------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/07/2009 at 16:46:51 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod41.out | INPCRD: 116_1XCK_apo_temp350_prod40.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod41.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod41.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 71600.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 71601.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526945.9856 EKtot = 533190.8572 EPtot = -2060136.8428 BOND = 21963.4533 ANGLE = 58508.3895 DIHED = 77140.9252 1-4 NB = 25663.2056 1-4 EEL = 341077.0739 VDWAALS = 216973.2710 EELEC = -2801463.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 71602.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526942.6697 EKtot = 532831.9966 EPtot = -2059774.6663 BOND = 22067.9410 ANGLE = 58626.7412 DIHED = 77424.7214 1-4 NB = 25621.6813 1-4 EEL = 341304.1095 VDWAALS = 217439.2752 EELEC = -2802259.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 71603.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526941.4829 EKtot = 532692.1213 EPtot = -2059633.6042 BOND = 22116.4400 ANGLE = 58489.9139 DIHED = 77399.1198 1-4 NB = 25631.7328 1-4 EEL = 340992.8236 VDWAALS = 217892.2221 EELEC = -2802155.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 71604.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526942.5993 EKtot = 532961.2724 EPtot = -2059903.8717 BOND = 21994.2315 ANGLE = 58433.3527 DIHED = 77470.1587 1-4 NB = 25767.0128 1-4 EEL = 341263.0044 VDWAALS = 217194.0885 EELEC = -2802025.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 71605.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526939.5467 EKtot = 533580.0577 EPtot = -2060519.6045 BOND = 21893.2608 ANGLE = 58518.5629 DIHED = 77265.5767 1-4 NB = 25603.6312 1-4 EEL = 341207.4231 VDWAALS = 216560.3152 EELEC = -2801568.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 71606.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526941.3584 EKtot = 532025.1582 EPtot = -2058966.5166 BOND = 22166.8971 ANGLE = 58602.5873 DIHED = 77369.3118 1-4 NB = 25528.9834 1-4 EEL = 341023.4917 VDWAALS = 217099.2490 EELEC = -2800757.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 71607.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526936.9719 EKtot = 532449.5292 EPtot = -2059386.5012 BOND = 22100.9237 ANGLE = 58665.6719 DIHED = 77381.6244 1-4 NB = 25562.6411 1-4 EEL = 341375.4005 VDWAALS = 217265.4307 EELEC = -2801738.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 71608.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526937.9645 EKtot = 532775.1099 EPtot = -2059713.0744 BOND = 21792.4759 ANGLE = 58808.5078 DIHED = 77350.1314 1-4 NB = 25601.2034 1-4 EEL = 341265.4729 VDWAALS = 217506.4980 EELEC = -2802037.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 71609.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526945.6204 EKtot = 533413.3250 EPtot = -2060358.9454 BOND = 22253.9860 ANGLE = 58068.2334 DIHED = 77481.5016 1-4 NB = 25584.0263 1-4 EEL = 341080.8814 VDWAALS = 217103.4293 EELEC = -2801931.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 71610.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526938.3966 EKtot = 533829.3850 EPtot = -2060767.7816 BOND = 21918.0533 ANGLE = 58341.9640 DIHED = 77060.3486 1-4 NB = 25833.2148 1-4 EEL = 341351.0045 VDWAALS = 217178.4757 EELEC = -2802450.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 71611.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526940.4635 EKtot = 533602.7705 EPtot = -2060543.2340 BOND = 21924.5718 ANGLE = 58382.0525 DIHED = 77529.4255 1-4 NB = 25639.9130 1-4 EEL = 341103.1055 VDWAALS = 217259.0066 EELEC = -2802381.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 71612.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526938.7019 EKtot = 532854.0520 EPtot = -2059792.7539 BOND = 22101.6497 ANGLE = 58558.4906 DIHED = 77391.0014 1-4 NB = 25697.5397 1-4 EEL = 341382.7598 VDWAALS = 217724.4012 EELEC = -2802648.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 71613.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526938.6447 EKtot = 532518.4662 EPtot = -2059457.1109 BOND = 22112.8689 ANGLE = 58498.6453 DIHED = 77181.3464 1-4 NB = 25579.1048 1-4 EEL = 341039.7150 VDWAALS = 215582.3532 EELEC = -2799451.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 71614.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526936.5324 EKtot = 532848.7437 EPtot = -2059785.2761 BOND = 22156.8836 ANGLE = 58524.2939 DIHED = 77329.6056 1-4 NB = 25731.6022 1-4 EEL = 341136.8912 VDWAALS = 218160.9461 EELEC = -2802825.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 71615.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526941.9222 EKtot = 533200.7880 EPtot = -2060142.7102 BOND = 22153.7370 ANGLE = 58084.0101 DIHED = 77370.1370 1-4 NB = 25726.4255 1-4 EEL = 340999.7766 VDWAALS = 217411.2767 EELEC = -2801888.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 71616.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526944.4935 EKtot = 532944.2801 EPtot = -2059888.7736 BOND = 21697.3002 ANGLE = 58873.3282 DIHED = 77363.8120 1-4 NB = 25661.9989 1-4 EEL = 341169.2996 VDWAALS = 216227.1948 EELEC = -2800881.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 71617.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526944.7097 EKtot = 533179.0537 EPtot = -2060123.7634 BOND = 21926.4737 ANGLE = 58493.9800 DIHED = 77362.8451 1-4 NB = 25751.1254 1-4 EEL = 341034.1976 VDWAALS = 218462.9093 EELEC = -2803155.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 71618.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526933.8353 EKtot = 533611.8602 EPtot = -2060545.6955 BOND = 22135.2914 ANGLE = 58978.6833 DIHED = 77370.7748 1-4 NB = 25546.9519 1-4 EEL = 340830.1575 VDWAALS = 217713.1705 EELEC = -2803120.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 71619.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526938.4301 EKtot = 533711.6902 EPtot = -2060650.1204 BOND = 22256.1830 ANGLE = 58353.9171 DIHED = 77271.2639 1-4 NB = 25619.3903 1-4 EEL = 341014.5894 VDWAALS = 217735.3992 EELEC = -2802900.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 71620.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526942.5013 EKtot = 532217.5281 EPtot = -2059160.0294 BOND = 22035.5764 ANGLE = 58457.6820 DIHED = 77560.8900 1-4 NB = 25690.5072 1-4 EEL = 341288.1786 VDWAALS = 218177.2220 EELEC = -2802370.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 71621.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526944.2640 EKtot = 532644.5656 EPtot = -2059588.8296 BOND = 22116.0245 ANGLE = 58615.8353 DIHED = 77385.1840 1-4 NB = 25626.1341 1-4 EEL = 341115.4666 VDWAALS = 217171.5704 EELEC = -2801619.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 71622.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526935.7948 EKtot = 532597.4097 EPtot = -2059533.2045 BOND = 22168.4414 ANGLE = 58901.6784 DIHED = 77379.4212 1-4 NB = 25658.7210 1-4 EEL = 341368.8228 VDWAALS = 217933.6026 EELEC = -2802943.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 71623.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526936.9313 EKtot = 532852.4357 EPtot = -2059789.3670 BOND = 22234.1825 ANGLE = 58688.4312 DIHED = 77344.2796 1-4 NB = 25743.8333 1-4 EEL = 341508.9657 VDWAALS = 217811.9913 EELEC = -2803121.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 71624.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526938.7148 EKtot = 533314.6392 EPtot = -2060253.3540 BOND = 22023.8032 ANGLE = 58556.3495 DIHED = 77251.3331 1-4 NB = 25632.4505 1-4 EEL = 341108.4147 VDWAALS = 218286.4546 EELEC = -2803112.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 71625.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526942.9902 EKtot = 532913.9969 EPtot = -2059856.9871 BOND = 21979.6824 ANGLE = 58630.8285 DIHED = 77391.1102 1-4 NB = 25692.5030 1-4 EEL = 341165.4522 VDWAALS = 217238.1046 EELEC = -2801954.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 71626.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526933.4302 EKtot = 533071.3336 EPtot = -2060004.7638 BOND = 22086.7224 ANGLE = 58998.5928 DIHED = 77274.3267 1-4 NB = 25719.1200 1-4 EEL = 341042.5914 VDWAALS = 217547.4375 EELEC = -2802673.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 71627.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526943.7502 EKtot = 532404.7932 EPtot = -2059348.5435 BOND = 21875.9717 ANGLE = 58977.1731 DIHED = 77461.4562 1-4 NB = 25669.4605 1-4 EEL = 341318.4128 VDWAALS = 217874.3544 EELEC = -2802525.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 71628.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526943.3736 EKtot = 532347.4715 EPtot = -2059290.8451 BOND = 22338.7990 ANGLE = 58349.3950 DIHED = 77363.2882 1-4 NB = 25695.8297 1-4 EEL = 341173.5505 VDWAALS = 217773.8703 EELEC = -2801985.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 71629.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526941.3532 EKtot = 532443.4382 EPtot = -2059384.7914 BOND = 22217.7780 ANGLE = 58995.1311 DIHED = 77606.6636 1-4 NB = 25536.8663 1-4 EEL = 340695.7977 VDWAALS = 216595.2523 EELEC = -2801032.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 71630.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526941.4603 EKtot = 532894.1725 EPtot = -2059835.6328 BOND = 22107.7532 ANGLE = 58628.1782 DIHED = 77306.9759 1-4 NB = 25625.2539 1-4 EEL = 340894.9198 VDWAALS = 216776.0869 EELEC = -2801174.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 71631.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526940.6174 EKtot = 533174.9962 EPtot = -2060115.6136 BOND = 22068.6794 ANGLE = 58759.0823 DIHED = 77296.3630 1-4 NB = 25626.6998 1-4 EEL = 341049.4874 VDWAALS = 217121.5880 EELEC = -2802037.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 71632.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526935.4096 EKtot = 533455.1524 EPtot = -2060390.5620 BOND = 21992.9515 ANGLE = 58689.9520 DIHED = 77373.1155 1-4 NB = 25593.4924 1-4 EEL = 341101.6386 VDWAALS = 218560.0079 EELEC = -2803701.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 71633.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526944.4130 EKtot = 532886.3082 EPtot = -2059830.7212 BOND = 21794.3321 ANGLE = 58641.5376 DIHED = 77447.5417 1-4 NB = 25606.0489 1-4 EEL = 341453.5979 VDWAALS = 218085.4743 EELEC = -2802859.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 71634.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526945.3407 EKtot = 533265.7830 EPtot = -2060211.1238 BOND = 21820.7021 ANGLE = 58742.2347 DIHED = 77320.4005 1-4 NB = 25722.4409 1-4 EEL = 341140.1292 VDWAALS = 216816.4800 EELEC = -2801773.