.8553 EELEC = -38100.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2739.5020 VIRIAL = 2362.2900 VOLUME = 95688.6214 Density = 1.0398 Ewald error estimate: 0.2354E-03 ------------------------------------------------------------------------------ NSTEP = 34800 TIME(PS) = 89.600 TEMP(K) = 309.34 PRESS = 446.8 Etot = -27390.0218 EKtot = 6005.4541 EPtot = -33395.4759 BOND = 173.3215 ANGLE = 343.2441 DIHED = 453.2100 1-4 NB = 165.0734 1-4 EEL = -358.6546 VDWAALS = 3956.2412 EELEC = -38127.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2763.1956 VIRIAL = 1839.4948 VOLUME = 95746.8328 Density = 1.0392 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ NSTEP = 34900 TIME(PS) = 89.800 TEMP(K) = 302.79 PRESS = -13.3 Etot = -27466.2568 EKtot = 5878.4055 EPtot = -33344.6623 BOND = 175.0855 ANGLE = 349.6423 DIHED = 459.1759 1-4 NB = 172.1396 1-4 EEL = -358.9350 VDWAALS = 3780.2020 EELEC = -37921.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2716.3941 VIRIAL = 2743.9200 VOLUME = 95762.7495 Density = 1.0390 Ewald error estimate: 0.3100E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003721 0.02(Removed) NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 304.63 PRESS = 278.4 Etot = -27379.1833 EKtot = 5914.0655 EPtot = -33293.2487 BOND = 150.9309 ANGLE = 343.5686 DIHED = 445.7969 1-4 NB = 168.6731 1-4 EEL = -327.5287 VDWAALS = 4009.9030 EELEC = -38084.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2722.1123 VIRIAL = 2146.1372 VOLUME = 95814.7198 Density = 1.0384 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ NSTEP = 35100 TIME(PS) = 90.200 TEMP(K) = 306.05 PRESS = 52.5 Etot = -27392.1644 EKtot = 5941.5441 EPtot = -33333.7084 BOND = 153.1384 ANGLE = 361.4901 DIHED = 453.3432 1-4 NB = 165.3175 1-4 EEL = -363.7074 VDWAALS = 3777.6613 EELEC = -37880.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.3399 VIRIAL = 2571.7622 VOLUME = 95808.8855 Density = 1.0385 Ewald error estimate: 0.7228E-04 ------------------------------------------------------------------------------ NSTEP = 35200 TIME(PS) = 90.400 TEMP(K) = 301.90 PRESS = -137.4 Etot = -27414.2595 EKtot = 5861.1231 EPtot = -33275.3826 BOND = 161.3470 ANGLE = 363.6237 DIHED = 447.0506 1-4 NB = 159.9877 1-4 EEL = -372.4314 VDWAALS = 3841.3124 EELEC = -37876.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.4514 VIRIAL = 3002.5998 VOLUME = 95746.8068 Density = 1.0392 Ewald error estimate: 0.1959E-03 ------------------------------------------------------------------------------ NSTEP = 35300 TIME(PS) = 90.600 TEMP(K) = 305.22 PRESS = -156.0 Etot = -27413.1712 EKtot = 5925.5412 EPtot = -33338.7124 BOND = 142.2178 ANGLE = 368.1862 DIHED = 455.6100 1-4 NB = 171.9223 1-4 EEL = -379.3694 VDWAALS = 3817.0304 EELEC = -37914.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2809.2565 VIRIAL = 3131.4846 VOLUME = 95691.8377 Density = 1.0398 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ NSTEP = 35400 TIME(PS) = 90.800 TEMP(K) = 298.20 PRESS = 87.9 Etot = -27521.0907 EKtot = 5789.1902 EPtot = -33310.2809 BOND = 168.1621 ANGLE = 361.1312 DIHED = 464.1982 1-4 NB = 170.0535 1-4 EEL = -365.5041 VDWAALS = 3857.2945 EELEC = -37965.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.7975 VIRIAL = 2533.2598 VOLUME = 95669.6867 Density = 1.0400 Ewald error estimate: 0.1904E-03 ------------------------------------------------------------------------------ NSTEP = 35500 TIME(PS) = 91.000 TEMP(K) = 307.18 PRESS = -115.9 Etot = -27503.4690 EKtot = 5963.4626 EPtot = -33466.9316 BOND = 157.9671 ANGLE = 339.9077 DIHED = 453.3658 1-4 NB = 168.8736 1-4 EEL = -336.4994 VDWAALS = 3861.4971 EELEC = -38112.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2750.7950 VIRIAL = 2990.4599 VOLUME = 95755.5079 Density = 1.0391 Ewald error estimate: 0.6316E-04 ------------------------------------------------------------------------------ NSTEP = 35600 TIME(PS) = 91.200 TEMP(K) = 303.53 PRESS = 200.5 Etot = -27446.1795 EKtot = 5892.7018 EPtot = -33338.8812 BOND = 157.1686 ANGLE = 345.3478 DIHED = 460.3970 1-4 NB = 166.6146 1-4 EEL = -366.2778 VDWAALS = 3902.7050 EELEC = -38004.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2731.6175 VIRIAL = 2316.9283 VOLUME = 95771.2700 Density = 1.0389 Ewald error estimate: 0.3286E-04 ------------------------------------------------------------------------------ NSTEP = 35700 TIME(PS) = 91.400 TEMP(K) = 300.80 PRESS = 240.8 Etot = -27440.3272 EKtot = 5839.7165 EPtot = -33280.0437 BOND = 169.9647 ANGLE = 347.8494 DIHED = 454.8072 1-4 NB = 169.3692 1-4 EEL = -328.9434 VDWAALS = 3887.0994 EELEC = -37980.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.5676 VIRIAL = 2188.5358 VOLUME = 95773.4486 Density = 1.0389 Ewald error estimate: 0.5836E-04 ------------------------------------------------------------------------------ NSTEP = 35800 TIME(PS) = 91.600 TEMP(K) = 300.02 PRESS = -123.5 Etot = -27479.2420 EKtot = 5824.5728 EPtot = -33303.8148 BOND = 164.3599 ANGLE = 383.3249 DIHED = 459.5929 1-4 NB = 170.6586 1-4 EEL = -377.0564 VDWAALS = 3833.4039 EELEC = -37938.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2683.3816 VIRIAL = 2938.6411 VOLUME = 95750.8500 Density = 1.0391 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ NSTEP = 35900 TIME(PS) = 91.800 TEMP(K) = 298.98 PRESS = -73.6 Etot = -27565.5143 EKtot = 5804.3522 EPtot = -33369.8665 BOND = 147.9959 ANGLE = 351.8075 DIHED = 455.8570 1-4 NB = 165.9851 1-4 EEL = -338.5376 VDWAALS = 3822.6408 EELEC = -37975.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.3890 VIRIAL = 2844.6212 VOLUME = 95767.8987 Density = 1.0389 Ewald error estimate: 0.1572E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004036 0.03(Removed) NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 299.64 PRESS = -90.0 Etot = -27602.4995 EKtot = 5817.1126 EPtot = -33419.6122 BOND = 174.9763 ANGLE = 353.1312 DIHED = 445.7054 1-4 NB = 165.3775 1-4 EEL = -358.6929 VDWAALS = 3873.1659 EELEC = -38073.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.1823 VIRIAL = 2872.3163 VOLUME = 95771.8941 Density = 1.0389 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ NSTEP = 36100 TIME(PS) = 92.200 TEMP(K) = 303.59 PRESS = 24.5 Etot = -27633.3119 EKtot = 5893.8278 EPtot = -33527.1398 BOND = 157.1969 ANGLE = 329.4553 DIHED = 446.2659 1-4 NB = 171.2427 1-4 EEL = -344.5921 VDWAALS = 3919.8084 EELEC = -38206.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2691.9416 VIRIAL = 2641.2955 VOLUME = 95836.9484 Density = 1.0382 Ewald error estimate: 0.8848E-04 ------------------------------------------------------------------------------ NSTEP = 36200 TIME(PS) = 92.400 TEMP(K) = 298.10 PRESS = 315.1 Etot = -27670.1003 EKtot = 5787.3415 EPtot = -33457.4418 BOND = 174.0471 ANGLE = 358.7900 DIHED = 446.7680 1-4 NB = 170.7669 1-4 EEL = -358.3754 VDWAALS = 3978.2480 EELEC = -38227.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.6410 VIRIAL = 2038.2153 VOLUME = 95899.0406 Density = 1.0375 Ewald error estimate: 0.9285E-04 ------------------------------------------------------------------------------ NSTEP = 36300 TIME(PS) = 92.600 TEMP(K) = 302.26 PRESS = 32.3 Etot = -27634.4217 EKtot = 5868.0485 EPtot = -33502.4702 BOND = 153.4580 ANGLE = 358.5112 DIHED = 447.1143 1-4 NB = 176.0318 1-4 EEL = -352.7016 VDWAALS = 3881.2892 EELEC = -38166.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2654.9018 VIRIAL = 2588.1590 VOLUME = 95814.7262 Density = 1.0384 Ewald error estimate: 0.1716E-03 ------------------------------------------------------------------------------ NSTEP = 36400 TIME(PS) = 92.800 TEMP(K) = 298.78 PRESS = -101.7 Etot = -27684.5250 EKtot = 5800.5613 EPtot = -33485.0864 BOND = 155.5922 ANGLE = 345.2122 DIHED = 453.6710 1-4 NB = 168.0634 1-4 EEL = -337.7543 VDWAALS = 3903.6222 EELEC = -38173.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2657.3635 VIRIAL = 2867.6760 VOLUME = 95787.5303 Density = 1.0387 Ewald error estimate: 0.2423E-03 ------------------------------------------------------------------------------ NSTEP = 36500 TIME(PS) = 93.000 TEMP(K) = 301.39 PRESS = -268.2 Etot = -27663.6524 EKtot = 5851.1514 EPtot = -33514.8038 BOND = 159.8293 ANGLE = 353.6592 DIHED = 446.3487 1-4 NB = 168.4623 1-4 EEL = -370.5954 VDWAALS = 3794.8970 EELEC = -38067.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2688.7841 VIRIAL = 3243.3027 VOLUME = 95761.4922 Density = 1.0390 Ewald error estimate: 0.4290E-04 ------------------------------------------------------------------------------ NSTEP = 36600 TIME(PS) = 93.200 TEMP(K) = 301.03 PRESS = -329.9 Etot = -27656.0998 EKtot = 5844.1453 EPtot = -33500.2451 BOND = 163.4178 ANGLE = 359.3274 DIHED = 440.4900 1-4 NB = 165.0776 1-4 EEL = -355.8864 VDWAALS = 3817.6968 EELEC = -38090.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2699.5011 VIRIAL = 3380.8136 VOLUME = 95662.0306 Density = 1.0401 Ewald error estimate: 0.2060E-03 ------------------------------------------------------------------------------ NSTEP = 36700 TIME(PS) = 93.400 TEMP(K) = 302.92 PRESS = -160.4 Etot = -27664.8621 EKtot = 5880.8743 EPtot = -33545.7365 BOND = 150.1606 ANGLE = 339.6883 DIHED = 434.2364 1-4 NB = 163.3014 1-4 EEL = -334.3380 VDWAALS = 3838.5538 EELEC = -38137.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2629.8998 VIRIAL = 2961.1266 VOLUME = 95651.6461 Density = 1.0402 Ewald error estimate: 0.1141E-03 ------------------------------------------------------------------------------ NSTEP = 36800 TIME(PS) = 93.600 TEMP(K) = 299.24 PRESS = -190.7 Etot = -27665.2144 EKtot = 5809.4036 EPtot = -33474.6180 BOND = 157.2520 ANGLE = 374.5271 DIHED = 433.8483 1-4 NB = 165.1785 1-4 EEL = -359.5053 VDWAALS = 3826.7648 EELEC = -38072.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2644.4684 VIRIAL = 3038.1439 VOLUME = 95614.4396 Density = 1.0406 Ewald error estimate: 0.3034E-03 ------------------------------------------------------------------------------ NSTEP = 36900 TIME(PS) = 93.800 TEMP(K) = 298.50 PRESS = -239.1 Etot = -27722.3148 EKtot = 5794.9727 EPtot = -33517.2875 BOND = 144.7324 ANGLE = 354.8055 DIHED = 448.2794 1-4 NB = 162.2492 1-4 EEL = -342.1341 VDWAALS = 3864.0993 EELEC = -38149.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.2706 VIRIAL = 3157.3899 VOLUME = 95530.3539 Density = 1.0415 Ewald error estimate: 0.1228E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002934 0.01(Removed) NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 300.72 PRESS = -397.3 Etot = -27664.6373 EKtot = 5838.1508 EPtot = -33502.7881 BOND = 150.9717 ANGLE = 361.3634 DIHED = 451.3559 1-4 NB = 166.3083 1-4 EEL = -339.3686 VDWAALS = 3737.6962 EELEC = -38031.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2688.0877 VIRIAL = 3506.6700 VOLUME = 95436.3010 Density = 1.0425 Ewald error estimate: 0.1060E-03 ------------------------------------------------------------------------------ NSTEP = 37100 TIME(PS) = 94.200 TEMP(K) = 303.41 PRESS = 319.4 Etot = -27645.0208 EKtot = 5890.2709 EPtot = -33535.2917 BOND = 153.4145 ANGLE = 346.3775 DIHED = 455.1159 1-4 NB = 173.9632 1-4 EEL = -336.6136 VDWAALS = 3927.0917 EELEC = -38254.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2706.6437 VIRIAL = 2048.3696 VOLUME = 95464.5367 Density = 1.0422 Ewald error estimate: 0.7733E-04 ------------------------------------------------------------------------------ NSTEP = 37200 TIME(PS) = 94.400 TEMP(K) = 302.24 PRESS = 284.6 Etot = -27631.0415 EKtot = 5867.7187 EPtot = -33498.7602 BOND = 155.1895 ANGLE = 355.8583 DIHED = 460.3763 1-4 NB = 173.1103 1-4 EEL = -343.6049 VDWAALS = 3960.8724 EELEC = -38260.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2690.8455 VIRIAL = 2104.0299 VOLUME = 95506.9678 Density = 1.0418 Ewald error estimate: 0.4123E-04 ------------------------------------------------------------------------------ NSTEP = 37300 TIME(PS) = 94.600 TEMP(K) = 296.99 PRESS = 14.2 Etot = -27613.6182 EKtot = 5765.6445 EPtot = -33379.2627 BOND = 153.5070 ANGLE = 381.9937 DIHED = 451.5504 1-4 NB = 166.3629 1-4 EEL = -376.1529 VDWAALS = 3855.3202 EELEC = -38011.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2651.9564 VIRIAL = 2622.6566 VOLUME = 95496.7668 Density = 1.0419 Ewald error estimate: 0.1265E-03 ------------------------------------------------------------------------------ NSTEP = 37400 TIME(PS) = 94.800 TEMP(K) = 306.69 PRESS = -166.1 Etot = -27571.5305 EKtot = 5953.9950 EPtot = -33525.5255 BOND = 164.0291 ANGLE = 367.3710 DIHED = 467.3758 1-4 NB = 158.7726 1-4 EEL = -377.9118 VDWAALS = 3885.0571 EELEC = -38190.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2762.6992 VIRIAL = 3105.3927 VOLUME = 95560.1572 Density = 1.0412 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ NSTEP = 37500 TIME(PS) = 95.000 TEMP(K) = 303.17 PRESS = 102.6 Etot = -27572.6059 EKtot = 5885.6845 EPtot = -33458.2904 BOND = 161.8853 ANGLE = 345.2846 DIHED = 448.0790 1-4 NB = 171.4404 1-4 EEL = -352.8157 VDWAALS = 3889.4421 EELEC = -38121.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2710.3416 VIRIAL = 2498.5821 VOLUME = 95564.3281 Density = 1.0411 Ewald error estimate: 0.2473E-03 ------------------------------------------------------------------------------ NSTEP = 37600 TIME(PS) = 95.200 TEMP(K) = 302.60 PRESS = -173.1 Etot = -27588.2772 EKtot = 5874.6279 EPtot = -33462.9051 BOND = 168.9346 ANGLE = 333.9414 DIHED = 463.7225 1-4 NB = 168.6904 1-4 EEL = -354.3075 VDWAALS = 3809.7218 EELEC = -38053.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.0546 VIRIAL = 3066.3150 VOLUME = 95610.9900 Density = 1.0406 Ewald error estimate: 0.4979E-05 ------------------------------------------------------------------------------ NSTEP = 37700 TIME(PS) = 95.400 TEMP(K) = 299.88 PRESS = -22.1 Etot = -27625.8807 EKtot = 5821.9265 EPtot = -33447.8072 BOND = 163.5472 ANGLE = 319.9836 DIHED = 462.4464 1-4 NB = 167.9727 1-4 EEL = -349.5318 VDWAALS = 3832.3892 EELEC = -38044.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.5027 VIRIAL = 2727.0376 VOLUME = 95605.3280 Density = 1.0407 Ewald error estimate: 0.3430E-03 ------------------------------------------------------------------------------ NSTEP = 37800 TIME(PS) = 95.600 TEMP(K) = 299.98 PRESS = -235.0 Etot = -27668.7559 EKtot = 5823.7631 EPtot = -33492.5189 BOND = 160.2589 ANGLE = 312.2334 DIHED = 452.5226 1-4 NB = 169.4977 1-4 EEL = -342.0781 VDWAALS = 3796.4574 EELEC = -38041.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.5085 VIRIAL = 3172.3530 VOLUME = 95547.2160 Density = 1.0413 Ewald error estimate: 0.2039E-03 ------------------------------------------------------------------------------ NSTEP = 37900 TIME(PS) = 95.800 TEMP(K) = 300.30 PRESS = 158.1 Etot = -27631.1272 EKtot = 5829.9490 EPtot = -33461.0762 BOND = 167.7866 ANGLE = 350.3718 DIHED = 449.9488 1-4 NB = 164.1170 1-4 EEL = -351.9193 VDWAALS = 3929.9304 EELEC = -38171.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2669.0237 VIRIAL = 2343.2464 VOLUME = 95445.1836 Density = 1.0424 Ewald error estimate: 0.3294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.008688 0.12(Removed) NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 306.78 PRESS = -42.0 Etot = -27663.0244 EKtot = 5955.7705 EPtot = -33618.7949 BOND = 137.8406 ANGLE = 330.1595 DIHED = 465.6313 1-4 NB = 166.6012 1-4 EEL = -362.1218 VDWAALS = 3887.5842 EELEC = -38244.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2715.0437 VIRIAL = 2801.5181 VOLUME = 95445.5796 Density = 1.0424 Ewald error estimate: 0.2388E-03 ------------------------------------------------------------------------------ NSTEP = 38100 TIME(PS) = 96.200 TEMP(K) = 301.95 PRESS = 34.3 Etot = -27648.7977 EKtot = 5862.1005 EPtot = -33510.8983 BOND = 167.0250 ANGLE = 344.5708 DIHED = 469.3425 1-4 NB = 159.7844 1-4 EEL = -347.7567 VDWAALS = 3821.5055 EELEC = -38125.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.5275 VIRIAL = 2629.8810 VOLUME = 95457.4743 Density = 1.0423 Ewald error estimate: 0.1610E-03 ------------------------------------------------------------------------------ NSTEP = 38200 TIME(PS) = 96.400 TEMP(K) = 303.26 PRESS = 5.9 Etot = -27647.6048 EKtot = 5887.3773 EPtot = -33534.9821 BOND = 152.2199 ANGLE = 357.6016 DIHED = 454.9967 1-4 NB = 169.1593 1-4 EEL = -366.3298 VDWAALS = 3889.6675 EELEC = -38192.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2778.6869 VIRIAL = 2766.5211 VOLUME = 95471.4441 Density = 1.0422 Ewald error estimate: 0.2177E-03 ------------------------------------------------------------------------------ NSTEP = 38300 TIME(PS) = 96.600 TEMP(K) = 303.53 PRESS = -136.4 Etot = -27675.6911 EKtot = 5892.7320 EPtot = -33568.4231 BOND = 159.0141 ANGLE = 360.9794 DIHED = 451.8914 1-4 NB = 174.2927 1-4 EEL = -330.3416 VDWAALS = 3952.7998 EELEC = -38337.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.7824 VIRIAL = 2967.9590 VOLUME = 95477.3196 Density = 1.0421 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ NSTEP = 38400 TIME(PS) = 96.800 TEMP(K) = 302.83 PRESS = 159.6 Etot = -27727.2264 EKtot = 5879.0147 EPtot = -33606.2410 BOND = 151.0982 ANGLE = 339.5003 DIHED = 442.3651 1-4 NB = 176.5274 1-4 EEL = -348.4261 VDWAALS = 3960.5436 EELEC = -38327.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2725.8853 VIRIAL = 2396.8779 VOLUME = 95504.7529 Density = 1.0418 Ewald error estimate: 0.6295E-04 ------------------------------------------------------------------------------ NSTEP = 38500 TIME(PS) = 97.000 TEMP(K) = 298.55 PRESS = 188.0 Etot = -27709.0116 EKtot = 5796.0856 EPtot = -33505.0972 BOND = 153.4926 ANGLE = 365.2481 DIHED = 457.3701 1-4 NB = 167.4184 1-4 EEL = -367.0616 VDWAALS = 3952.6513 EELEC = -38234.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2715.3791 VIRIAL = 2327.4692 VOLUME = 95567.6078 Density = 1.0411 Ewald error estimate: 0.5899E-04 ------------------------------------------------------------------------------ NSTEP = 38600 TIME(PS) = 97.200 TEMP(K) = 298.92 PRESS = -85.6 Etot = -27725.1247 EKtot = 5803.2261 EPtot = -33528.3508 BOND = 160.6636 ANGLE = 348.5389 DIHED = 459.0451 1-4 NB = 169.5479 1-4 EEL = -339.5927 VDWAALS = 3896.7270 EELEC = -38223.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.9937 VIRIAL = 2869.6557 VOLUME = 95570.2483 Density = 1.0411 Ewald error estimate: 0.2313E-03 ------------------------------------------------------------------------------ NSTEP = 38700 TIME(PS) = 97.400 TEMP(K) = 298.90 PRESS = -15.6 Etot = -27777.5233 EKtot = 5802.7294 EPtot = -33580.2528 BOND = 162.3293 ANGLE = 327.1900 DIHED = 459.8635 1-4 NB = 168.6696 1-4 EEL = -346.9215 VDWAALS = 3853.1068 EELEC = -38204.