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 71635.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526940.7705 EKtot = 532573.4350 EPtot = -2059514.2056 BOND = 22245.4973 ANGLE = 58744.4808 DIHED = 77144.9419 1-4 NB = 25553.6825 1-4 EEL = 340933.8167 VDWAALS = 216518.1695 EELEC = -2800654.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 71636.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526941.9004 EKtot = 533066.0042 EPtot = -2060007.9045 BOND = 22334.2761 ANGLE = 58859.8440 DIHED = 77485.1212 1-4 NB = 25522.2262 1-4 EEL = 340738.0782 VDWAALS = 216992.5109 EELEC = -2801939.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 71637.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526943.5157 EKtot = 532744.4640 EPtot = -2059687.9797 BOND = 21977.0686 ANGLE = 58846.2965 DIHED = 77334.2198 1-4 NB = 25719.4171 1-4 EEL = 341197.5214 VDWAALS = 216661.3697 EELEC = -2801423.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 71638.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526942.1579 EKtot = 533638.2395 EPtot = -2060580.3974 BOND = 22071.1076 ANGLE = 58948.2842 DIHED = 77274.8003 1-4 NB = 25645.3084 1-4 EEL = 340823.3355 VDWAALS = 217297.2219 EELEC = -2802640.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 71639.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526942.1856 EKtot = 532625.0700 EPtot = -2059567.2556 BOND = 22027.4225 ANGLE = 58801.9469 DIHED = 77302.8976 1-4 NB = 25686.0247 1-4 EEL = 341063.5472 VDWAALS = 216409.7482 EELEC = -2800858.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 71640.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526941.6488 EKtot = 533486.4661 EPtot = -2060428.1149 BOND = 22091.4823 ANGLE = 58860.4667 DIHED = 77412.2678 1-4 NB = 25628.3069 1-4 EEL = 341399.8590 VDWAALS = 217612.8762 EELEC = -2803433.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 71641.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526945.3769 EKtot = 532443.0437 EPtot = -2059388.4206 BOND = 22043.9001 ANGLE = 58722.5195 DIHED = 77475.9818 1-4 NB = 25793.2337 1-4 EEL = 341090.2464 VDWAALS = 217771.7597 EELEC = -2802286.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 71642.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526946.2263 EKtot = 532680.7534 EPtot = -2059626.9797 BOND = 22257.8925 ANGLE = 58852.3695 DIHED = 77327.9302 1-4 NB = 25569.4813 1-4 EEL = 341058.3509 VDWAALS = 217821.6284 EELEC = -2802514.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 71643.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526939.7024 EKtot = 532686.2875 EPtot = -2059625.9898 BOND = 22242.5889 ANGLE = 58870.2686 DIHED = 77231.3268 1-4 NB = 25542.1064 1-4 EEL = 341094.0452 VDWAALS = 216149.1178 EELEC = -2800755.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 71644.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526945.2419 EKtot = 533072.0571 EPtot = -2060017.2990 BOND = 22138.2768 ANGLE = 58773.1237 DIHED = 77301.5753 1-4 NB = 25768.6465 1-4 EEL = 341112.8280 VDWAALS = 216319.4246 EELEC = -2801431.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 71645.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526944.6061 EKtot = 533318.2941 EPtot = -2060262.9002 BOND = 22034.6720 ANGLE = 58820.3856 DIHED = 77498.8761 1-4 NB = 25625.6153 1-4 EEL = 340966.6243 VDWAALS = 217316.6822 EELEC = -2802525.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 71646.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526943.8517 EKtot = 532401.1529 EPtot = -2059345.0046 BOND = 22075.0936 ANGLE = 58764.4293 DIHED = 77410.7803 1-4 NB = 25612.1335 1-4 EEL = 340797.3529 VDWAALS = 215858.1812 EELEC = -2799862.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 71647.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526949.2423 EKtot = 532408.5373 EPtot = -2059357.7796 BOND = 22038.9851 ANGLE = 58501.4112 DIHED = 77474.3715 1-4 NB = 25658.4048 1-4 EEL = 341156.7984 VDWAALS = 215982.6577 EELEC = -2800170.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 71648.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526940.0029 EKtot = 532605.6499 EPtot = -2059545.6527 BOND = 22171.1990 ANGLE = 58958.6124 DIHED = 77334.4993 1-4 NB = 25564.7483 1-4 EEL = 341125.8462 VDWAALS = 216951.0548 EELEC = -2801651.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 71649.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526944.6892 EKtot = 533186.9194 EPtot = -2060131.6086 BOND = 22179.5599 ANGLE = 58610.2000 DIHED = 77442.2175 1-4 NB = 25712.8326 1-4 EEL = 341410.4611 VDWAALS = 216346.5239 EELEC = -2801833.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 71650.000 TEMP(K) = 349.24 PRESS = 0.0 Etot = -1526948.2697 EKtot = 534247.5953 EPtot = -2061195.8649 BOND = 22285.9169 ANGLE = 58597.1325 DIHED = 77370.5514 1-4 NB = 25737.9814 1-4 EEL = 341344.5752 VDWAALS = 217297.6467 EELEC = -2803829.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 71651.000 TEMP(K) = 347.39 PRESS = 0.0 Etot = -1526936.6684 EKtot = 531418.7330 EPtot = -2058355.4014 BOND = 22363.3272 ANGLE = 58803.8796 DIHED = 77346.0555 1-4 NB = 25606.8397 1-4 EEL = 341251.6398 VDWAALS = 217845.0233 EELEC = -2801572.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 71652.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526941.8190 EKtot = 532043.0039 EPtot = -2058984.8229 BOND = 22274.2785 ANGLE = 58628.2540 DIHED = 77460.5667 1-4 NB = 25663.8882 1-4 EEL = 340856.2712 VDWAALS = 216610.0452 EELEC = -2800478.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 71653.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526940.4063 EKtot = 532760.8483 EPtot = -2059701.2546 BOND = 22319.3830 ANGLE = 58489.5329 DIHED = 77443.7395 1-4 NB = 25674.3554 1-4 EEL = 340907.1360 VDWAALS = 217176.4464 EELEC = -2801711.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 71654.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526941.1030 EKtot = 533181.4594 EPtot = -2060122.5624 BOND = 22063.9177 ANGLE = 58612.5508 DIHED = 77443.4576 1-4 NB = 25684.5137 1-4 EEL = 340983.4449 VDWAALS = 218305.8181 EELEC = -2803216.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 71655.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526943.4624 EKtot = 532878.4210 EPtot = -2059821.8834 BOND = 21928.1992 ANGLE = 58813.6778 DIHED = 77240.9235 1-4 NB = 25812.2188 1-4 EEL = 341317.6873 VDWAALS = 217332.3099 EELEC = -2802266.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 71656.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526943.6669 EKtot = 533077.7295 EPtot = -2060021.3964 BOND = 22128.8228 ANGLE = 58742.9072 DIHED = 77458.1887 1-4 NB = 25652.7194 1-4 EEL = 341321.0277 VDWAALS = 217678.9274 EELEC = -2803003.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 71657.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526943.2124 EKtot = 533482.4462 EPtot = -2060425.6586 BOND = 22267.6546 ANGLE = 58601.5389 DIHED = 77436.8527 1-4 NB = 25620.6994 1-4 EEL = 341170.0196 VDWAALS = 218053.9399 EELEC = -2803576.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 71658.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526940.1710 EKtot = 532750.7473 EPtot = -2059690.9184 BOND = 22079.9542 ANGLE = 58765.0382 DIHED = 77436.6496 1-4 NB = 25714.0597 1-4 EEL = 341186.5909 VDWAALS = 218277.9441 EELEC = -2803151.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 71659.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526942.4287 EKtot = 533614.4784 EPtot = -2060556.9071 BOND = 22099.5586 ANGLE = 58742.7934 DIHED = 77292.5140 1-4 NB = 25501.0730 1-4 EEL = 340919.7995 VDWAALS = 219009.4745 EELEC = -2804122.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 71660.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526941.8036 EKtot = 533004.4863 EPtot = -2059946.2899 BOND = 22338.1772 ANGLE = 58657.9160 DIHED = 77482.7764 1-4 NB = 25605.5357 1-4 EEL = 340895.6405 VDWAALS = 217859.6875 EELEC = -2802786.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 71661.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526937.7639 EKtot = 532267.9265 EPtot = -2059205.6905 BOND = 22156.2461 ANGLE = 58847.3877 DIHED = 77326.3257 1-4 NB = 25601.1714 1-4 EEL = 340981.5983 VDWAALS = 217744.5032 EELEC = -2801862.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 71662.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526940.2901 EKtot = 532498.8830 EPtot = -2059439.1731 BOND = 22196.0567 ANGLE = 58609.3648 DIHED = 77290.4728 1-4 NB = 25673.9642 1-4 EEL = 341202.8782 VDWAALS = 217412.8961 EELEC = -2801824.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 71663.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526943.0390 EKtot = 533420.9295 EPtot = -2060363.9685 BOND = 22138.8730 ANGLE = 58633.5754 DIHED = 77353.4760 1-4 NB = 25673.5747 1-4 EEL = 341047.3815 VDWAALS = 216586.2766 EELEC = -2801797.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 71664.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526945.4341 EKtot = 533962.5297 EPtot = -2060907.9637 BOND = 22283.3474 ANGLE = 58365.4806 DIHED = 77269.0139 1-4 NB = 25658.2396 1-4 EEL = 341007.3852 VDWAALS = 217389.2550 EELEC = -2802880.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 71665.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526945.6028 EKtot = 533201.6518 EPtot = -2060147.2546 BOND = 22079.8772 ANGLE = 58496.9291 DIHED = 77321.2902 1-4 NB = 25637.6562 1-4 EEL = 341015.4409 VDWAALS = 215675.2323 EELEC = -2800373.6804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 71666.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526937.3438 EKtot = 532089.2611 EPtot = -2059026.6049 BOND = 22309.9400 ANGLE = 58578.7273 DIHED = 77559.9967 1-4 NB = 25636.2418 1-4 EEL = 340840.8999 VDWAALS = 216557.1389 EELEC = -2800509.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 71667.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526938.4428 EKtot = 532843.8535 EPtot = -2059782.2964 BOND = 22109.2873 ANGLE = 58473.5048 DIHED = 77304.5009 1-4 NB = 25770.3123 1-4 EEL = 341281.3476 VDWAALS = 217171.3353 EELEC = -2801892.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 71668.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526938.9462 EKtot = 533081.9056 EPtot = -2060020.8518 BOND = 22124.0668 ANGLE = 58212.4492 DIHED = 77289.6801 1-4 NB = 25667.1583 1-4 EEL = 340944.5860 VDWAALS = 216534.0986 EELEC = -2800792.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 71669.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526941.2933 EKtot = 532716.7767 EPtot = -2059658.0699 BOND = 22184.7005 ANGLE = 58632.4984 DIHED = 77334.6306 1-4 NB = 25590.5235 1-4 EEL = 340882.2901 VDWAALS = 217414.9608 EELEC = -2801697.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 71670.