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2696.8427 VIRIAL = 2728.9957 VOLUME = 95608.0474 Density = 1.0407 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ NSTEP = 38800 TIME(PS) = 97.600 TEMP(K) = 299.87 PRESS = -625.9 Etot = -27655.8996 EKtot = 5821.6817 EPtot = -33477.5812 BOND = 152.3573 ANGLE = 344.6144 DIHED = 456.9925 1-4 NB = 170.6522 1-4 EEL = -369.8933 VDWAALS = 3645.0161 EELEC = -37877.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2646.0931 VIRIAL = 3936.3741 VOLUME = 95480.0173 Density = 1.0421 Ewald error estimate: 0.1568E-03 ------------------------------------------------------------------------------ NSTEP = 38900 TIME(PS) = 97.800 TEMP(K) = 297.77 PRESS = 88.0 Etot = -27662.4095 EKtot = 5780.9343 EPtot = -33443.3438 BOND = 152.3972 ANGLE = 347.0871 DIHED = 461.4856 1-4 NB = 170.3698 1-4 EEL = -366.7113 VDWAALS = 3932.6344 EELEC = -38140.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.6830 VIRIAL = 2505.3828 VOLUME = 95465.1535 Density = 1.0422 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.009185 0.13(Removed) NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 300.99 PRESS = 150.9 Etot = -27676.6657 EKtot = 5843.4617 EPtot = -33520.1274 BOND = 135.6248 ANGLE = 340.8261 DIHED = 448.1204 1-4 NB = 171.0117 1-4 EEL = -334.1597 VDWAALS = 3853.1066 EELEC = -38134.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2679.8451 VIRIAL = 2368.8041 VOLUME = 95445.4541 Density = 1.0424 Ewald error estimate: 0.2760E-03 ------------------------------------------------------------------------------ NSTEP = 39100 TIME(PS) = 98.200 TEMP(K) = 303.60 PRESS = 259.1 Etot = -27623.8853 EKtot = 5894.1212 EPtot = -33518.0065 BOND = 149.0150 ANGLE = 323.9988 DIHED = 464.6615 1-4 NB = 168.9321 1-4 EEL = -335.9012 VDWAALS = 3965.5434 EELEC = -38254.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2720.3692 VIRIAL = 2186.2342 VOLUME = 95488.4981 Density = 1.0420 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ NSTEP = 39200 TIME(PS) = 98.400 TEMP(K) = 300.04 PRESS = 51.8 Etot = -27625.6628 EKtot = 5824.8515 EPtot = -33450.5143 BOND = 149.8686 ANGLE = 344.9764 DIHED = 468.8376 1-4 NB = 173.9869 1-4 EEL = -351.9602 VDWAALS = 3799.1447 EELEC = -38035.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.0507 VIRIAL = 2571.1716 VOLUME = 95522.3225 Density = 1.0416 Ewald error estimate: 0.7622E-04 ------------------------------------------------------------------------------ NSTEP = 39300 TIME(PS) = 98.600 TEMP(K) = 302.41 PRESS = -61.9 Etot = -27627.9473 EKtot = 5870.9570 EPtot = -33498.9043 BOND = 159.8488 ANGLE = 349.2180 DIHED = 451.9943 1-4 NB = 172.5152 1-4 EEL = -346.0718 VDWAALS = 3910.1634 EELEC = -38196.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2708.6570 VIRIAL = 2836.2925 VOLUME = 95508.1124 Density = 1.0418 Ewald error estimate: 0.1331E-06 ------------------------------------------------------------------------------ NSTEP = 39400 TIME(PS) = 98.800 TEMP(K) = 298.68 PRESS = -362.2 Etot = -27609.6707 EKtot = 5798.6156 EPtot = -33408.2863 BOND = 154.8652 ANGLE = 334.4773 DIHED = 471.1407 1-4 NB = 171.3750 1-4 EEL = -359.3952 VDWAALS = 3715.3256 EELEC = -37896.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2682.8467 VIRIAL = 3429.7049 VOLUME = 95513.1093 Density = 1.0417 Ewald error estimate: 0.1611E-03 ------------------------------------------------------------------------------ NSTEP = 39500 TIME(PS) = 99.000 TEMP(K) = 295.16 PRESS = -165.9 Etot = -27643.5514 EKtot = 5730.2664 EPtot = -33373.8178 BOND = 164.1669 ANGLE = 329.7176 DIHED = 448.0621 1-4 NB = 166.8096 1-4 EEL = -329.4961 VDWAALS = 3828.4014 EELEC = -37981.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2677.0604 VIRIAL = 3019.1548 VOLUME = 95524.0810 Density = 1.0416 Ewald error estimate: 0.6932E-04 ------------------------------------------------------------------------------ NSTEP = 39600 TIME(PS) = 99.200 TEMP(K) = 298.51 PRESS = -13.3 Etot = -27638.2937 EKtot = 5795.1379 EPtot = -33433.4316 BOND = 160.3552 ANGLE = 364.0825 DIHED = 450.1930 1-4 NB = 164.5651 1-4 EEL = -358.2598 VDWAALS = 3883.6628 EELEC = -38098.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2637.5906 VIRIAL = 2664.9366 VOLUME = 95539.7146 Density = 1.0414 Ewald error estimate: 0.2960E-03 ------------------------------------------------------------------------------ NSTEP = 39700 TIME(PS) = 99.400 TEMP(K) = 297.72 PRESS = -192.7 Etot = -27650.6108 EKtot = 5779.9608 EPtot = -33430.5715 BOND = 169.1915 ANGLE = 334.7403 DIHED = 461.3463 1-4 NB = 182.5451 1-4 EEL = -323.5623 VDWAALS = 3911.2579 EELEC = -38166.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2663.3539 VIRIAL = 3060.8559 VOLUME = 95547.1827 Density = 1.0413 Ewald error estimate: 0.1656E-03 ------------------------------------------------------------------------------ NSTEP = 39800 TIME(PS) = 99.600 TEMP(K) = 297.79 PRESS = -157.3 Etot = -27627.8554 EKtot = 5781.1671 EPtot = -33409.0225 BOND = 157.6543 ANGLE = 325.7976 DIHED = 471.2644 1-4 NB = 169.9546 1-4 EEL = -357.1628 VDWAALS = 3805.2789 EELEC = -37981.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.1722 VIRIAL = 3006.0733 VOLUME = 95648.0326 Density = 1.0402 Ewald error estimate: 0.1050E-03 ------------------------------------------------------------------------------ NSTEP = 39900 TIME(PS) = 99.800 TEMP(K) = 299.31 PRESS = 278.6 Etot = -27592.4047 EKtot = 5810.7593 EPtot = -33403.1640 BOND = 158.2103 ANGLE = 362.1387 DIHED = 451.8246 1-4 NB = 171.9762 1-4 EEL = -347.4946 VDWAALS = 3917.4405 EELEC = -38117.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2724.3950 VIRIAL = 2149.0695 VOLUME = 95645.2828 Density = 1.0403 Ewald error estimate: 0.1472E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002680 0.01(Removed) NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.26 PRESS = -73.8 Etot = -27617.6071 EKtot = 5770.9969 EPtot = -33388.6040 BOND = 157.4007 ANGLE = 360.3969 DIHED = 459.4657 1-4 NB = 156.9336 1-4 EEL = -354.0917 VDWAALS = 3895.8427 EELEC = -38064.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2720.3048 VIRIAL = 2872.7794 VOLUME = 95681.8113 Density = 1.0399 Ewald error estimate: 0.1547E-03 ------------------------------------------------------------------------------ NSTEP = 40100 TIME(PS) = 100.200 TEMP(K) = 298.14 PRESS = 176.9 Etot = -27686.0721 EKtot = 5788.0359 EPtot = -33474.1080 BOND = 141.8314 ANGLE = 343.3148 DIHED = 466.6027 1-4 NB = 168.7265 1-4 EEL = -371.6959 VDWAALS = 3922.8205 EELEC = -38145.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2637.3531 VIRIAL = 2272.0808 VOLUME = 95647.8884 Density = 1.0402 Ewald error estimate: 0.9390E-04 ------------------------------------------------------------------------------ NSTEP = 40200 TIME(PS) = 100.400 TEMP(K) = 296.36 PRESS = -32.0 Etot = -27653.7842 EKtot = 5753.4940 EPtot = -33407.2783 BOND = 154.0021 ANGLE = 341.7997 DIHED = 460.8355 1-4 NB = 161.1703 1-4 EEL = -342.6076 VDWAALS = 3820.2016 EELEC = -38002.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2646.9695 VIRIAL = 2713.1249 VOLUME = 95650.6317 Density = 1.0402 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ NSTEP = 40300 TIME(PS) = 100.600 TEMP(K) = 300.34 PRESS = -52.1 Etot = -27676.4450 EKtot = 5830.6821 EPtot = -33507.1271 BOND = 157.6374 ANGLE = 357.5555 DIHED = 465.5850 1-4 NB = 175.8473 1-4 EEL = -353.9443 VDWAALS = 3889.6728 EELEC = -38199.4808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2738.9851 VIRIAL = 2846.4432 VOLUME = 95510.1592 Density = 1.0417 Ewald error estimate: 0.2065E-03 ------------------------------------------------------------------------------ NSTEP = 40400 TIME(PS) = 100.800 TEMP(K) = 298.15 PRESS = -500.7 Etot = -27717.7003 EKtot = 5788.1915 EPtot = -33505.8917 BOND = 154.9569 ANGLE = 328.8933 DIHED = 465.9541 1-4 NB = 173.1715 1-4 EEL = -346.1393 VDWAALS = 3792.0891 EELEC = -38074.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2684.1106 VIRIAL = 3716.6677 VOLUME = 95506.4490 Density = 1.0418 Ewald error estimate: 0.2111E-03 ------------------------------------------------------------------------------ NSTEP = 40500 TIME(PS) = 101.000 TEMP(K) = 299.04 PRESS = -111.1 Etot = -27684.0796 EKtot = 5805.5089 EPtot = -33489.5886 BOND = 160.9941 ANGLE = 335.8861 DIHED = 450.4394 1-4 NB = 161.5865 1-4 EEL = -355.0544 VDWAALS = 3874.8620 EELEC = -38118.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.7240 VIRIAL = 2916.6128 VOLUME = 95412.5005 Density = 1.0428 Ewald error estimate: 0.1713E-03 ------------------------------------------------------------------------------ NSTEP = 40600 TIME(PS) = 101.200 TEMP(K) = 299.44 PRESS = -236.3 Etot = -27643.4743 EKtot = 5813.2742 EPtot = -33456.7485 BOND = 168.7929 ANGLE = 328.5398 DIHED = 462.9148 1-4 NB = 172.4453 1-4 EEL = -342.2789 VDWAALS = 3805.1047 EELEC = -38052.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2719.8646 VIRIAL = 3206.7653 VOLUME = 95423.8994 Density = 1.0427 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ NSTEP = 40700 TIME(PS) = 101.400 TEMP(K) = 299.84 PRESS = 51.3 Etot = -27657.5052 EKtot = 5820.9791 EPtot = -33478.4843 BOND = 150.3988 ANGLE = 357.3929 DIHED = 440.9412 1-4 NB = 175.2940 1-4 EEL = -342.2780 VDWAALS = 3869.7634 EELEC = -38129.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2636.9231 VIRIAL = 2531.1752 VOLUME = 95386.9487 Density = 1.0431 Ewald error estimate: 0.1984E-03 ------------------------------------------------------------------------------ NSTEP = 40800 TIME(PS) = 101.600 TEMP(K) = 305.68 PRESS = -2.0 Etot = -27546.0516 EKtot = 5934.4317 EPtot = -33480.4833 BOND = 155.8679 ANGLE = 349.9116 DIHED = 465.5451 1-4 NB = 163.3392 1-4 EEL = -348.1046 VDWAALS = 3880.0410 EELEC = -38147.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2705.1364 VIRIAL = 2709.2150 VOLUME = 95386.6779 Density = 1.0431 Ewald error estimate: 0.1568E-03 ------------------------------------------------------------------------------ NSTEP = 40900 TIME(PS) = 101.800 TEMP(K) = 300.51 PRESS = -117.0 Etot = -27648.3163 EKtot = 5833.9719 EPtot = -33482.2882 BOND = 173.5659 ANGLE = 357.0450 DIHED = 465.5109 1-4 NB = 168.0637 1-4 EEL = -362.6826 VDWAALS = 3851.4320 EELEC = -38135.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2671.5056 VIRIAL = 2912.2051 VOLUME = 95308.2957 Density = 1.0439 Ewald error estimate: 0.6938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004087 0.03(Removed) NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 296.47 PRESS = 29.2 Etot = -27697.2139 EKtot = 5755.6743 EPtot = -33452.8882 BOND = 161.2998 ANGLE = 357.2613 DIHED = 458.5246 1-4 NB = 174.2947 1-4 EEL = -370.8654 VDWAALS = 3887.9346 EELEC = -38121.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2647.2216 VIRIAL = 2587.1119 VOLUME = 95284.8136 Density = 1.0442 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ NSTEP = 41100 TIME(PS) = 102.200 TEMP(K) = 300.17 PRESS = 100.8 Etot = -27649.7553 EKtot = 5827.4459 EPtot = -33477.2012 BOND = 155.6582 ANGLE = 367.9896 DIHED = 448.6978 1-4 NB = 169.3918 1-4 EEL = -350.1131 VDWAALS = 3847.9798 EELEC = -38116.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2715.6476 VIRIAL = 2508.2439 VOLUME = 95326.6247 Density = 1.0437 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ NSTEP = 41200 TIME(PS) = 102.400 TEMP(K) = 299.56 PRESS = -67.4 Etot = -27727.4424 EKtot = 5815.5661 EPtot = -33543.0084 BOND = 150.5681 ANGLE = 357.2097 DIHED = 442.8651 1-4 NB = 169.5147 1-4 EEL = -361.3223 VDWAALS = 3863.8053 EELEC = -38165.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2710.5404 VIRIAL = 2849.2717 VOLUME = 95313.1486 Density = 1.0439 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ NSTEP = 41300 TIME(PS) = 102.600 TEMP(K) = 302.07 PRESS = 164.6 Etot = -27573.8284 EKtot = 5864.3213 EPtot = -33438.1498 BOND = 164.9495 ANGLE = 378.0074 DIHED = 454.5420 1-4 NB = 166.0193 1-4 EEL = -362.0798 VDWAALS = 3941.6450 EELEC = -38181.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.6163 VIRIAL = 2335.6506 VOLUME = 95396.9866 Density = 1.0430 Ewald error estimate: 0.1294E-03 ------------------------------------------------------------------------------ NSTEP = 41400 TIME(PS) = 102.800 TEMP(K) = 301.33 PRESS = 213.3 Etot = -27567.6815 EKtot = 5849.9251 EPtot = -33417.6066 BOND = 156.7534 ANGLE = 379.7077 DIHED = 453.8567 1-4 NB = 163.5802 1-4 EEL = -336.7664 VDWAALS = 3885.2457 EELEC = -38119.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.1766 VIRIAL = 2247.9017 VOLUME = 95393.0604 Density = 1.0430 Ewald error estimate: 0.2953E-03 ------------------------------------------------------------------------------ NSTEP = 41500 TIME(PS) = 103.000 TEMP(K) = 301.13 PRESS = 43.3 Etot = -27586.9889 EKtot = 5846.0415 EPtot = -33433.0304 BOND = 155.6804 ANGLE = 363.4401 DIHED = 446.2577 1-4 NB = 170.6383 1-4 EEL = -364.8870 VDWAALS = 3898.3514 EELEC = -38102.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.2307 VIRIAL = 2596.8831 VOLUME = 95470.4290 Density = 1.0422 Ewald error estimate: 0.6780E-04 ------------------------------------------------------------------------------ NSTEP = 41600 TIME(PS) = 103.200 TEMP(K) = 306.05 PRESS = -154.2 Etot = -27545.8078 EKtot = 5941.5640 EPtot = -33487.3718 BOND = 161.1054 ANGLE = 350.2264 DIHED = 454.1010 1-4 NB = 167.6837 1-4 EEL = -351.8604 VDWAALS = 3836.9097 EELEC = -38105.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2721.1437 VIRIAL = 3038.9131 VOLUME = 95453.7848 Density = 1.0424 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ NSTEP = 41700 TIME(PS) = 103.400 TEMP(K) = 299.92 PRESS = 42.6 Etot = -27614.4755 EKtot = 5822.6496 EPtot = -33437.1252 BOND = 162.9286 ANGLE = 363.7010 DIHED = 461.6545 1-4 NB = 168.7424 1-4 EEL = -361.5772 VDWAALS = 3840.3593 EELEC = -38072.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2716.7852 VIRIAL = 2629.0079 VOLUME = 95493.2597 Density = 1.0419 Ewald error estimate: 0.1202E-03 ------------------------------------------------------------------------------ NSTEP = 41800 TIME(PS) = 103.600 TEMP(K) = 300.76 PRESS = -718.0 Etot = -27750.7541 EKtot = 5838.8888 EPtot = -33589.6430 BOND = 155.4535 ANGLE = 352.3422 DIHED = 448.9494 1-4 NB = 178.6763 1-4 EEL = -367.5760 VDWAALS = 3739.0566 EELEC = -38096.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2742.7045 VIRIAL = 4222.9648 VOLUME = 95488.6659 Density = 1.0420 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ NSTEP = 41900 TIME(PS) = 103.800 TEMP(K) = 299.18 PRESS = -23.7 Etot = -27727.0729 EKtot = 5808.2409 EPtot = -33535.3138 BOND = 144.4427 ANGLE = 354.0098 DIHED = 452.7164 1-4 NB = 165.5509 1-4 EEL = -352.1750 VDWAALS = 3929.4895 EELEC = -38229.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2710.4955 VIRIAL = 2759.3822 VOLUME = 95384.4486 Density = 1.0431 Ewald error estimate: 0.1202E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.009879 0.15(Removed) NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 296.10 PRESS = -98.0 Etot = -27695.5179 EKtot = 5748.5358 EPtot = -33444.0537 BOND = 181.2377 ANGLE = 357.1403 DIHED = 449.6724 1-4 NB = 167.5185 1-4 EEL = -355.2893 VDWAALS = 3786.0022 EELEC = -38030.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2696.7871 VIRIAL = 2898.7708 VOLUME = 95439.6391 Density = 1.0425 Ewald error estimate: 0.2648E-05 ------------------------------------------------------------------------------ NSTEP = 42100 TIME(PS) = 104.200 TEMP(K) = 299.60 PRESS = 311.5 Etot = -27630.4080 EKtot = 5816.3242 EPtot = -33446.7322 BOND = 142.7621 ANGLE = 342.1063 DIHED = 453.7842 1-4 NB = 170.6221 1-4 EEL = -335.1414 VDWAALS = 3926.8242 EELEC = -38147.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2651.0153 VIRIAL = 2009.7599 VOLUME = 95353.6488 Density = 1.0434 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ NSTEP = 42200 TIME(PS) = 104.400 TEMP(K) = 300.15 PRESS = 552.7 Etot = -27647.6065 EKtot = 5827.0998 EPtot = -33474.7064 BOND = 173.1562 ANGLE = 386.4621 DIHED = 453.2673 1-4 NB = 162.5854 1-4 EEL = -378.3881 VDWAALS = 3925.4541 EELEC = -38197.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.3937 VIRIAL = 1570.0054 VOLUME = 95473.9676 Density = 1.0421 Ewald error estimate: 0.4029E-04 ------------------------------------------------------------------------------ NSTEP = 42300 TIME(PS) = 104.600 TEMP(K) = 303.74 PRESS = 163.3 Etot = -27622.3541 EKtot = 5896.6856 EPtot = -33519.0397 BOND = 149.5016 ANGLE = 348.0419 DIHED = 458.3608 1-4 NB = 167.3586 1-4 EEL = -352.7396 VDWAALS = 3951.6364 EELEC = -38241.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2727.0459 VIRIAL = 2390.2835 VOLUME = 95534.4457 Density = 1.0415 Ewald error estimate: 0.2486E-03 ------------------------------------------------------------------------------ NSTEP = 42400 TIME(PS) = 104.800 TEMP(K) = 298.50 PRESS = 35.5 Etot = -27658.3399 EKtot = 5795.0388 EPtot = -33453.3787 BOND = 159.7041 ANGLE = 363.6985 DIHED = 449.3016 1-4 NB = 170.1247 1-4 EEL = -363.0855 VDWAALS = 3886.0969 EELEC = -38119.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2615.2369 VIRIAL = 2541.9614 VOLUME = 95511.5665 Density = 1.0417 Ewald error estimate: 0.2131E-03 ------------------------------------------------------------------------------ NSTEP = 42500 TIME(PS) = 105.000 TEMP(K) = 302.47 PRESS = -615.4 Etot = -27646.0854 EKtot = 5872.0237 EPtot = -33518.1092 BOND = 151.5776 ANGLE = 346.5604 DIHED = 463.9069 1-4 NB = 166.0125 1-4 EEL = -363.4003 VDWAALS = 3752.7256 EELEC = -38035.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.5103 VIRIAL = 3954.6572 VOLUME = 95444.1813 Density = 1.0425 Ewald error estimate: 0.3541E-05 ------------------------------------------------------------------------------ NSTEP = 42600 TIME(PS) = 105.200 TEMP(K) = 299.08 PRESS = 234.8 Etot = -27655.5222 EKtot = 5806.3780 EPtot = -33461.9002 BOND = 137.3076 ANGLE = 352.9728 DIHED = 465.6439 1-4 NB = 174.9280 1-4 EEL = -359.8776 VDWAALS = 3962.8508 EELEC = -38195.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2665.2329 VIRIAL = 2181.6499 VOLUME = 95401.0180 Density = 1.0429 Ewald error estimate: 0.3937E-04 ------------------------------------------------------------------------------ NSTEP = 42700 TIME(PS) = 105.400 TEMP(K) = 295.02 PRESS = 203.8 Etot = -27726.4597 EKtot = 5727.5521 EPtot = -33454.0119 BOND = 138.8420 ANGLE = 344.8266 DIHED = 451.7861 1-4 NB = 174.7534 1-4 EEL = -357.8141 VDWAALS = 3903.2259 EELEC = -38109.