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526944.3166 EKtot = 532234.7982 EPtot = -2059179.1148 BOND = 22119.5696 ANGLE = 58577.6446 DIHED = 77325.7063 1-4 NB = 25634.9285 1-4 EEL = 341080.0626 VDWAALS = 217680.6751 EELEC = -2801597.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 71671.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526940.0696 EKtot = 533111.3928 EPtot = -2060051.4624 BOND = 22060.5017 ANGLE = 58639.6986 DIHED = 77357.5314 1-4 NB = 25646.7430 1-4 EEL = 341085.5932 VDWAALS = 218142.9392 EELEC = -2802984.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 71672.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526937.8902 EKtot = 532655.2552 EPtot = -2059593.1454 BOND = 22028.1402 ANGLE = 58787.4422 DIHED = 77199.8871 1-4 NB = 25643.4456 1-4 EEL = 340961.6448 VDWAALS = 216961.6645 EELEC = -2801175.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 71673.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526938.9738 EKtot = 533017.8652 EPtot = -2059956.8390 BOND = 22110.8621 ANGLE = 58570.3430 DIHED = 77356.0678 1-4 NB = 25697.3026 1-4 EEL = 340891.9171 VDWAALS = 217518.4042 EELEC = -2802101.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 71674.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526937.9617 EKtot = 533330.9223 EPtot = -2060268.8840 BOND = 22027.5277 ANGLE = 59062.1866 DIHED = 77331.8545 1-4 NB = 25642.1238 1-4 EEL = 341098.6754 VDWAALS = 217337.5321 EELEC = -2802768.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 71675.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526941.9409 EKtot = 533213.0310 EPtot = -2060154.9719 BOND = 22192.9547 ANGLE = 58704.6574 DIHED = 77303.3837 1-4 NB = 25651.9663 1-4 EEL = 341318.7033 VDWAALS = 218087.8135 EELEC = -2803414.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 71676.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526944.0181 EKtot = 533559.4677 EPtot = -2060503.4858 BOND = 22019.2659 ANGLE = 58694.9010 DIHED = 77329.6412 1-4 NB = 25740.3264 1-4 EEL = 340982.5272 VDWAALS = 218428.7577 EELEC = -2803698.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 71677.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526940.0487 EKtot = 532872.7455 EPtot = -2059812.7942 BOND = 22077.5364 ANGLE = 58701.0400 DIHED = 77461.8432 1-4 NB = 25722.6893 1-4 EEL = 341189.6919 VDWAALS = 217443.6563 EELEC = -2802409.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 71678.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526937.4914 EKtot = 533409.9278 EPtot = -2060347.4192 BOND = 22118.1567 ANGLE = 58702.1767 DIHED = 77266.2716 1-4 NB = 25751.1957 1-4 EEL = 341109.7043 VDWAALS = 217010.9103 EELEC = -2802305.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 71679.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526945.4634 EKtot = 533413.9629 EPtot = -2060359.4263 BOND = 22123.8824 ANGLE = 58234.7389 DIHED = 77409.0904 1-4 NB = 25635.9030 1-4 EEL = 341322.0663 VDWAALS = 218772.3603 EELEC = -2803857.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 71680.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526938.6923 EKtot = 532537.4388 EPtot = -2059476.1311 BOND = 22281.9970 ANGLE = 58429.2604 DIHED = 77424.5372 1-4 NB = 25726.6834 1-4 EEL = 341141.6538 VDWAALS = 216600.7544 EELEC = -2801081.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 71681.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526940.3808 EKtot = 533024.8810 EPtot = -2059965.2618 BOND = 22151.7383 ANGLE = 58428.1340 DIHED = 77303.5695 1-4 NB = 25701.3937 1-4 EEL = 341220.2965 VDWAALS = 216164.1491 EELEC = -2800934.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 71682.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526941.0881 EKtot = 533227.6851 EPtot = -2060168.7732 BOND = 22019.6275 ANGLE = 58209.2909 DIHED = 77430.1459 1-4 NB = 25726.8229 1-4 EEL = 341131.9392 VDWAALS = 216913.0277 EELEC = -2801599.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 71683.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526941.8479 EKtot = 532574.8073 EPtot = -2059516.6552 BOND = 22091.5872 ANGLE = 58621.7204 DIHED = 77407.9827 1-4 NB = 25625.9380 1-4 EEL = 340981.8966 VDWAALS = 217423.2826 EELEC = -2801669.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 71684.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526935.7082 EKtot = 532944.7494 EPtot = -2059880.4575 BOND = 22023.1708 ANGLE = 59110.1980 DIHED = 77161.6024 1-4 NB = 25532.7638 1-4 EEL = 341187.8667 VDWAALS = 216651.7596 EELEC = -2801547.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 71685.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526935.6745 EKtot = 532367.7082 EPtot = -2059303.3827 BOND = 22073.1906 ANGLE = 58446.8297 DIHED = 77207.7032 1-4 NB = 25633.4107 1-4 EEL = 341158.3056 VDWAALS = 217557.4232 EELEC = -2801380.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 71686.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526939.9557 EKtot = 533041.7112 EPtot = -2059981.6669 BOND = 22222.9165 ANGLE = 58478.2598 DIHED = 77449.3141 1-4 NB = 25543.4284 1-4 EEL = 341032.6660 VDWAALS = 217117.3020 EELEC = -2801825.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 71687.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526933.1886 EKtot = 533008.4886 EPtot = -2059941.6772 BOND = 22298.5254 ANGLE = 58761.2704 DIHED = 77309.0411 1-4 NB = 25647.2880 1-4 EEL = 341385.7850 VDWAALS = 216552.9821 EELEC = -2801896.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 71688.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526938.8017 EKtot = 533613.6646 EPtot = -2060552.4663 BOND = 22136.7364 ANGLE = 58407.8394 DIHED = 77347.3264 1-4 NB = 25677.6002 1-4 EEL = 341135.3676 VDWAALS = 218275.7218 EELEC = -2803533.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 71689.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526940.3864 EKtot = 533495.6285 EPtot = -2060436.0149 BOND = 22177.0195 ANGLE = 58390.1017 DIHED = 77389.0953 1-4 NB = 25658.9010 1-4 EEL = 341083.7772 VDWAALS = 216878.3720 EELEC = -2802013.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 71690.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526934.9790 EKtot = 532629.6912 EPtot = -2059564.6702 BOND = 21821.7579 ANGLE = 58513.7522 DIHED = 77425.0247 1-4 NB = 25857.7431 1-4 EEL = 341458.6304 VDWAALS = 217334.9152 EELEC = -2801976.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 71691.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526937.7671 EKtot = 532869.0955 EPtot = -2059806.8626 BOND = 22052.0576 ANGLE = 58486.8335 DIHED = 77308.8718 1-4 NB = 25690.0276 1-4 EEL = 341552.1721 VDWAALS = 218444.4353 EELEC = -2803341.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 71692.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526944.9810 EKtot = 532570.0858 EPtot = -2059515.0668 BOND = 21913.8799 ANGLE = 58737.5061 DIHED = 77399.8055 1-4 NB = 25704.1812 1-4 EEL = 340912.3228 VDWAALS = 218207.5752 EELEC = -2802390.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 71693.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526942.7289 EKtot = 532664.6048 EPtot = -2059607.3336 BOND = 22097.0496 ANGLE = 58567.1376 DIHED = 77418.5645 1-4 NB = 25711.3276 1-4 EEL = 341239.2147 VDWAALS = 217690.4824 EELEC = -2802331.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 71694.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526937.9556 EKtot = 532377.6701 EPtot = -2059315.6257 BOND = 22135.9788 ANGLE = 58854.4888 DIHED = 77508.2056 1-4 NB = 25672.8605 1-4 EEL = 340875.1531 VDWAALS = 218221.3251 EELEC = -2802583.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 71695.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526941.6359 EKtot = 533311.8810 EPtot = -2060253.5169 BOND = 22052.1567 ANGLE = 58763.4024 DIHED = 77331.4172 1-4 NB = 25667.2141 1-4 EEL = 341469.0667 VDWAALS = 217447.0081 EELEC = -2802983.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 71696.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526940.7741 EKtot = 533343.8141 EPtot = -2060284.5882 BOND = 22044.8352 ANGLE = 58687.4020 DIHED = 77302.7645 1-4 NB = 25772.0542 1-4 EEL = 340850.4937 VDWAALS = 217256.4582 EELEC = -2802198.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 71697.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526934.3241 EKtot = 532215.0846 EPtot = -2059149.4087 BOND = 22238.8774 ANGLE = 58668.4630 DIHED = 77374.5876 1-4 NB = 25768.4084 1-4 EEL = 341451.0028 VDWAALS = 217334.4343 EELEC = -2801985.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 71698.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526930.7836 EKtot = 532718.4901 EPtot = -2059649.2737 BOND = 22308.8380 ANGLE = 58658.6085 DIHED = 77250.5087 1-4 NB = 25631.9150 1-4 EEL = 340946.4952 VDWAALS = 217292.6888 EELEC = -2801738.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 71699.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526935.0305 EKtot = 532540.2507 EPtot = -2059475.2812 BOND = 22164.9139 ANGLE = 58832.8587 DIHED = 77298.2084 1-4 NB = 25686.8895 1-4 EEL = 340980.7036 VDWAALS = 217445.9229 EELEC = -2801884.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 71700.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526935.7942 EKtot = 533289.3967 EPtot = -2060225.1909 BOND = 22089.6789 ANGLE = 58849.7300 DIHED = 77421.1438 1-4 NB = 25634.2720 1-4 EEL = 340892.0177 VDWAALS = 219103.7316 EELEC = -2804215.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 71701.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526936.7943 EKtot = 532404.9731 EPtot = -2059341.7674 BOND = 22188.2669 ANGLE = 58817.4043 DIHED = 77328.6019 1-4 NB = 25712.8616 1-4 EEL = 341316.1276 VDWAALS = 217069.5815 EELEC = -2801774.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 71702.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526943.3111 EKtot = 533774.7075 EPtot = -2060718.0187 BOND = 22074.4218 ANGLE = 58976.4337 DIHED = 77257.4706 1-4 NB = 25655.9127 1-4 EEL = 340921.8161 VDWAALS = 217163.7943 EELEC = -2802767.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 71703.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526938.4040 EKtot = 532232.4829 EPtot = -2059170.8870 BOND = 22249.9670 ANGLE = 58618.1623 DIHED = 77226.9251 1-4 NB = 25642.6497 1-4 EEL = 341227.2154 VDWAALS = 217920.1327 EELEC = -2802055.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 71704.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526939.2418 EKtot = 532678.4248 EPtot = -2059617.6666 BOND = 22195.3264 ANGLE = 58825.7622 DIHED = 77443.2654 1-4 NB = 25701.0431 1-4 EEL = 341473.3514 VDWAALS = 216768.7081 EELEC = -2802025.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 71705.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526943.8429 EKtot = 532700.1758 EPtot = -2059644.0187 BOND = 21996.3203 ANGLE = 58764.0726 DIHED = 77337.4156 1-4 NB = 25679.5966 1-4 EEL = 341646.5184 VDWAALS = 217457.6915 EELEC = -2802525.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 71706.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526941.8098 EKtot = 532779.9329 EPtot = -2059721.7427 BOND = 22060.8175 ANGLE = 58597.9165 DIHED = 77444.2219 1-4 NB = 25693.2468 1-4 EEL = 341105.8134 VDWAALS = 216193.3374 EELEC = -2800817.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 71707.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526939.6375 EKtot = 532553.8873 EPtot = -2059493.5247 BOND = 22174.4076 ANGLE = 58661.3253 DIHED = 77523.6841 1-4 NB = 25804.9885 1-4 EEL = 341224.4973 VDWAALS = 217433.6161 EELEC = -2802316.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 71708.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526937.8692 EKtot = 533183.2574 EPtot = -2060121.1267 BOND = 21874.5280 ANGLE = 58446.9002 DIHED = 77421.7670 1-4 NB = 25783.6756 1-4 EEL = 341477.7573 VDWAALS = 217623.6239 EELEC = -2802749.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 71709.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526932.6084 EKtot = 532664.4360 EPtot = -2059597.0443 BOND = 21999.7899 ANGLE = 58747.1360 DIHED = 77383.8920 1-4 NB = 25695.8879 1-4 EEL = 341283.9011 VDWAALS = 216151.2398 EELEC = -2800858.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 71710.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526936.5753 EKtot = 533416.3892 EPtot = -2060352.9645 BOND = 22095.6963 ANGLE = 58859.6649 DIHED = 77352.6654 1-4 NB = 25657.4814 1-4 EEL = 341210.1930 VDWAALS = 218758.1179 EELEC = -2804286.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 71711.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526941.2541 EKtot = 533617.0827 EPtot = -2060558.3367 BOND = 22113.2766 ANGLE = 58810.5283 DIHED = 77264.3837 1-4 NB = 25581.4214 1-4 EEL = 341363.2996 VDWAALS = 216874.4220 EELEC = -2802565.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 71712.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526936.1705 EKtot = 533023.7215 EPtot = -2059959.8920 BOND = 22065.2656 ANGLE = 58800.4548 DIHED = 77112.7090 1-4 NB = 25755.5388 1-4 EEL = 341273.9127 VDWAALS = 218212.0105 EELEC = -2803179.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 71713.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526936.7419 EKtot = 532357.0875 EPtot = -2059293.8294 BOND = 22193.1684 ANGLE = 58863.1263 DIHED = 77422.8567 1-4 NB = 25687.4051 1-4 EEL = 341190.2739 VDWAALS = 219133.2173 EELEC = -2803783.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 71714.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526937.5266 EKtot = 532158.1886 EPtot = -2059095.7152 BOND = 22239.0403 ANGLE = 58644.5678 DIHED = 77428.0723 1-4 NB = 25788.8028 1-4 EEL = 341606.1443 VDWAALS = 217571.8572 EELEC = -2802374.1999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 71715.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526943.4723 EKtot = 532990.7048 EPtot = -2059934.1771 BOND = 21958.5131 ANGLE = 58667.0600 DIHED = 77495.9233 1-4 NB = 25779.9360 1-4 EEL = 341389.0968 VDWAALS = 217814.8400 EELEC = -2803039.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 71716.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526938.6271 EKtot = 533327.9259 EPtot = -2060266.5529 BOND = 22059.9931 ANGLE = 58644.9713 DIHED = 77393.1524 1-4 NB = 25722.5973 1-4 EEL = 341225.5772 VDWAALS = 216395.3307 EELEC = -2801708.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 71717.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526945.6633 EKtot = 533836.8659 EPtot = -2060782.5292 BOND = 21956.0232 ANGLE = 58801.1602 DIHED = 77314.5558 1-4 NB = 25629.2070 1-4 EEL = 340972.8251 VDWAALS = 216953.6571 EELEC = -2802409.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 71718.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526932.4082 EKtot = 532400.7106 EPtot = -2059333.1188 BOND = 22167.3706 ANGLE = 58764.7312 DIHED = 77382.7236 1-4 NB = 25663.6906 1-4 EEL = 340836.6983 VDWAALS = 218514.0998 EELEC = -2802662.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 71719.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526934.3974 EKtot = 533164.5756 EPtot = -2060098.9730 BOND = 21936.6113 ANGLE = 58814.0741 DIHED = 77277.9682 1-4 NB = 25606.0014 1-4 EEL = 341171.0506 VDWAALS = 218951.6240 EELEC = -2803856.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 71720.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526936.8063 EKtot = 532660.8086 EPtot = -2059597.6149 BOND = 22184.9551 ANGLE = 58539.3973 DIHED = 77410.6743 1-4 NB = 25541.8572 1-4 EEL = 341079.7877 VDWAALS = 216872.9958 EELEC = -2801227.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 71721.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526937.0711 EKtot = 532668.3219 EPtot = -2059605.3931 BOND = 22089.7363 ANGLE = 58646.5993 DIHED = 77358.6371 1-4 NB = 25541.9762 1-4 EEL = 341352.0361 VDWAALS = 217237.6672 EELEC = -2801832.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 71722.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526938.5065 EKtot = 532609.4576 EPtot = -2059547.9641 BOND = 22203.1339 ANGLE = 58610.2420 DIHED = 77257.2947 1-4 NB = 25688.1785 1-4 EEL = 341340.2750 VDWAALS = 217064.5469 EELEC = -2801711.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 71723.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526942.9494 EKtot = 532878.5518 EPtot = -2059821.5012 BOND = 21960.4002 ANGLE = 58748.6020 DIHED = 77385.7907 1-4 NB = 25854.6004 1-4 EEL = 341174.7745 VDWAALS = 216009.5851 EELEC = -2800955.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 71724.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526940.9664 EKtot = 532954.8047 EPtot = -2059895.7712 BOND = 22141.8596 ANGLE = 58574.5079 DIHED = 77334.9883 1-4 NB = 25729.1295 1-4 EEL = 340914.1474 VDWAALS = 216623.9349 EELEC = -2801214.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 71725.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526944.8767 EKtot = 533182.7130 EPtot = -2060127.5897 BOND = 21897.9441 ANGLE = 58637.1915 DIHED = 77462.3052 1-4 NB = 25575.2323 1-4 EEL = 340881.5924 VDWAALS = 217938.5259 EELEC = -2802520.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 71726.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526934.7569 EKtot = 532455.2483 EPtot = -2059390.0052 BOND = 21795.0530 ANGLE = 58703.4621 DIHED = 77224.8957 1-4 NB = 25780.5098 1-4 EEL = 341318.7965 VDWAALS = 217382.4572 EELEC = -2801595.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 71727.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526942.0990 EKtot = 533500.6565 EPtot = -2060442.7555 BOND = 22153.5079 ANGLE = 58635.1804 DIHED = 77420.0923 1-4 NB = 25732.3034 1-4 EEL = 341112.2763 VDWAALS = 217570.4316 EELEC = -2803066.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 71728.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526938.6433 EKtot = 533397.7478 EPtot = -2060336.3911 BOND = 22383.2328 ANGLE = 58640.2434 DIHED = 77216.7985 1-4 NB = 25592.2896 1-4 EEL = 341047.1225 VDWAALS = 217533.4779 EELEC = -2802749.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 71729.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526943.2076 EKtot = 533620.5559 EPtot = -2060563.7635 BOND = 22020.9041 ANGLE = 58704.8014 DIHED = 77227.5813 1-4 NB = 25610.0830 1-4 EEL = 341119.0295 VDWAALS = 217798.9774 EELEC = -2803045.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 71730.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526938.7312 EKtot = 533225.3231 EPtot = -2060164.0543 BOND = 22203.5682 ANGLE = 58786.9227 DIHED = 77345.9773 1-4 NB = 25576.9659 1-4 EEL = 340911.4945 VDWAALS = 217977.9223 EELEC = -2802966.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 71731.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526940.5024 EKtot = 533378.5762 EPtot = -2060319.0787 BOND = 22265.4537 ANGLE = 58324.0775 DIHED = 77617.2557 1-4 NB = 25822.0299 1-4 EEL = 341335.6503 VDWAALS = 217645.5892 EELEC = -2803329.1350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 71732.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526937.6485 EKtot = 532675.1020 EPtot = -2059612.7505 BOND = 22405.6217 ANGLE = 58841.9522 DIHED = 77425.4755 1-4 NB = 25698.9166 1-4 EEL = 340986.0714 VDWAALS = 218085.0282 EELEC = -2803055.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 71733.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526940.5264 EKtot = 533152.1342 EPtot = -2060092.6606 BOND = 22305.8585 ANGLE = 58603.1907 DIHED = 77416.7040 1-4 NB = 25713.0698 1-4 EEL = 341201.9088 VDWAALS = 218355.7021 EELEC = -2803689.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 71734.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526941.3020 EKtot = 532879.2818 EPtot = -2059820.5838 BOND = 22301.8827 ANGLE = 58740.5787 DIHED = 77540.8358 1-4 NB = 25798.5725 1-4 EEL = 341301.3831 VDWAALS = 216826.1451 EELEC = -2802329.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 71735.000 TEMP(K) = 349.47 PRESS = 0.0 Etot = -1526945.5894 EKtot = 534597.8204 EPtot = -2061543.4098 BOND = 22106.3875 ANGLE = 58617.0497 DIHED = 77386.7515 1-4 NB = 25678.6172 1-4 EEL = 341154.2884 VDWAALS = 217882.7181 EELEC = -2804369.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 71736.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526936.9862 EKtot = 532650.5267 EPtot = -2059587.5129 BOND = 22332.0989 ANGLE = 58853.7455 DIHED = 77218.7354 1-4 NB = 25635.6357 1-4 EEL = 340999.2685 VDWAALS = 217241.8661 EELEC = -2801868.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 71737.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526941.7260 EKtot = 533314.3751 EPtot = -2060256.1011 BOND = 21855.4407 ANGLE = 58801.9098 DIHED = 77397.7269 1-4 NB = 25724.5281 1-4 EEL = 341191.5941 VDWAALS = 217903.2339 EELEC = -2803130.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 71738.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526939.4397 EKtot = 533798.6016 EPtot = -2060738.0413 BOND = 22079.5967 ANGLE = 58404.1091 DIHED = 77532.0475 1-4 NB = 25685.6675 1-4 EEL = 341178.5317 VDWAALS = 217137.1497 EELEC = -2802755.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 71739.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526939.9676 EKtot = 532890.6025 EPtot = -2059830.5701 BOND = 22170.8929 ANGLE = 58660.7391 DIHED = 77478.9913 1-4 NB = 25686.8947 1-4 EEL = 340980.6928 VDWAALS = 218009.3186 EELEC = -2802818.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 71740.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526941.3156 EKtot = 533235.3729 EPtot = -2060176.6886 BOND = 22114.3275 ANGLE = 58472.6220 DIHED = 77331.2853 1-4 NB = 25654.5737 1-4 EEL = 341186.0030 VDWAALS = 217616.7697 EELEC = -2802552.