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2620.3549 VIRIAL = 2200.0001 VOLUME = 95508.6222 Density = 1.0418 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ NSTEP = 42800 TIME(PS) = 105.600 TEMP(K) = 302.31 PRESS = -150.8 Etot = -27608.7787 EKtot = 5869.0770 EPtot = -33477.8557 BOND = 143.9839 ANGLE = 320.1775 DIHED = 455.1709 1-4 NB = 176.5830 1-4 EEL = -357.7629 VDWAALS = 3807.4842 EELEC = -38023.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2693.2332 VIRIAL = 3004.1645 VOLUME = 95481.0951 Density = 1.0421 Ewald error estimate: 0.1485E-03 ------------------------------------------------------------------------------ NSTEP = 42900 TIME(PS) = 105.800 TEMP(K) = 300.67 PRESS = -307.0 Etot = -27659.6449 EKtot = 5837.1502 EPtot = -33496.7951 BOND = 146.9470 ANGLE = 346.6920 DIHED = 450.8529 1-4 NB = 166.1653 1-4 EEL = -358.1366 VDWAALS = 3872.9075 EELEC = -38122.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2716.4596 VIRIAL = 3349.1526 VOLUME = 95454.8511 Density = 1.0423 Ewald error estimate: 0.2756E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003534 0.02(Removed) NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 291.86 PRESS = -405.5 Etot = -27704.1444 EKtot = 5666.0610 EPtot = -33370.2054 BOND = 151.3405 ANGLE = 343.0148 DIHED = 465.5287 1-4 NB = 171.2273 1-4 EEL = -381.6041 VDWAALS = 3846.1436 EELEC = -37965.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2609.9778 VIRIAL = 3445.5312 VOLUME = 95445.2083 Density = 1.0424 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ NSTEP = 43100 TIME(PS) = 106.200 TEMP(K) = 302.31 PRESS = 75.9 Etot = -27627.6915 EKtot = 5869.0282 EPtot = -33496.7197 BOND = 138.9657 ANGLE = 357.9156 DIHED = 460.6345 1-4 NB = 165.7219 1-4 EEL = -372.3518 VDWAALS = 3800.4780 EELEC = -38048.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2710.4494 VIRIAL = 2554.2135 VOLUME = 95346.6046 Density = 1.0435 Ewald error estimate: 0.1515E-03 ------------------------------------------------------------------------------ NSTEP = 43200 TIME(PS) = 106.400 TEMP(K) = 298.05 PRESS = -153.6 Etot = -27719.1602 EKtot = 5786.3797 EPtot = -33505.5398 BOND = 151.8655 ANGLE = 350.1144 DIHED = 450.9877 1-4 NB = 173.4066 1-4 EEL = -374.1607 VDWAALS = 3837.1365 EELEC = -38094.8899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.5771 VIRIAL = 2975.8783 VOLUME = 95358.0955 Density = 1.0434 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ NSTEP = 43300 TIME(PS) = 106.600 TEMP(K) = 300.09 PRESS = -219.9 Etot = -27760.6543 EKtot = 5825.8289 EPtot = -33586.4832 BOND = 160.1413 ANGLE = 365.4911 DIHED = 439.0088 1-4 NB = 157.8056 1-4 EEL = -360.1817 VDWAALS = 3856.4330 EELEC = -38205.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2666.2957 VIRIAL = 3118.9199 VOLUME = 95323.9513 Density = 1.0438 Ewald error estimate: 0.1576E-03 ------------------------------------------------------------------------------ NSTEP = 43400 TIME(PS) = 106.800 TEMP(K) = 295.81 PRESS = 141.2 Etot = -27873.0236 EKtot = 5742.8124 EPtot = -33615.8360 BOND = 147.1573 ANGLE = 345.0144 DIHED = 461.2822 1-4 NB = 175.3443 1-4 EEL = -356.2063 VDWAALS = 3956.7250 EELEC = -38345.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2614.4544 VIRIAL = 2323.6753 VOLUME = 95349.3308 Density = 1.0435 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ NSTEP = 43500 TIME(PS) = 107.000 TEMP(K) = 295.35 PRESS = -64.2 Etot = -27831.9993 EKtot = 5733.8393 EPtot = -33565.8386 BOND = 151.0957 ANGLE = 362.2943 DIHED = 454.6005 1-4 NB = 166.6095 1-4 EEL = -357.0241 VDWAALS = 3905.1323 EELEC = -38248.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.6562 VIRIAL = 2784.8596 VOLUME = 95367.5877 Density = 1.0433 Ewald error estimate: 0.1229E-03 ------------------------------------------------------------------------------ NSTEP = 43600 TIME(PS) = 107.200 TEMP(K) = 302.20 PRESS = -47.0 Etot = -27695.1974 EKtot = 5866.9560 EPtot = -33562.1533 BOND = 150.2372 ANGLE = 369.1476 DIHED = 443.7367 1-4 NB = 162.7753 1-4 EEL = -352.1689 VDWAALS = 3895.0428 EELEC = -38230.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.1819 VIRIAL = 2814.8943 VOLUME = 95357.7757 Density = 1.0434 Ewald error estimate: 0.1810E-04 ------------------------------------------------------------------------------ NSTEP = 43700 TIME(PS) = 107.400 TEMP(K) = 295.98 PRESS = -341.1 Etot = -27734.2163 EKtot = 5746.2024 EPtot = -33480.4187 BOND = 159.8652 ANGLE = 368.3145 DIHED = 457.9326 1-4 NB = 171.5890 1-4 EEL = -369.0841 VDWAALS = 3810.4385 EELEC = -38079.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2629.5214 VIRIAL = 3331.9360 VOLUME = 95370.2277 Density = 1.0433 Ewald error estimate: 0.2860E-03 ------------------------------------------------------------------------------ NSTEP = 43800 TIME(PS) = 107.600 TEMP(K) = 301.85 PRESS = -0.9 Etot = -27696.3022 EKtot = 5860.0612 EPtot = -33556.3634 BOND = 153.2625 ANGLE = 341.4369 DIHED = 471.6016 1-4 NB = 164.8267 1-4 EEL = -364.0960 VDWAALS = 3894.2356 EELEC = -38217.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2727.5373 VIRIAL = 2729.3292 VOLUME = 95412.4266 Density = 1.0428 Ewald error estimate: 0.6487E-04 ------------------------------------------------------------------------------ NSTEP = 43900 TIME(PS) = 107.800 TEMP(K) = 299.05 PRESS = 403.5 Etot = -27791.2027 EKtot = 5805.7840 EPtot = -33596.9867 BOND = 163.3003 ANGLE = 328.8308 DIHED = 469.3929 1-4 NB = 171.8430 1-4 EEL = -373.3946 VDWAALS = 3963.3594 EELEC = -38320.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.6421 VIRIAL = 1820.8662 VOLUME = 95468.8205 Density = 1.0422 Ewald error estimate: 0.3265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.001896 0.01(Removed) NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 295.03 PRESS = -104.0 Etot = -27764.4749 EKtot = 5727.7315 EPtot = -33492.2063 BOND = 147.8285 ANGLE = 332.5519 DIHED = 456.7170 1-4 NB = 176.2518 1-4 EEL = -353.5307 VDWAALS = 3852.8333 EELEC = -38104.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2543.6861 VIRIAL = 2758.0286 VOLUME = 95447.0865 Density = 1.0424 Ewald error estimate: 0.1519E-03 ------------------------------------------------------------------------------ NSTEP = 44100 TIME(PS) = 108.200 TEMP(K) = 299.94 PRESS = 455.0 Etot = -27716.6492 EKtot = 5822.9925 EPtot = -33539.6416 BOND = 170.8736 ANGLE = 329.2573 DIHED = 465.6633 1-4 NB = 178.8224 1-4 EEL = -366.6672 VDWAALS = 4002.4412 EELEC = -38320.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2641.8375 VIRIAL = 1704.2344 VOLUME = 95437.2891 Density = 1.0425 Ewald error estimate: 0.1795E-03 ------------------------------------------------------------------------------ NSTEP = 44200 TIME(PS) = 108.400 TEMP(K) = 300.26 PRESS = 107.6 Etot = -27707.0107 EKtot = 5829.2908 EPtot = -33536.3014 BOND = 150.3386 ANGLE = 359.1654 DIHED = 465.9619 1-4 NB = 167.7684 1-4 EEL = -366.2141 VDWAALS = 3927.0608 EELEC = -38240.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2680.3131 VIRIAL = 2458.4616 VOLUME = 95477.2973 Density = 1.0421 Ewald error estimate: 0.5629E-04 ------------------------------------------------------------------------------ NSTEP = 44300 TIME(PS) = 108.600 TEMP(K) = 298.40 PRESS = -271.3 Etot = -27699.4426 EKtot = 5793.0751 EPtot = -33492.5177 BOND = 164.4322 ANGLE = 336.6577 DIHED = 460.3833 1-4 NB = 172.4277 1-4 EEL = -369.0884 VDWAALS = 3875.1480 EELEC = -38132.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2652.8869 VIRIAL = 3212.2988 VOLUME = 95494.3398 Density = 1.0419 Ewald error estimate: 0.3562E-04 ------------------------------------------------------------------------------ NSTEP = 44400 TIME(PS) = 108.800 TEMP(K) = 301.17 PRESS = -91.0 Etot = -27663.7784 EKtot = 5846.7926 EPtot = -33510.5710 BOND = 174.6360 ANGLE = 351.4128 DIHED = 464.0742 1-4 NB = 168.5316 1-4 EEL = -375.0337 VDWAALS = 3882.6473 EELEC = -38176.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2627.6972 VIRIAL = 2815.2655 VOLUME = 95442.5167 Density = 1.0425 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ NSTEP = 44500 TIME(PS) = 109.000 TEMP(K) = 301.39 PRESS = -77.1 Etot = -27703.5312 EKtot = 5851.1007 EPtot = -33554.6319 BOND = 165.9627 ANGLE = 356.3366 DIHED = 454.7345 1-4 NB = 156.3837 1-4 EEL = -377.4287 VDWAALS = 3863.9064 EELEC = -38174.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2695.6714 VIRIAL = 2854.4033 VOLUME = 95408.2678 Density = 1.0429 Ewald error estimate: 0.1350E-03 ------------------------------------------------------------------------------ NSTEP = 44600 TIME(PS) = 109.200 TEMP(K) = 299.61 PRESS = -125.2 Etot = -27735.9463 EKtot = 5816.5168 EPtot = -33552.4631 BOND = 148.2956 ANGLE = 336.9960 DIHED = 477.2966 1-4 NB = 173.4219 1-4 EEL = -333.9747 VDWAALS = 3861.4170 EELEC = -38215.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2628.5894 VIRIAL = 2886.3989 VOLUME = 95386.0141 Density = 1.0431 Ewald error estimate: 0.1166E-03 ------------------------------------------------------------------------------ NSTEP = 44700 TIME(PS) = 109.400 TEMP(K) = 299.38 PRESS = 123.9 Etot = -27751.6347 EKtot = 5812.1024 EPtot = -33563.7371 BOND = 169.9442 ANGLE = 342.9323 DIHED = 465.1974 1-4 NB = 168.8493 1-4 EEL = -353.5329 VDWAALS = 4005.8952 EELEC = -38363.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2653.7940 VIRIAL = 2398.5422 VOLUME = 95437.9880 Density = 1.0425 Ewald error estimate: 0.6943E-04 ------------------------------------------------------------------------------ NSTEP = 44800 TIME(PS) = 109.600 TEMP(K) = 296.01 PRESS = 18.6 Etot = -27771.6940 EKtot = 5746.6542 EPtot = -33518.3482 BOND = 150.1608 ANGLE = 354.9123 DIHED = 449.1552 1-4 NB = 165.7611 1-4 EEL = -371.0988 VDWAALS = 3855.3444 EELEC = -38122.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2659.7793 VIRIAL = 2621.3575 VOLUME = 95495.7428 Density = 1.0419 Ewald error estimate: 0.1723E-03 ------------------------------------------------------------------------------ NSTEP = 44900 TIME(PS) = 109.800 TEMP(K) = 301.12 PRESS = 82.6 Etot = -27744.8779 EKtot = 5845.8437 EPtot = -33590.7217 BOND = 155.0625 ANGLE = 352.5091 DIHED = 445.9105 1-4 NB = 165.7322 1-4 EEL = -350.0162 VDWAALS = 3948.8368 EELEC = -38308.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2764.4211 VIRIAL = 2594.2516 VOLUME = 95461.9796 Density = 1.0423 Ewald error estimate: 0.6716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004685 0.03(Removed) NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 297.13 PRESS = -129.8 Etot = -27708.3563 EKtot = 5768.3834 EPtot = -33476.7397 BOND = 159.9732 ANGLE = 356.3887 DIHED = 464.4342 1-4 NB = 162.8682 1-4 EEL = -350.4820 VDWAALS = 3797.1124 EELEC = -38067.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2692.9648 VIRIAL = 2960.3992 VOLUME = 95431.2124 Density = 1.0426 Ewald error estimate: 0.2612E-03 ------------------------------------------------------------------------------ NSTEP = 45100 TIME(PS) = 110.200 TEMP(K) = 299.82 PRESS = 322.8 Etot = -27730.4060 EKtot = 5820.7078 EPtot = -33551.1138 BOND = 167.6073 ANGLE = 339.8500 DIHED = 442.8915 1-4 NB = 157.5599 1-4 EEL = -360.8826 VDWAALS = 3936.5325 EELEC = -38234.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2691.1870 VIRIAL = 2026.5116 VOLUME = 95378.4970 Density = 1.0432 Ewald error estimate: 0.9119E-04 ------------------------------------------------------------------------------ NSTEP = 45200 TIME(PS) = 110.400 TEMP(K) = 301.41 PRESS = 117.1 Etot = -27702.4451 EKtot = 5851.4553 EPtot = -33553.9004 BOND = 165.9658 ANGLE = 359.4015 DIHED = 451.0340 1-4 NB = 164.3879 1-4 EEL = -364.8965 VDWAALS = 3912.5199 EELEC = -38242.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2758.2601 VIRIAL = 2516.7418 VOLUME = 95484.3823 Density = 1.0420 Ewald error estimate: 0.1700E-03 ------------------------------------------------------------------------------ NSTEP = 45300 TIME(PS) = 110.600 TEMP(K) = 299.04 PRESS = -298.4 Etot = -27722.2400 EKtot = 5805.4879 EPtot = -33527.7279 BOND = 153.5137 ANGLE = 350.4154 DIHED = 445.2105 1-4 NB = 160.6830 1-4 EEL = -364.2692 VDWAALS = 3802.7825 EELEC = -38076.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2671.5364 VIRIAL = 3286.3075 VOLUME = 95410.1666 Density = 1.0428 Ewald error estimate: 0.3838E-04 ------------------------------------------------------------------------------ NSTEP = 45400 TIME(PS) = 110.800 TEMP(K) = 300.55 PRESS = -153.3 Etot = -27721.8530 EKtot = 5834.8647 EPtot = -33556.7178 BOND = 138.3779 ANGLE = 347.4306 DIHED = 469.5332 1-4 NB = 172.9284 1-4 EEL = -363.2796 VDWAALS = 3852.4989 EELEC = -38174.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.1736 VIRIAL = 2987.6930 VOLUME = 95353.2807 Density = 1.0435 Ewald error estimate: 0.2222E-03 ------------------------------------------------------------------------------ NSTEP = 45500 TIME(PS) = 111.000 TEMP(K) = 299.51 PRESS = -305.8 Etot = -27716.5971 EKtot = 5814.5720 EPtot = -33531.1691 BOND = 172.4266 ANGLE = 304.8817 DIHED = 477.4134 1-4 NB = 167.4475 1-4 EEL = -363.0949 VDWAALS = 3767.8107 EELEC = -38058.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2691.1011 VIRIAL = 3320.2958 VOLUME = 95287.3473 Density = 1.0442 Ewald error estimate: 0.1439E-03 ------------------------------------------------------------------------------ NSTEP = 45600 TIME(PS) = 111.200 TEMP(K) = 300.21 PRESS = -110.5 Etot = -27680.8948 EKtot = 5828.3224 EPtot = -33509.2172 BOND = 154.1708 ANGLE = 320.6879 DIHED = 463.5891 1-4 NB = 167.2271 1-4 EEL = -337.8120 VDWAALS = 3826.0464 EELEC = -38103.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2681.2949 VIRIAL = 2908.7123 VOLUME = 95278.9552 Density = 1.0443 Ewald error estimate: 0.3651E-03 ------------------------------------------------------------------------------ NSTEP = 45700 TIME(PS) = 111.400 TEMP(K) = 298.99 PRESS = 243.2 Etot = -27649.1217 EKtot = 5804.4832 EPtot = -33453.6050 BOND = 154.2530 ANGLE = 338.2792 DIHED = 444.8497 1-4 NB = 169.6963 1-4 EEL = -343.9561 VDWAALS = 3949.1502 EELEC = -38165.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2649.0254 VIRIAL = 2148.9612 VOLUME = 95237.3798 Density = 1.0447 Ewald error estimate: 0.1421E-03 ------------------------------------------------------------------------------ NSTEP = 45800 TIME(PS) = 111.600 TEMP(K) = 301.63 PRESS = -12.8 Etot = -27572.3686 EKtot = 5855.8885 EPtot = -33428.2571 BOND = 149.7947 ANGLE = 349.6621 DIHED = 469.5792 1-4 NB = 168.8743 1-4 EEL = -342.1732 VDWAALS = 3898.0781 EELEC = -38122.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.8564 VIRIAL = 2691.1629 VOLUME = 95288.8747 Density = 1.0442 Ewald error estimate: 0.2968E-04 ------------------------------------------------------------------------------ NSTEP = 45900 TIME(PS) = 111.800 TEMP(K) = 299.93 PRESS = -335.1 Etot = -27633.2048 EKtot = 5822.7561 EPtot = -33455.9609 BOND = 164.4831 ANGLE = 349.5522 DIHED = 450.1635 1-4 NB = 171.2168 1-4 EEL = -360.6132 VDWAALS = 3791.2798 EELEC = -38022.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2694.1441 VIRIAL = 3383.0203 VOLUME = 95210.1430 Density = 1.0450 Ewald error estimate: 0.1075E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.006125 0.06(Removed) NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 300.19 PRESS = 99.4 Etot = -27650.8143 EKtot = 5827.7612 EPtot = -33478.5755 BOND = 141.5038 ANGLE = 363.7206 DIHED = 456.4375 1-4 NB = 167.6708 1-4 EEL = -355.1056 VDWAALS = 3839.7172 EELEC = -38092.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2665.7958 VIRIAL = 2461.3743 VOLUME = 95248.7317 Density = 1.0446 Ewald error estimate: 0.7004E-04 ------------------------------------------------------------------------------ NSTEP = 46100 TIME(PS) = 112.200 TEMP(K) = 296.64 PRESS = 66.0 Etot = -27621.1299 EKtot = 5758.9284 EPtot = -33380.0583 BOND = 163.4971 ANGLE = 351.7314 DIHED = 455.5060 1-4 NB = 165.7241 1-4 EEL = -356.5499 VDWAALS = 3881.2487 EELEC = -38041.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2642.1957 VIRIAL = 2506.5473 VOLUME = 95257.6406 Density = 1.0445 Ewald error estimate: 0.5614E-04 ------------------------------------------------------------------------------ NSTEP = 46200 TIME(PS) = 112.400 TEMP(K) = 300.46 PRESS = 12.9 Etot = -27690.1616 EKtot = 5833.0170 EPtot = -33523.1785 BOND = 164.6375 ANGLE = 353.8997 DIHED = 461.1052 1-4 NB = 162.3834 1-4 EEL = -345.0369 VDWAALS = 3890.2901 EELEC = -38210.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2657.9037 VIRIAL = 2631.4399 VOLUME = 95271.1845 Density = 1.0444 Ewald error estimate: 0.1614E-03 ------------------------------------------------------------------------------ NSTEP = 46300 TIME(PS) = 112.600 TEMP(K) = 303.81 PRESS = -24.3 Etot = -27631.7625 EKtot = 5898.1529 EPtot = -33529.9153 BOND = 170.0325 ANGLE = 346.4390 DIHED = 450.9078 1-4 NB = 164.1476 1-4 EEL = -360.9374 VDWAALS = 3831.6349 EELEC = -38132.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.1933 VIRIAL = 2764.2549 VOLUME = 95298.4518 Density = 1.0441 Ewald error estimate: 0.1083E-03 ------------------------------------------------------------------------------ NSTEP = 46400 TIME(PS) = 112.800 TEMP(K) = 306.69 PRESS = -11.9 Etot = -27530.5088 EKtot = 5954.1311 EPtot = -33484.6399 BOND = 158.4765 ANGLE = 337.3539 DIHED = 450.5879 1-4 NB = 166.6334 1-4 EEL = -374.4591 VDWAALS = 3821.8040 EELEC = -38045.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2738.0150 VIRIAL = 2762.4786 VOLUME = 95311.6153 Density = 1.0439 Ewald error estimate: 0.9214E-04 ------------------------------------------------------------------------------ NSTEP = 46500 TIME(PS) = 113.000 TEMP(K) = 305.77 PRESS = 236.8 Etot = -27511.5956 EKtot = 5936.1716 EPtot = -33447.7671 BOND = 157.9022 ANGLE = 323.0646 DIHED = 443.0097 1-4 NB = 170.9614 1-4 EEL = -372.9864 VDWAALS = 3911.2114 EELEC = -38080.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2714.6517 VIRIAL = 2227.1019 VOLUME = 95366.7249 Density = 1.0433 Ewald error estimate: 0.1182E-03 ------------------------------------------------------------------------------ NSTEP = 46600 TIME(PS) = 113.200 TEMP(K) = 306.58 PRESS = 250.4 Etot = -27550.1379 EKtot = 5951.8519 EPtot = -33501.9898 BOND = 147.0412 ANGLE = 315.2335 DIHED = 462.5999 1-4 NB = 171.1700 1-4 EEL = -355.3639 VDWAALS = 3857.6218 EELEC = -38100.