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 71741.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526934.9302 EKtot = 532691.4491 EPtot = -2059626.3793 BOND = 22113.5263 ANGLE = 58946.7293 DIHED = 77355.3394 1-4 NB = 25617.5643 1-4 EEL = 341050.7225 VDWAALS = 216906.1950 EELEC = -2801616.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 71742.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526941.6688 EKtot = 532660.5286 EPtot = -2059602.1974 BOND = 21921.7610 ANGLE = 58882.8781 DIHED = 77291.4824 1-4 NB = 25657.8698 1-4 EEL = 341434.8621 VDWAALS = 217290.7780 EELEC = -2802081.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 71743.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526933.0925 EKtot = 532683.7887 EPtot = -2059616.8812 BOND = 22196.4638 ANGLE = 58843.8371 DIHED = 77295.8964 1-4 NB = 25626.0307 1-4 EEL = 340935.3945 VDWAALS = 217553.0338 EELEC = -2802067.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 71744.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526940.2262 EKtot = 532896.0020 EPtot = -2059836.2281 BOND = 21990.4211 ANGLE = 58506.5873 DIHED = 77316.0827 1-4 NB = 25707.6166 1-4 EEL = 341066.0241 VDWAALS = 217783.4298 EELEC = -2802206.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 71745.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526942.6449 EKtot = 533387.9737 EPtot = -2060330.6186 BOND = 22038.4429 ANGLE = 58726.7131 DIHED = 77076.1554 1-4 NB = 25798.5351 1-4 EEL = 341148.7929 VDWAALS = 218439.6439 EELEC = -2803558.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 71746.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526938.0310 EKtot = 533809.4803 EPtot = -2060747.5113 BOND = 22200.1881 ANGLE = 58683.5808 DIHED = 77510.6320 1-4 NB = 25650.1619 1-4 EEL = 341306.8503 VDWAALS = 218595.7627 EELEC = -2804694.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 71747.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1526949.1862 EKtot = 534015.4685 EPtot = -2060964.6547 BOND = 21986.4361 ANGLE = 58264.2761 DIHED = 77607.5411 1-4 NB = 25741.4143 1-4 EEL = 341382.2796 VDWAALS = 217343.1988 EELEC = -2803289.8007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 71748.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526939.4937 EKtot = 533318.8357 EPtot = -2060258.3294 BOND = 22096.3933 ANGLE = 58749.1039 DIHED = 77291.0364 1-4 NB = 25625.5599 1-4 EEL = 341361.8120 VDWAALS = 216271.3449 EELEC = -2801653.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 71749.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526941.8661 EKtot = 533098.8410 EPtot = -2060040.7071 BOND = 22006.7212 ANGLE = 58790.9618 DIHED = 77512.6553 1-4 NB = 25656.2545 1-4 EEL = 340769.1011 VDWAALS = 216844.4541 EELEC = -2801620.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 71750.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526945.0149 EKtot = 533570.4947 EPtot = -2060515.5096 BOND = 22041.7609 ANGLE = 58607.2463 DIHED = 77405.4618 1-4 NB = 25545.8713 1-4 EEL = 341067.7239 VDWAALS = 217669.4618 EELEC = -2802853.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 71751.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526947.8477 EKtot = 533569.4186 EPtot = -2060517.2663 BOND = 22304.9898 ANGLE = 58535.0562 DIHED = 77139.4685 1-4 NB = 25621.2568 1-4 EEL = 341101.0632 VDWAALS = 217486.0583 EELEC = -2802705.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 71752.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526937.2585 EKtot = 532630.0890 EPtot = -2059567.3475 BOND = 22278.9885 ANGLE = 58737.7155 DIHED = 77354.9601 1-4 NB = 25633.9459 1-4 EEL = 341249.8327 VDWAALS = 218019.8791 EELEC = -2802842.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 71753.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526939.6018 EKtot = 532826.0488 EPtot = -2059765.6506 BOND = 22281.9360 ANGLE = 58829.7084 DIHED = 77321.9954 1-4 NB = 25596.7278 1-4 EEL = 340868.0716 VDWAALS = 216940.9688 EELEC = -2801605.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 71754.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526942.6713 EKtot = 533139.6114 EPtot = -2060082.2827 BOND = 22056.9168 ANGLE = 58516.0600 DIHED = 77445.5796 1-4 NB = 25570.3599 1-4 EEL = 341216.8572 VDWAALS = 216751.3061 EELEC = -2801639.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 71755.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526944.6056 EKtot = 533440.6153 EPtot = -2060385.2209 BOND = 21756.8851 ANGLE = 58780.8747 DIHED = 77401.6591 1-4 NB = 25851.3513 1-4 EEL = 341347.2126 VDWAALS = 217828.1591 EELEC = -2803351.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 71756.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526940.2994 EKtot = 532311.3532 EPtot = -2059251.6526 BOND = 21956.0497 ANGLE = 58710.5085 DIHED = 77358.8997 1-4 NB = 25672.9697 1-4 EEL = 341087.2003 VDWAALS = 216284.5154 EELEC = -2800321.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 71757.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526939.2944 EKtot = 533068.3593 EPtot = -2060007.6537 BOND = 22127.5621 ANGLE = 58580.7283 DIHED = 77372.1570 1-4 NB = 25633.3699 1-4 EEL = 341103.5121 VDWAALS = 216805.3836 EELEC = -2801630.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 71758.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526934.8371 EKtot = 533324.4264 EPtot = -2060259.2635 BOND = 22082.9465 ANGLE = 58232.5973 DIHED = 77338.6403 1-4 NB = 25657.9705 1-4 EEL = 341355.2321 VDWAALS = 216856.5127 EELEC = -2801783.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 71759.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526932.7345 EKtot = 532472.3170 EPtot = -2059405.0515 BOND = 22247.8437 ANGLE = 58626.7066 DIHED = 77240.9499 1-4 NB = 25617.3620 1-4 EEL = 341049.2244 VDWAALS = 217241.1492 EELEC = -2801428.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 71760.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526941.2603 EKtot = 533479.9656 EPtot = -2060421.2258 BOND = 22142.5928 ANGLE = 58443.3233 DIHED = 77442.3379 1-4 NB = 25716.0378 1-4 EEL = 341462.7290 VDWAALS = 218634.4901 EELEC = -2804262.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 71761.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526938.8943 EKtot = 533613.9023 EPtot = -2060552.7965 BOND = 21954.1455 ANGLE = 58897.1484 DIHED = 77690.2351 1-4 NB = 25592.7534 1-4 EEL = 340961.5484 VDWAALS = 217373.5539 EELEC = -2803022.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 71762.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526934.9339 EKtot = 532466.1580 EPtot = -2059401.0919 BOND = 22292.2751 ANGLE = 58716.9386 DIHED = 77170.9348 1-4 NB = 25812.6903 1-4 EEL = 341184.1388 VDWAALS = 216229.2767 EELEC = -2800807.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 71763.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526937.1415 EKtot = 532276.3748 EPtot = -2059213.5163 BOND = 22086.2446 ANGLE = 58501.1571 DIHED = 77308.4183 1-4 NB = 25796.9068 1-4 EEL = 341495.6965 VDWAALS = 217637.0956 EELEC = -2802039.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 71764.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526935.6094 EKtot = 532338.5002 EPtot = -2059274.1096 BOND = 22168.1888 ANGLE = 59221.6893 DIHED = 77236.1717 1-4 NB = 25586.9599 1-4 EEL = 340862.0692 VDWAALS = 217370.5981 EELEC = -2801719.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 71765.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526939.9028 EKtot = 533307.9578 EPtot = -2060247.8605 BOND = 22219.7783 ANGLE = 58556.7669 DIHED = 77596.5481 1-4 NB = 25664.8597 1-4 EEL = 341070.6778 VDWAALS = 216574.7975 EELEC = -2801931.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 71766.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1526936.2946 EKtot = 531677.2892 EPtot = -2058613.5839 BOND = 22322.5284 ANGLE = 58495.5556 DIHED = 77447.2765 1-4 NB = 25676.6301 1-4 EEL = 340984.1430 VDWAALS = 217137.6885 EELEC = -2800677.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 71767.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526943.4219 EKtot = 533108.7438 EPtot = -2060052.1656 BOND = 22101.5419 ANGLE = 58382.3196 DIHED = 77327.7993 1-4 NB = 25672.9166 1-4 EEL = 341131.0258 VDWAALS = 216189.6481 EELEC = -2800857.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 71768.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526940.5687 EKtot = 532196.7433 EPtot = -2059137.3119 BOND = 22091.0993 ANGLE = 58536.1046 DIHED = 77204.0688 1-4 NB = 25669.3177 1-4 EEL = 341000.0204 VDWAALS = 217699.6750 EELEC = -2801337.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 71769.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526931.2745 EKtot = 532728.9622 EPtot = -2059660.2367 BOND = 22261.3058 ANGLE = 58499.5380 DIHED = 77381.9445 1-4 NB = 25671.3431 1-4 EEL = 341151.8734 VDWAALS = 218387.4996 EELEC = -2803013.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 71770.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526935.3003 EKtot = 532763.5718 EPtot = -2059698.8721 BOND = 22122.0544 ANGLE = 58504.8446 DIHED = 77461.8175 1-4 NB = 25594.9419 1-4 EEL = 340980.8148 VDWAALS = 216025.3275 EELEC = -2800388.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 71771.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526939.9518 EKtot = 533231.2579 EPtot = -2060171.2097 BOND = 22288.4291 ANGLE = 58003.0016 DIHED = 77219.8233 1-4 NB = 25535.3141 1-4 EEL = 341123.0587 VDWAALS = 216545.2494 EELEC = -2800886.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 71772.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526941.4653 EKtot = 532502.1163 EPtot = -2059443.5817 BOND = 22188.2378 ANGLE = 58684.6590 DIHED = 77466.0202 1-4 NB = 25600.6942 1-4 EEL = 341019.7145 VDWAALS = 217397.4372 EELEC = -2801800.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 71773.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526940.4262 EKtot = 533031.1305 EPtot = -2059971.5567 BOND = 22022.1559 ANGLE = 58580.6667 DIHED = 77396.8981 1-4 NB = 25546.3825 1-4 EEL = 341211.0901 VDWAALS = 216523.4870 EELEC = -2801252.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 71774.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526943.7400 EKtot = 533043.6016 EPtot = -2059987.3416 BOND = 22060.5050 ANGLE = 58009.7399 DIHED = 77439.5261 1-4 NB = 25791.5716 1-4 EEL = 341517.8485 VDWAALS = 216805.5926 EELEC = -2801612.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 71775.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526936.6499 EKtot = 532794.3256 EPtot = -2059730.9755 BOND = 22068.7303 ANGLE = 58599.9207 DIHED = 77383.6303 1-4 NB = 25686.2893 1-4 EEL = 341169.3394 VDWAALS = 217116.9363 EELEC = -2801755.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 71776.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526932.8322 EKtot = 532717.7729 EPtot = -2059650.6051 BOND = 22052.9170 ANGLE = 58509.6944 DIHED = 77412.6615 1-4 NB = 25591.5560 1-4 EEL = 340891.3512 VDWAALS = 217882.9920 EELEC = -2801991.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 71777.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526934.0132 EKtot = 533045.3525 EPtot = -2059979.3658 BOND = 22302.6483 ANGLE = 58446.5483 DIHED = 77490.3299 1-4 NB = 25657.5639 1-4 EEL = 341111.2809 VDWAALS = 217095.7222 EELEC = -2802083.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 71778.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526943.3339 EKtot = 533460.4075 EPtot = -2060403.7413 BOND = 22152.1479 ANGLE = 58420.6759 DIHED = 77433.7700 1-4 NB = 25576.0695 1-4 EEL = 341138.2727 VDWAALS = 218909.4621 EELEC = -2804034.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 71779.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526938.1418 EKtot = 532628.3920 EPtot = -2059566.5338 BOND = 21982.4459 ANGLE = 58817.1699 DIHED = 77306.1497 1-4 NB = 25616.3418 1-4 EEL = 341196.6875 VDWAALS = 218040.5622 EELEC = -2802525.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 71780.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526935.8246 EKtot = 532302.1377 EPtot = -2059237.9624 BOND = 22052.7666 ANGLE = 58544.4371 DIHED = 77419.3155 1-4 NB = 25550.1106 1-4 EEL = 341048.2504 VDWAALS = 217874.7633 EELEC = -2801727.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 71781.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526941.2659 EKtot = 532689.6965 EPtot = -2059630.9623 BOND = 21790.9654 ANGLE = 58320.3206 DIHED = 77360.0906 1-4 NB = 25837.2119 1-4 EEL = 341380.0045 VDWAALS = 216662.2327 EELEC = -2800981.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 71782.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526941.0238 EKtot = 531842.6354 EPtot = -2058783.6591 BOND = 21974.6063 ANGLE = 58484.5583 DIHED = 77460.1859 1-4 NB = 25599.0968 1-4 EEL = 341131.8937 VDWAALS = 216511.1599 EELEC = -2799945.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 71783.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526942.0359 EKtot = 533197.5860 EPtot = -2060139.6219 BOND = 21941.8000 ANGLE = 58711.1396 DIHED = 77428.5181 1-4 NB = 25552.1086 1-4 EEL = 341383.6707 VDWAALS = 217036.7846 EELEC = -2802193.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 71784.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526936.9975 EKtot = 532795.3373 EPtot = -2059732.3348 BOND = 22115.4139 ANGLE = 58549.6924 DIHED = 77322.1396 1-4 NB = 25652.0129 1-4 EEL = 341230.4077 VDWAALS = 217422.4653 EELEC = -2802024.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 71785.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526937.0352 EKtot = 533038.0198 EPtot = -2059975.0550 BOND = 22205.4527 ANGLE = 58411.3786 DIHED = 77299.9264 1-4 NB = 25678.0879 1-4 EEL = 341297.8185 VDWAALS = 216370.4462 EELEC = -2801238.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 71786.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526934.6760 EKtot = 532481.3546 EPtot = -2059416.0306 BOND = 22267.8160 ANGLE = 58546.6740 DIHED = 77633.7869 1-4 NB = 25601.9689 1-4 EEL = 341042.3188 VDWAALS = 217260.3587 EELEC = -2801768.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 71787.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526939.4904 EKtot = 532936.0607 EPtot = -2059875.5511 BOND = 21808.5369 ANGLE = 58638.4626 DIHED = 77333.4402 1-4 NB = 25581.8407 1-4 EEL = 341100.1023 VDWAALS = 215903.8786 EELEC = -2800241.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 71788.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526933.2401 EKtot = 532812.2845 EPtot = -2059745.5246 BOND = 22205.5585 ANGLE = 58423.0947 DIHED = 77414.3037 1-4 NB = 25534.3204 1-4 EEL = 340994.1397 VDWAALS = 216258.1229 EELEC = -2800575.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 71789.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526938.5306 EKtot = 533526.6940 EPtot = -2060465.2247 BOND = 22166.4624 ANGLE = 58176.4654 DIHED = 77379.5472 1-4 NB = 25547.6058 1-4 EEL = 341147.8698 VDWAALS = 217013.9583 EELEC = -2801897.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 71790.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526936.8848 EKtot = 533333.5128 EPtot = -2060270.3976 BOND = 21960.3816 ANGLE = 58417.5330 DIHED = 77323.8763 1-4 NB = 25717.3180 1-4 EEL = 341036.1026 VDWAALS = 218098.4967 EELEC = -2802824.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 71791.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526937.0423 EKtot = 532967.7093 EPtot = -2059904.7516 BOND = 22231.6816 ANGLE = 58426.8858 DIHED = 77412.8664 1-4 NB = 25689.0005 1-4 EEL = 340873.6972 VDWAALS = 216783.6311 EELEC = -2801322.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 71792.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526941.7762 EKtot = 533217.5134 EPtot = -2060159.2896 BOND = 21935.1344 ANGLE = 58502.0032 DIHED = 77276.7587 1-4 NB = 25684.7446 1-4 EEL = 341251.1861 VDWAALS = 217464.6187 EELEC = -2802273.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 71793.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526935.6861 EKtot = 532809.7227 EPtot = -2059745.4088 BOND = 22184.1144 ANGLE = 58365.0281 DIHED = 77388.2353 1-4 NB = 25526.9602 1-4 EEL = 341334.9512 VDWAALS = 218683.6282 EELEC = -2803228.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 71794.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526937.1119 EKtot = 533067.1930 EPtot = -2060004.3049 BOND = 21930.2867 ANGLE = 58530.4956 DIHED = 77324.3279 1-4 NB = 25598.4207 1-4 EEL = 341116.8832 VDWAALS = 216125.8599 EELEC = -2800630.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 71795.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526934.8027 EKtot = 532817.6223 EPtot = -2059752.4250 BOND = 22307.5003 ANGLE = 58551.7772 DIHED = 77336.7896 1-4 NB = 25629.1472 1-4 EEL = 341154.7261 VDWAALS = 219221.5146 EELEC = -2803953.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 71796.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526932.2592 EKtot = 532793.5920 EPtot = -2059725.8513 BOND = 22203.8060 ANGLE = 58483.8646 DIHED = 77396.5595 1-4 NB = 25584.2364 1-4 EEL = 341248.6640 VDWAALS = 218610.8052 EELEC = -2803253.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 71797.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526934.4455 EKtot = 532765.9512 EPtot = -2059700.3967 BOND = 22006.1179 ANGLE = 58529.4192 DIHED = 77490.3721 1-4 NB = 25670.9531 1-4 EEL = 341307.5711 VDWAALS = 217897.9752 EELEC = -2802602.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 71798.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526935.8390 EKtot = 532760.8707 EPtot = -2059696.7097 BOND = 22149.9557 ANGLE = 58295.7732 DIHED = 77515.3577 1-4 NB = 25600.8503 1-4 EEL = 341077.6567 VDWAALS = 217942.6001 EELEC = -2802278.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 71799.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526929.0425 EKtot = 532555.4403 EPtot = -2059484.4828 BOND = 22128.5123 ANGLE = 58411.1498 DIHED = 77331.5098 1-4 NB = 25651.7412 1-4 EEL = 341386.2386 VDWAALS = 217393.4492 EELEC = -2801787.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 71800.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526938.8092 EKtot = 533272.4021 EPtot = -2060211.2113 BOND = 21919.5033 ANGLE = 58598.3126 DIHED = 77358.8215 1-4 NB = 25686.8375 1-4 EEL = 341209.5209 VDWAALS = 217329.1303 EELEC = -2802313.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 71801.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526932.9768 EKtot = 533178.7583 EPtot = -2060111.7351 BOND = 21813.7078 ANGLE = 58628.4322 DIHED = 77432.4679 1-4 NB = 25671.5971 1-4 EEL = 341433.3877 VDWAALS = 216265.1554 EELEC = -2801356.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 71802.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526937.3048 EKtot = 532464.5894 EPtot = -2059401.8942 BOND = 22115.7322 ANGLE = 58710.0340 DIHED = 77390.6214 1-4 NB = 25700.0279 1-4 EEL = 341201.1191 VDWAALS = 216518.1432 EELEC = -2801037.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 71803.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526942.2150 EKtot = 533212.6646 EPtot = -2060154.8796 BOND = 22120.0951 ANGLE = 58171.9776 DIHED = 77417.4592 1-4 NB = 25673.8887 1-4 EEL = 341365.5719 VDWAALS = 217468.7920 EELEC = -2802372.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 71804.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526935.6101 EKtot = 532455.9871 EPtot = -2059391.5971 BOND = 22222.9809 ANGLE = 58305.4571 DIHED = 77154.4872 1-4 NB = 25717.3158 1-4 EEL = 341425.5767 VDWAALS = 216569.4967 EELEC = -2800786.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 71805.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526937.2511 EKtot = 533547.4090 EPtot = -2060484.6601 BOND = 22059.2156 ANGLE = 58595.6144 DIHED = 77532.3675 1-4 NB = 25567.6207 1-4 EEL = 341418.7438 VDWAALS = 217489.0886 EELEC = -2803147.3107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 71806.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526938.5052 EKtot = 533190.4946 EPtot = -2060128.9998 BOND = 22085.3764 ANGLE = 58517.4703 DIHED = 77494.8288 1-4 NB = 25510.4717 1-4 EEL = 341029.4420 VDWAALS = 218809.8547 EELEC = -2803576.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 71807.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526932.8661 EKtot = 532669.6357 EPtot = -2059602.5017 BOND = 22045.3879 ANGLE = 58914.8385 DIHED = 77477.5782 1-4 NB = 25629.7578 1-4 EEL = 341299.0593 VDWAALS = 216258.8469 EELEC = -2801227.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 71808.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526938.3501 EKtot = 532686.8743 EPtot = -2059625.2244 BOND = 22068.1161 ANGLE = 58622.4589 DIHED = 77413.4598 1-4 NB = 25632.0609 1-4 EEL = 341507.9929 VDWAALS = 217728.2797 EELEC = -2802597.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 71809.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526930.2350 EKtot = 532391.0826 EPtot = -2059321.3176 BOND = 22046.4123 ANGLE = 59015.5962 DIHED = 77441.5439 1-4 NB = 25772.4044 1-4 EEL = 341185.6817 VDWAALS = 217392.3014 EELEC = -2802175.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 71810.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526936.9962 EKtot = 533113.6766 EPtot = -2060050.6728 BOND = 21926.7801 ANGLE = 58655.1195 DIHED = 77434.5806 1-4 NB = 25686.7671 1-4 EEL = 341347.4751 VDWAALS = 215824.5429 EELEC = -2800925.