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2766.0629 VIRIAL = 2250.0728 VOLUME = 95458.6144 Density = 1.0423 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ NSTEP = 46700 TIME(PS) = 113.400 TEMP(K) = 301.49 PRESS = -463.5 Etot = -27562.9119 EKtot = 5853.1844 EPtot = -33416.0963 BOND = 158.9204 ANGLE = 332.4660 DIHED = 458.2244 1-4 NB = 169.5070 1-4 EEL = -363.2193 VDWAALS = 3705.2889 EELEC = -37877.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2767.6669 VIRIAL = 3723.4496 VOLUME = 95497.8789 Density = 1.0419 Ewald error estimate: 0.1778E-03 ------------------------------------------------------------------------------ NSTEP = 46800 TIME(PS) = 113.600 TEMP(K) = 303.38 PRESS = 174.5 Etot = -27582.1638 EKtot = 5889.7743 EPtot = -33471.9381 BOND = 145.3247 ANGLE = 337.1014 DIHED = 462.2755 1-4 NB = 163.2465 1-4 EEL = -330.1363 VDWAALS = 3849.8566 EELEC = -38099.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2749.2908 VIRIAL = 2389.6130 VOLUME = 95440.5348 Density = 1.0425 Ewald error estimate: 0.1829E-03 ------------------------------------------------------------------------------ NSTEP = 46900 TIME(PS) = 113.800 TEMP(K) = 301.26 PRESS = 89.8 Etot = -27612.1004 EKtot = 5848.5440 EPtot = -33460.6445 BOND = 149.4618 ANGLE = 337.5489 DIHED = 467.6988 1-4 NB = 169.3309 1-4 EEL = -337.9878 VDWAALS = 3888.1466 EELEC = -38134.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2751.3337 VIRIAL = 2566.3191 VOLUME = 95430.1102 Density = 1.0426 Ewald error estimate: 0.1242E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.003722 0.02(Removed) NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 300.01 PRESS = -78.5 Etot = -27618.4166 EKtot = 5824.2691 EPtot = -33442.6858 BOND = 143.8934 ANGLE = 343.9042 DIHED = 444.0379 1-4 NB = 166.4356 1-4 EEL = -363.3715 VDWAALS = 3821.8199 EELEC = -37999.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2687.7381 VIRIAL = 2849.4434 VOLUME = 95410.2105 Density = 1.0428 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ NSTEP = 47100 TIME(PS) = 114.200 TEMP(K) = 298.95 PRESS = 53.9 Etot = -27612.4077 EKtot = 5803.8034 EPtot = -33416.2110 BOND = 170.6796 ANGLE = 320.2903 DIHED = 455.3658 1-4 NB = 168.7079 1-4 EEL = -360.0296 VDWAALS = 3863.1707 EELEC = -38034.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2644.6079 VIRIAL = 2533.5969 VOLUME = 95407.8504 Density = 1.0429 Ewald error estimate: 0.1187E-03 ------------------------------------------------------------------------------ NSTEP = 47200 TIME(PS) = 114.400 TEMP(K) = 298.39 PRESS = 13.1 Etot = -27585.2459 EKtot = 5792.9293 EPtot = -33378.1751 BOND = 148.8397 ANGLE = 362.4765 DIHED = 447.5975 1-4 NB = 171.2455 1-4 EEL = -331.3691 VDWAALS = 3851.3659 EELEC = -38028.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2637.7103 VIRIAL = 2610.8199 VOLUME = 95413.7068 Density = 1.0428 Ewald error estimate: 0.2545E-03 ------------------------------------------------------------------------------ NSTEP = 47300 TIME(PS) = 114.600 TEMP(K) = 293.90 PRESS = 372.5 Etot = -27630.5905 EKtot = 5705.6980 EPtot = -33336.2884 BOND = 163.2867 ANGLE = 344.3754 DIHED = 453.9828 1-4 NB = 169.9247 1-4 EEL = -357.4306 VDWAALS = 3968.1338 EELEC = -38078.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2622.0559 VIRIAL = 1854.7535 VOLUME = 95398.5253 Density = 1.0430 Ewald error estimate: 0.6925E-04 ------------------------------------------------------------------------------ NSTEP = 47400 TIME(PS) = 114.800 TEMP(K) = 302.42 PRESS = 249.3 Etot = -27645.4175 EKtot = 5871.1672 EPtot = -33516.5847 BOND = 153.9175 ANGLE = 352.9812 DIHED = 444.1973 1-4 NB = 166.1329 1-4 EEL = -341.1235 VDWAALS = 3947.1857 EELEC = -38239.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2678.6877 VIRIAL = 2164.9229 VOLUME = 95452.2191 Density = 1.0424 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ NSTEP = 47500 TIME(PS) = 115.000 TEMP(K) = 297.95 PRESS = 137.8 Etot = -27591.6216 EKtot = 5784.3254 EPtot = -33375.9470 BOND = 173.3999 ANGLE = 361.0677 DIHED = 464.1150 1-4 NB = 175.1280 1-4 EEL = -366.1768 VDWAALS = 3921.7738 EELEC = -38105.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2726.3981 VIRIAL = 2442.1096 VOLUME = 95522.6582 Density = 1.0416 Ewald error estimate: 0.5391E-04 ------------------------------------------------------------------------------ NSTEP = 47600 TIME(PS) = 115.200 TEMP(K) = 298.85 PRESS = -227.5 Etot = -27760.0323 EKtot = 5801.7820 EPtot = -33561.8143 BOND = 162.0201 ANGLE = 375.3069 DIHED = 461.4720 1-4 NB = 163.7756 1-4 EEL = -378.1263 VDWAALS = 3920.3547 EELEC = -38266.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2664.7593 VIRIAL = 3134.0229 VOLUME = 95537.2343 Density = 1.0414 Ewald error estimate: 0.2002E-03 ------------------------------------------------------------------------------ NSTEP = 47700 TIME(PS) = 115.400 TEMP(K) = 297.06 PRESS = 281.9 Etot = -27784.7550 EKtot = 5767.0843 EPtot = -33551.8393 BOND = 144.2342 ANGLE = 346.9822 DIHED = 446.1895 1-4 NB = 165.5155 1-4 EEL = -353.1378 VDWAALS = 4007.8495 EELEC = -38309.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2643.6991 VIRIAL = 2061.9736 VOLUME = 95587.7758 Density = 1.0409 Ewald error estimate: 0.3092E-04 ------------------------------------------------------------------------------ NSTEP = 47800 TIME(PS) = 115.600 TEMP(K) = 299.04 PRESS = -158.9 Etot = -27727.9086 EKtot = 5805.5871 EPtot = -33533.4958 BOND = 162.0663 ANGLE = 333.4899 DIHED = 469.7423 1-4 NB = 161.2404 1-4 EEL = -337.0906 VDWAALS = 3828.6255 EELEC = -38151.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2654.6811 VIRIAL = 2982.6955 VOLUME = 95587.7364 Density = 1.0409 Ewald error estimate: 0.2361E-03 ------------------------------------------------------------------------------ NSTEP = 47900 TIME(PS) = 115.800 TEMP(K) = 295.49 PRESS = -129.1 Etot = -27788.6285 EKtot = 5736.5357 EPtot = -33525.1642 BOND = 161.5315 ANGLE = 349.3933 DIHED = 458.5050 1-4 NB = 177.1682 1-4 EEL = -342.1150 VDWAALS = 3919.5850 EELEC = -38249.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2630.3998 VIRIAL = 2896.5924 VOLUME = 95528.1686 Density = 1.0415 Ewald error estimate: 0.1892E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.007216 0.08(Removed) NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.88 PRESS = -224.2 Etot = -27782.8687 EKtot = 5802.3737 EPtot = -33585.2424 BOND = 159.8343 ANGLE = 344.3828 DIHED = 461.7345 1-4 NB = 170.8886 1-4 EEL = -343.3919 VDWAALS = 3808.1279 EELEC = -38186.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2689.4316 VIRIAL = 3151.5862 VOLUME = 95461.6692 Density = 1.0423 Ewald error estimate: 0.1549E-03 ------------------------------------------------------------------------------ NSTEP = 48100 TIME(PS) = 116.200 TEMP(K) = 297.02 PRESS = 204.6 Etot = -27801.6113 EKtot = 5766.3918 EPtot = -33568.0031 BOND = 156.9286 ANGLE = 355.7123 DIHED = 462.2923 1-4 NB = 158.2221 1-4 EEL = -338.5104 VDWAALS = 3949.5427 EELEC = -38312.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2628.5654 VIRIAL = 2207.0781 VOLUME = 95398.4726 Density = 1.0430 Ewald error estimate: 0.1101E-03 ------------------------------------------------------------------------------ NSTEP = 48200 TIME(PS) = 116.400 TEMP(K) = 299.80 PRESS = 266.1 Etot = -27760.6246 EKtot = 5820.3665 EPtot = -33580.9911 BOND = 147.9502 ANGLE = 321.8558 DIHED = 468.5019 1-4 NB = 171.7718 1-4 EEL = -329.1826 VDWAALS = 3905.7717 EELEC = -38267.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2711.4605 VIRIAL = 2162.9597 VOLUME = 95461.8688 Density = 1.0423 Ewald error estimate: 0.1648E-03 ------------------------------------------------------------------------------ NSTEP = 48300 TIME(PS) = 116.600 TEMP(K) = 298.27 PRESS = 188.5 Etot = -27724.7047 EKtot = 5790.6085 EPtot = -33515.3132 BOND = 147.5593 ANGLE = 327.6075 DIHED = 464.7212 1-4 NB = 165.7488 1-4 EEL = -360.5759 VDWAALS = 3944.3607 EELEC = -38204.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2639.3749 VIRIAL = 2250.7690 VOLUME = 95472.0063 Density = 1.0422 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ NSTEP = 48400 TIME(PS) = 116.800 TEMP(K) = 299.17 PRESS = 371.6 Etot = -27703.3207 EKtot = 5808.0048 EPtot = -33511.3254 BOND = 164.7500 ANGLE = 338.0621 DIHED = 455.2175 1-4 NB = 169.2580 1-4 EEL = -331.0143 VDWAALS = 3986.1491 EELEC = -38293.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2686.3979 VIRIAL = 1919.8064 VOLUME = 95537.1228 Density = 1.0414 Ewald error estimate: 0.1347E-03 ------------------------------------------------------------------------------ NSTEP = 48500 TIME(PS) = 117.000 TEMP(K) = 297.65 PRESS = 257.1 Etot = -27658.3703 EKtot = 5778.5920 EPtot = -33436.9623 BOND = 169.3879 ANGLE = 322.9358 DIHED = 440.3502 1-4 NB = 172.4675 1-4 EEL = -323.4957 VDWAALS = 3932.2191 EELEC = -38150.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2647.4708 VIRIAL = 2116.9671 VOLUME = 95583.7253 Density = 1.0409 Ewald error estimate: 0.1306E-03 ------------------------------------------------------------------------------ NSTEP = 48600 TIME(PS) = 117.200 TEMP(K) = 300.02 PRESS = 33.7 Etot = -27668.0607 EKtot = 5824.5119 EPtot = -33492.5727 BOND = 168.6033 ANGLE = 353.6795 DIHED = 466.1036 1-4 NB = 158.0826 1-4 EEL = -353.5362 VDWAALS = 3978.8360 EELEC = -38264.