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 71811.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526942.5835 EKtot = 532994.5187 EPtot = -2059937.1022 BOND = 22125.8982 ANGLE = 58525.1200 DIHED = 77272.2545 1-4 NB = 25727.6730 1-4 EEL = 341384.7386 VDWAALS = 216964.2290 EELEC = -2801937.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 71812.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526937.9034 EKtot = 532751.1463 EPtot = -2059689.0497 BOND = 22071.4648 ANGLE = 58570.6311 DIHED = 77550.0603 1-4 NB = 25905.3666 1-4 EEL = 341278.8976 VDWAALS = 217293.5376 EELEC = -2802359.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 71813.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526932.2318 EKtot = 532821.4768 EPtot = -2059753.7086 BOND = 22136.6969 ANGLE = 58546.2506 DIHED = 77257.1802 1-4 NB = 25604.6453 1-4 EEL = 341258.8219 VDWAALS = 216479.2807 EELEC = -2801036.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 71814.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526937.2165 EKtot = 532969.0179 EPtot = -2059906.2344 BOND = 22185.8454 ANGLE = 58466.2543 DIHED = 77421.4011 1-4 NB = 25598.6454 1-4 EEL = 340855.8760 VDWAALS = 217742.5377 EELEC = -2802176.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 71815.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526933.9358 EKtot = 533235.2732 EPtot = -2060169.2089 BOND = 22033.9509 ANGLE = 58542.6298 DIHED = 77471.3297 1-4 NB = 25711.2799 1-4 EEL = 341344.3842 VDWAALS = 217192.5119 EELEC = -2802465.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 71816.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526933.5431 EKtot = 533014.9326 EPtot = -2059948.4757 BOND = 22093.7370 ANGLE = 58161.4226 DIHED = 77398.9305 1-4 NB = 25677.6092 1-4 EEL = 341222.2016 VDWAALS = 217643.5638 EELEC = -2802145.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 71817.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526934.7208 EKtot = 533370.1749 EPtot = -2060304.8957 BOND = 22037.8338 ANGLE = 58439.9708 DIHED = 77213.2172 1-4 NB = 25630.3461 1-4 EEL = 341134.4772 VDWAALS = 218207.9666 EELEC = -2802968.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 71818.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526932.0426 EKtot = 532370.5169 EPtot = -2059302.5595 BOND = 22178.4606 ANGLE = 58475.4425 DIHED = 77323.4068 1-4 NB = 25652.8676 1-4 EEL = 341173.0695 VDWAALS = 216593.4144 EELEC = -2800699.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 71819.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526932.5501 EKtot = 532281.5243 EPtot = -2059214.0744 BOND = 22160.4661 ANGLE = 58299.2014 DIHED = 77355.1516 1-4 NB = 25605.6628 1-4 EEL = 341352.0721 VDWAALS = 217827.3277 EELEC = -2801813.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 71820.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526929.9512 EKtot = 533358.7705 EPtot = -2060288.7217 BOND = 22172.8729 ANGLE = 58358.7183 DIHED = 77238.3685 1-4 NB = 25661.7369 1-4 EEL = 341155.7162 VDWAALS = 217422.7771 EELEC = -2802298.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 71821.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526935.2662 EKtot = 532670.2738 EPtot = -2059605.5400 BOND = 21991.3701 ANGLE = 58604.7327 DIHED = 77428.9747 1-4 NB = 25773.5774 1-4 EEL = 341417.1986 VDWAALS = 216446.9610 EELEC = -2801268.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 71822.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526935.1177 EKtot = 532931.8415 EPtot = -2059866.9592 BOND = 22132.2080 ANGLE = 58316.1096 DIHED = 77385.9527 1-4 NB = 25525.8403 1-4 EEL = 341036.8142 VDWAALS = 217017.1014 EELEC = -2801280.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 71823.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526940.6819 EKtot = 533026.9276 EPtot = -2059967.6095 BOND = 21905.6954 ANGLE = 58738.5212 DIHED = 77421.9782 1-4 NB = 25678.0479 1-4 EEL = 341020.5290 VDWAALS = 218422.0498 EELEC = -2803154.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 71824.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526932.4613 EKtot = 532917.8757 EPtot = -2059850.3370 BOND = 22014.2266 ANGLE = 58570.4929 DIHED = 77212.4560 1-4 NB = 25725.2914 1-4 EEL = 341305.3613 VDWAALS = 216880.9581 EELEC = -2801559.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 71825.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526939.2886 EKtot = 532710.2269 EPtot = -2059649.5155 BOND = 21970.1415 ANGLE = 58230.6422 DIHED = 77216.1343 1-4 NB = 25592.7961 1-4 EEL = 341185.3592 VDWAALS = 216696.9307 EELEC = -2800541.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 71826.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526929.8940 EKtot = 532435.6295 EPtot = -2059365.5235 BOND = 22112.3793 ANGLE = 58645.5191 DIHED = 77261.5497 1-4 NB = 25686.3344 1-4 EEL = 341279.8054 VDWAALS = 216814.7591 EELEC = -2801165.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 71827.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526931.1848 EKtot = 532105.8272 EPtot = -2059037.0119 BOND = 21836.1028 ANGLE = 58704.8718 DIHED = 77350.4278 1-4 NB = 25651.5066 1-4 EEL = 341303.2231 VDWAALS = 216958.2221 EELEC = -2800841.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 71828.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526937.2247 EKtot = 532814.6956 EPtot = -2059751.9203 BOND = 21875.0028 ANGLE = 58454.8825 DIHED = 77178.6322 1-4 NB = 25696.2069 1-4 EEL = 341026.9109 VDWAALS = 215835.7974 EELEC = -2799819.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 71829.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526937.6271 EKtot = 533749.4460 EPtot = -2060687.0732 BOND = 21822.2590 ANGLE = 58493.8568 DIHED = 77192.5071 1-4 NB = 25679.5400 1-4 EEL = 341474.5145 VDWAALS = 217802.0940 EELEC = -2803151.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 71830.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526942.0630 EKtot = 532557.8957 EPtot = -2059499.9588 BOND = 22122.5534 ANGLE = 58468.2570 DIHED = 77325.3382 1-4 NB = 25514.6996 1-4 EEL = 341246.0388 VDWAALS = 216939.5928 EELEC = -2801116.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 71831.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526940.0579 EKtot = 532416.3837 EPtot = -2059356.4417 BOND = 21945.7671 ANGLE = 58804.6788 DIHED = 77344.6539 1-4 NB = 25799.1674 1-4 EEL = 341205.6218 VDWAALS = 216750.3977 EELEC = -2801206.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 71832.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526931.6313 EKtot = 532736.0643 EPtot = -2059667.6957 BOND = 21861.7453 ANGLE = 58753.2521 DIHED = 77237.9211 1-4 NB = 25729.0210 1-4 EEL = 341376.0052 VDWAALS = 217036.6492 EELEC = -2801662.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 71833.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526938.4446 EKtot = 533127.4208 EPtot = -2060065.8654 BOND = 21992.0059 ANGLE = 58557.4228 DIHED = 77183.3689 1-4 NB = 25634.4907 1-4 EEL = 341244.6913 VDWAALS = 216028.7852 EELEC = -2800706.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 71834.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526930.4817 EKtot = 533838.8211 EPtot = -2060769.3028 BOND = 22043.2620 ANGLE = 58689.4120 DIHED = 77305.8774 1-4 NB = 25601.3300 1-4 EEL = 341284.3703 VDWAALS = 216551.2602 EELEC = -2802244.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 71835.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526939.5918 EKtot = 533300.1776 EPtot = -2060239.7694 BOND = 22167.4418 ANGLE = 58213.1606 DIHED = 77222.6316 1-4 NB = 25737.6024 1-4 EEL = 341035.1278 VDWAALS = 216862.6131 EELEC = -2801478.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 71836.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526934.2365 EKtot = 532428.2244 EPtot = -2059362.4609 BOND = 22190.3509 ANGLE = 58418.7286 DIHED = 77379.5200 1-4 NB = 25641.2203 1-4 EEL = 341247.4467 VDWAALS = 216552.9595 EELEC = -2800792.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 71837.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526932.8905 EKtot = 533231.9460 EPtot = -2060164.8366 BOND = 22002.9936 ANGLE = 58744.8787 DIHED = 77208.6189 1-4 NB = 25725.4262 1-4 EEL = 341214.4822 VDWAALS = 217570.7503 EELEC = -2802631.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 71838.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526938.4186 EKtot = 533576.7655 EPtot = -2060515.1842 BOND = 21894.4966 ANGLE = 58397.2203 DIHED = 77215.9590 1-4 NB = 25567.5820 1-4 EEL = 341465.5499 VDWAALS = 218225.4578 EELEC = -2803281.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 71839.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526936.1768 EKtot = 532795.2281 EPtot = -2059731.4049 BOND = 22005.0767 ANGLE = 58321.2003 DIHED = 77462.9725 1-4 NB = 25711.2051 1-4 EEL = 341013.6925 VDWAALS = 218362.6052 EELEC = -2802608.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 71840.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526938.5994 EKtot = 532898.7517 EPtot = -2059837.3511 BOND = 22229.1784 ANGLE = 58457.8483 DIHED = 77290.1735 1-4 NB = 25601.2629 1-4 EEL = 341062.9797 VDWAALS = 218548.1217 EELEC = -2803026.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 71841.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526933.8868 EKtot = 533071.2299 EPtot = -2060005.1166 BOND = 22091.8251 ANGLE = 58581.1950 DIHED = 77409.1887 1-4 NB = 25629.8168 1-4 EEL = 341150.3196 VDWAALS = 217967.0413 EELEC = -2802834.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 71842.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526935.5842 EKtot = 533104.3856 EPtot = -2060039.9698 BOND = 22145.6660 ANGLE = 58348.8154 DIHED = 77439.0158 1-4 NB = 25670.3392 1-4 EEL = 341142.2184 VDWAALS = 217150.2665 EELEC = -2801936.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 71843.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526931.8293 EKtot = 532618.9576 EPtot = -2059550.7869 BOND = 22012.8459 ANGLE = 58275.3143 DIHED = 77345.8966 1-4 NB = 25746.8288 1-4 EEL = 341188.7994 VDWAALS = 217289.1867 EELEC = -2801409.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 71844.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526933.7797 EKtot = 533208.4517 EPtot = -2060142.2314 BOND = 22152.2938 ANGLE = 58363.4422 DIHED = 77229.7758 1-4 NB = 25572.2921 1-4 EEL = 341044.0192 VDWAALS = 217037.0730 EELEC = -2801541.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 71845.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526937.3736 EKtot = 533169.9463 EPtot = -2060107.3199 BOND = 22191.4373 ANGLE = 58460.5069 DIHED = 77482.8287 1-4 NB = 25558.0015 1-4 EEL = 340937.6431 VDWAALS = 216770.9602 EELEC = -2801508.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 71846.