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2709.6425 VIRIAL = 2640.0048 VOLUME = 95659.2568 Density = 1.0401 Ewald error estimate: 0.4005E-03 ------------------------------------------------------------------------------ NSTEP = 48700 TIME(PS) = 117.400 TEMP(K) = 299.31 PRESS = -76.4 Etot = -27683.1462 EKtot = 5810.8314 EPtot = -33493.9776 BOND = 146.0365 ANGLE = 356.9514 DIHED = 461.5018 1-4 NB = 169.1742 1-4 EEL = -359.3666 VDWAALS = 3863.9236 EELEC = -38132.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2645.1949 VIRIAL = 2802.9304 VOLUME = 95637.9574 Density = 1.0403 Ewald error estimate: 0.2074E-03 ------------------------------------------------------------------------------ NSTEP = 48800 TIME(PS) = 117.600 TEMP(K) = 305.22 PRESS = -395.5 Etot = -27633.1521 EKtot = 5925.4569 EPtot = -33558.6091 BOND = 171.8026 ANGLE = 320.8558 DIHED = 456.7539 1-4 NB = 165.4253 1-4 EEL = -355.4029 VDWAALS = 3872.7208 EELEC = -38190.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2725.7663 VIRIAL = 3542.7389 VOLUME = 95666.1958 Density = 1.0400 Ewald error estimate: 0.1330E-03 ------------------------------------------------------------------------------ NSTEP = 48900 TIME(PS) = 117.800 TEMP(K) = 298.51 PRESS = 208.9 Etot = -27684.3178 EKtot = 5795.2208 EPtot = -33479.5387 BOND = 162.5471 ANGLE = 331.6388 DIHED = 474.3710 1-4 NB = 170.5170 1-4 EEL = -357.7842 VDWAALS = 3943.5224 EELEC = -38204.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2645.2894 VIRIAL = 2213.7961 VOLUME = 95683.4628 Density = 1.0399 Ewald error estimate: 0.1750E-03 ------------------------------------------------------------------------------ check COM velocity, temp: 0.004775 0.04(Removed) NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 302.44 PRESS = -86.2 Etot = -27730.2752 EKtot = 5871.4659 EPtot = -33601.7411 BOND = 149.2345 ANGLE = 340.6605 DIHED = 453.8209 1-4 NB = 171.3587 1-4 EEL = -359.3703 VDWAALS = 3824.5704 EELEC = -38182.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2676.3004 VIRIAL = 2854.3790 VOLUME = 95664.8942 Density = 1.0401 Ewald error estimate: 0.1937E-03 ------------------------------------------------------------------------------ NSTEP = 49100 TIME(PS) = 118.200 TEMP(K) = 303.62 PRESS = 193.6 Etot = -27589.2054 EKtot = 5894.4032 EPtot = -33483.6086 BOND = 165.2354 ANGLE = 322.7215 DIHED = 453.5064 1-4 NB = 165.2853 1-4 EEL = -342.2097 VDWAALS = 3900.3143 EELEC = -38148.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2657.1735 VIRIAL = 2257.4465 VOLUME = 95640.2766 Density = 1.0403 Ewald error estimate: 0.2644E-03 ------------------------------------------------------------------------------ NSTEP = 49200 TIME(PS) = 118.400 TEMP(K) = 304.27 PRESS = 441.5 Etot = -27592.0928 EKtot = 5907.0475 EPtot = -33499.1403 BOND = 175.2871 ANGLE = 343.2424 DIHED = 466.4573 1-4 NB = 165.5540 1-4 EEL = -374.9840 VDWAALS = 4018.2395 EELEC = -38292.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.7300 VIRIAL = 1806.4073 VOLUME = 95700.7973 Density = 1.0397 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ NSTEP = 49300 TIME(PS) = 118.600 TEMP(K) = 305.47 PRESS = -486.4 Etot = -27649.2030 EKtot = 5930.3019 EPtot = -33579.5049 BOND = 161.7940 ANGLE = 360.3902 DIHED = 444.3660 1-4 NB = 172.9196 1-4 EEL = -339.1997 VDWAALS = 3774.7170 EELEC = -38154.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2726.1262 VIRIAL = 3731.3682 VOLUME = 95719.2861 Density = 1.0395 Ewald error estimate: 0.4112E-04 ------------------------------------------------------------------------------ NSTEP = 49400 TIME(PS) = 118.800 TEMP(K) = 298.79 PRESS = 54.0 Etot = -27691.6314 EKtot = 5800.7530 EPtot = -33492.3844 BOND = 183.7308 ANGLE = 338.2822 DIHED = 451.2180 1-4 NB = 165.7808 1-4 EEL = -347.6041 VDWAALS = 3955.1628 EELEC = -38238.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2672.6403 VIRIAL = 2561.0992 VOLUME = 95734.4227 Density = 1.0393 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ NSTEP = 49500 TIME(PS) = 119.000 TEMP(K) = 302.34 PRESS = -572.8 Etot = -27648.0833 EKtot = 5869.5924 EPtot = -33517.6757 BOND = 155.2582 ANGLE = 347.9024 DIHED = 462.6416 1-4 NB = 167.7175 1-4 EEL = -335.5659 VDWAALS = 3787.4817 EELEC = -38103.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2718.1478 VIRIAL = 3900.2928 VOLUME = 95577.4957 Density = 1.0410 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ NSTEP = 49600 TIME(PS) = 119.200 TEMP(K) = 298.66 PRESS = -106.0 Etot = -27609.9658 EKtot = 5798.1887 EPtot = -33408.1546 BOND = 163.7544 ANGLE = 334.9637 DIHED = 462.0979 1-4 NB = 166.6926 1-4 EEL = -359.9808 VDWAALS = 3834.0214 EELEC = -38009.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2674.8072 VIRIAL = 2893.5659 VOLUME = 95602.1749 Density = 1.0407 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ NSTEP = 49700 TIME(PS) = 119.400 TEMP(K) = 299.00 PRESS = -168.1 Etot = -27672.5174 EKtot = 5804.7642 EPtot = -33477.2816 BOND = 154.0635 ANGLE = 321.5432 DIHED = 455.3406 1-4 NB = 176.0648 1-4 EEL = -342.4955 VDWAALS = 3795.5102 EELEC = -38037.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2670.9131 VIRIAL = 3017.8822 VOLUME = 95616.1184 Density = 1.0406 Ewald error estimate: 0.1660E-03 ------------------------------------------------------------------------------ NSTEP = 49800 TIME(PS) = 119.600 TEMP(K) = 305.27 PRESS = 81.4 Etot = -27642.9314 EKtot = 5926.4368 EPtot = -33569.3683 BOND = 171.7579 ANGLE = 329.2319 DIHED = 462.5582 1-4 NB = 168.6920 1-4 EEL = -355.1655 VDWAALS = 3931.6118 EELEC = -38278.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2743.3736 VIRIAL = 2575.4008 VOLUME = 95580.2361 Density = 1.0410 Ewald error estimate: 0.2257E-03 ------------------------------------------------------------------------------ NSTEP = 49900 TIME(PS) = 119.800 TEMP(K) = 299.17 PRESS = 100.7 Etot = -27649.3328 EKtot = 5807.9819 EPtot = -33457.3146 BOND = 154.6549 ANGLE = 374.0801 DIHED = 469.8847 1-4 NB = 170.5836 1-4 EEL = -389.9146 VDWAALS = 3929.9267 EELEC = -38166.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2700.4404 VIRIAL = 2492.4434 VOLUME = 95657.5560 Density = 1.0401 Ewald error estimate: 0.3294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.002531 0.01(Removed) NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 304.18 PRESS = 203.5 Etot = -27628.0722 EKtot = 5905.3783 EPtot = -33533.4505 BOND = 174.9462 ANGLE = 347.9797 DIHED = 463.4275 1-4 NB = 175.0913 1-4 EEL = -352.4701 VDWAALS = 3913.4808 EELEC = -38255.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2732.4874 VIRIAL = 2311.9092 VOLUME = 95699.4181 Density = 1.0397 Ewald error estimate: 0.1320E-03 ------------------------------------------------------------------------------ A V E R A G E S O V E R 50000 S T E P S NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 300.51 PRESS = -81.6 Etot = -27570.8450 EKtot = 5834.1452 EPtot = -33404.9902 BOND = 154.2781 ANGLE = 339.7723 DIHED = 458.9464 1-4 NB = 167.6202 1-4 EEL = -353.2929 VDWAALS = 3857.7761 EELEC = -38030.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2688.2120 VIRIAL = 2873.6139 VOLUME = 96842.4643 Density = 1.0287 Ewald error estimate: 0.1078E-03 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 2.96 PRESS = 301.7 Etot = 223.5122 EKtot = 57.4006 EPtot = 217.0613 BOND = 9.9632 ANGLE = 14.8972 DIHED = 8.4601 1-4 NB = 4.6423 1-4 EEL = 13.1202 VDWAALS = 88.7305 EELEC = 270.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 40.2173 VIRIAL = 663.5784 VOLUME = 3672.7305 Density = 0.0350 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Build the list 447.13 (98.88% of List ) | Other 5.08 ( 1.12% of List ) | List time 452.21 (14.61% of Nonbo) | Short_ene time 1332.60 (96.94% of Direc) | Other 42.01 ( 3.06% of Direc) | Direct Ewald time 1374.61 (52.00% of Ewald) | Adjust Ewald time 35.47 ( 1.34% of Ewald) | Self Ewald time 0.47 ( 0.02% of Ewald) | Fill Bspline coeffs 52.07 ( 4.51% of Recip) | Fill charge grid 133.27 (11.55% of Recip) | Scalar sum 254.32 (22.05% of Recip) | Grad sum 118.56 (10.28% of Recip) | FFT communication ti 102.28 (17.60% of FFT t) | Other 478.96 (82.40% of FFT t) | FFT time 581.23 (50.39% of Recip) | Other 14.00 ( 1.21% of Recip) | Recip Ewald time 1153.45 (43.63% of Ewald) | Force Adjust 61.67 ( 2.33% of Ewald) | Virial junk 14.55 ( 0.55% of Ewald) | Start sycnronization 1.90 ( 0.07% of Ewald) | Other 1.54 ( 0.06% of Ewald) | Ewald time 2643.66 (85.39% of Nonbo) | Other 0.26 ( 0.01% of Nonbo) | Nonbond force 3096.13 (98.24% of Force) | Bond/Angle/Dihedral 26.54 ( 0.84% of Force) | FRC Collect time 20.67 ( 0.66% of Force) | Other 8.10 ( 0.26% of Force) | Force time 3151.45 (85.78% of Runmd) | Shake time 31.23 ( 0.85% of Runmd) | Verlet update time 427.71 (11.64% of Runmd) | Ekcmr time 45.34 ( 1.23% of Runmd) | CRD distribute time 13.64 ( 0.37% of Runmd) | Other 4.30 ( 0.12% of Runmd) | Runmd Time 3673.67 (100.0% of Total) | Other 0.30 ( 0.01% of Total) | Total time 3673.98 (100.0% of ALL ) | Highest rstack allocated: 219844 | Highest istack allocated: 4012 | Job began at 21:21:53. on 02/24/2004 | Setup done at 21:21:53. on 02/24/2004 | Run done at 22:23:07. on 02/24/2004 | wallclock() was called 2610178 times