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526934.0901 EKtot = 532761.1734 EPtot = -2059695.2634 BOND = 21906.6768 ANGLE = 58699.0097 DIHED = 77358.9560 1-4 NB = 25668.4150 1-4 EEL = 341237.5703 VDWAALS = 217289.5046 EELEC = -2801855.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 71847.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526934.3207 EKtot = 533083.3510 EPtot = -2060017.6717 BOND = 22099.0475 ANGLE = 58770.3104 DIHED = 77283.9272 1-4 NB = 25635.8851 1-4 EEL = 341008.9946 VDWAALS = 216715.1542 EELEC = -2801530.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 71848.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526935.7735 EKtot = 532857.3682 EPtot = -2059793.1417 BOND = 21989.4446 ANGLE = 58545.2293 DIHED = 77336.4651 1-4 NB = 25676.8676 1-4 EEL = 341210.8030 VDWAALS = 216281.0204 EELEC = -2800832.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 71849.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526939.8725 EKtot = 532789.3691 EPtot = -2059729.2416 BOND = 22136.3299 ANGLE = 58685.2475 DIHED = 77355.8216 1-4 NB = 25622.9621 1-4 EEL = 341245.5507 VDWAALS = 216582.5360 EELEC = -2801357.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 71850.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526937.0135 EKtot = 533048.2233 EPtot = -2059985.2368 BOND = 22095.7170 ANGLE = 58613.6155 DIHED = 77424.4251 1-4 NB = 25608.0450 1-4 EEL = 341095.1693 VDWAALS = 216198.9505 EELEC = -2801021.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 71851.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526930.6239 EKtot = 532745.5768 EPtot = -2059676.2007 BOND = 22145.3977 ANGLE = 58808.5752 DIHED = 77343.5818 1-4 NB = 25669.5946 1-4 EEL = 341288.7680 VDWAALS = 216728.3661 EELEC = -2801660.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 71852.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526931.0849 EKtot = 532886.1378 EPtot = -2059817.2227 BOND = 22080.0252 ANGLE = 58786.4576 DIHED = 77427.0164 1-4 NB = 25527.1183 1-4 EEL = 341099.1559 VDWAALS = 218214.9939 EELEC = -2802951.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 71853.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526934.0855 EKtot = 532593.1440 EPtot = -2059527.2295 BOND = 21955.8547 ANGLE = 58522.3115 DIHED = 77335.5320 1-4 NB = 25632.9675 1-4 EEL = 341217.0569 VDWAALS = 217323.6317 EELEC = -2801514.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 71854.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526931.2639 EKtot = 532350.7406 EPtot = -2059282.0045 BOND = 22057.3378 ANGLE = 58657.3420 DIHED = 77219.9750 1-4 NB = 25609.2230 1-4 EEL = 341168.2204 VDWAALS = 216653.0918 EELEC = -2800647.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 71855.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526933.7820 EKtot = 532959.6783 EPtot = -2059893.4604 BOND = 22165.8030 ANGLE = 58804.8318 DIHED = 77289.3102 1-4 NB = 25645.3776 1-4 EEL = 341134.3707 VDWAALS = 217174.8993 EELEC = -2802108.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 71856.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526937.6794 EKtot = 532295.1690 EPtot = -2059232.8484 BOND = 22112.3882 ANGLE = 58508.0593 DIHED = 77208.8055 1-4 NB = 25693.7843 1-4 EEL = 341121.0383 VDWAALS = 217313.8959 EELEC = -2801190.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 71857.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526936.9774 EKtot = 532727.0232 EPtot = -2059664.0006 BOND = 22028.4026 ANGLE = 58570.5545 DIHED = 77311.5544 1-4 NB = 25615.5327 1-4 EEL = 341029.0560 VDWAALS = 216071.1926 EELEC = -2800290.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 71858.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526942.2755 EKtot = 532823.1458 EPtot = -2059765.4213 BOND = 21875.7427 ANGLE = 58511.6481 DIHED = 77348.4555 1-4 NB = 25696.1336 1-4 EEL = 341196.2747 VDWAALS = 218017.7806 EELEC = -2802411.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 71859.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526935.5859 EKtot = 532806.5098 EPtot = -2059742.0958 BOND = 22204.4607 ANGLE = 58390.3876 DIHED = 77396.8818 1-4 NB = 25779.7593 1-4 EEL = 341319.3916 VDWAALS = 216753.6283 EELEC = -2801586.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 71860.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526934.4394 EKtot = 532983.3939 EPtot = -2059917.8333 BOND = 22215.0024 ANGLE = 58225.5025 DIHED = 77142.5125 1-4 NB = 25660.3903 1-4 EEL = 341033.9239 VDWAALS = 216784.3024 EELEC = -2800979.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 71861.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526940.4583 EKtot = 533202.6143 EPtot = -2060143.0726 BOND = 22055.5423 ANGLE = 58403.7795 DIHED = 77257.6994 1-4 NB = 25706.9405 1-4 EEL = 340933.2538 VDWAALS = 217767.2424 EELEC = -2802267.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 71862.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526932.6825 EKtot = 532706.0203 EPtot = -2059638.7028 BOND = 22266.1067 ANGLE = 58429.3922 DIHED = 77313.1048 1-4 NB = 25598.0854 1-4 EEL = 341109.9281 VDWAALS = 218087.7216 EELEC = -2802443.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 71863.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526942.4679 EKtot = 532705.0115 EPtot = -2059647.4794 BOND = 21828.4184 ANGLE = 58388.9199 DIHED = 77509.8239 1-4 NB = 25547.5894 1-4 EEL = 341040.7402 VDWAALS = 217271.8643 EELEC = -2801234.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 71864.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526937.8397 EKtot = 533287.2258 EPtot = -2060225.0655 BOND = 21877.1822 ANGLE = 58905.9527 DIHED = 77152.1777 1-4 NB = 25669.1991 1-4 EEL = 340971.5340 VDWAALS = 218177.1857 EELEC = -2802978.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 71865.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526941.5759 EKtot = 532955.1667 EPtot = -2059896.7426 BOND = 22031.2665 ANGLE = 58424.2643 DIHED = 77312.7511 1-4 NB = 25569.3132 1-4 EEL = 340891.9520 VDWAALS = 215987.4676 EELEC = -2800113.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 71866.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526933.4587 EKtot = 532696.7741 EPtot = -2059630.2328 BOND = 22148.6940 ANGLE = 58344.6216 DIHED = 77514.6534 1-4 NB = 25743.4042 1-4 EEL = 341298.8219 VDWAALS = 216705.5605 EELEC = -2801385.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 71867.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526936.2079 EKtot = 532556.7690 EPtot = -2059492.9770 BOND = 22277.3068 ANGLE = 58486.2175 DIHED = 77330.2649 1-4 NB = 25636.7553 1-4 EEL = 340867.0506 VDWAALS = 216793.9067 EELEC = -2800884.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 71868.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526925.7180 EKtot = 532695.4595 EPtot = -2059621.1776 BOND = 22178.3473 ANGLE = 58733.7739 DIHED = 77397.1989 1-4 NB = 25551.1154 1-4 EEL = 340894.7864 VDWAALS = 217182.3270 EELEC = -2801558.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 71869.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526931.2750 EKtot = 532525.4946 EPtot = -2059456.7697 BOND = 22017.1756 ANGLE = 58661.5581 DIHED = 77215.3262 1-4 NB = 25640.6393 1-4 EEL = 341120.8084 VDWAALS = 215828.7888 EELEC = -2799941.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 71870.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526931.0562 EKtot = 532885.0993 EPtot = -2059816.1555 BOND = 22101.9849 ANGLE = 58364.2818 DIHED = 77429.1255 1-4 NB = 25634.4710 1-4 EEL = 341098.0859 VDWAALS = 217409.9511 EELEC = -2801854.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 71871.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526934.8391 EKtot = 533851.5886 EPtot = -2060786.4278 BOND = 22091.5100 ANGLE = 58420.6866 DIHED = 77381.8449 1-4 NB = 25583.8101 1-4 EEL = 340870.6736 VDWAALS = 216308.8362 EELEC = -2801443.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 71872.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526932.2053 EKtot = 533431.0771 EPtot = -2060363.2824 BOND = 22141.2891 ANGLE = 58488.6597 DIHED = 77307.9533 1-4 NB = 25511.5626 1-4 EEL = 341088.3434 VDWAALS = 216224.7363 EELEC = -2801125.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 71873.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526933.3197 EKtot = 532802.6563 EPtot = -2059735.9760 BOND = 22080.7804 ANGLE = 58347.6093 DIHED = 77381.7189 1-4 NB = 25638.5347 1-4 EEL = 340904.4250 VDWAALS = 216770.0851 EELEC = -2800859.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 71874.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526928.2072 EKtot = 532660.3780 EPtot = -2059588.5852 BOND = 22205.8032 ANGLE = 58479.6750 DIHED = 77226.7829 1-4 NB = 25767.0884 1-4 EEL = 341365.7585 VDWAALS = 218800.4303 EELEC = -2803434.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 71875.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526933.6626 EKtot = 533113.3378 EPtot = -2060047.0004 BOND = 22053.8278 ANGLE = 58435.1191 DIHED = 77443.7879 1-4 NB = 25787.5054 1-4 EEL = 341154.1664 VDWAALS = 218381.4652 EELEC = -2803302.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 71876.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526932.3664 EKtot = 532708.7155 EPtot = -2059641.0818 BOND = 21812.5644 ANGLE = 58479.0468 DIHED = 77460.0025 1-4 NB = 25748.4032 1-4 EEL = 341280.8597 VDWAALS = 217744.0303 EELEC = -2802165.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 71877.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526931.2636 EKtot = 532114.7805 EPtot = -2059046.0440 BOND = 21995.0953 ANGLE = 58528.1042 DIHED = 77477.1168 1-4 NB = 25587.4158 1-4 EEL = 340951.8526 VDWAALS = 217673.3499 EELEC = -2801258.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 71878.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526934.0892 EKtot = 533382.7396 EPtot = -2060316.8288 BOND = 21807.7493 ANGLE = 58592.0967 DIHED = 77374.9291 1-4 NB = 25778.1311 1-4 EEL = 341242.1694 VDWAALS = 216692.3876 EELEC = -2801804.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 71879.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526928.8372 EKtot = 532629.3326 EPtot = -2059558.1698 BOND = 21931.8024 ANGLE = 58382.8377 DIHED = 77281.3623 1-4 NB = 25760.6705 1-4 EEL = 341557.9492 VDWAALS = 216644.4403 EELEC = -2801117.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 71880.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526934.5266 EKtot = 533056.3910 EPtot = -2059990.9175 BOND = 22272.4820 ANGLE = 58381.8234 DIHED = 77302.0268 1-4 NB = 25600.1476 1-4 EEL = 341333.0269 VDWAALS = 216117.0082 EELEC = -2800997.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 71881.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526930.8658 EKtot = 531931.7904 EPtot = -2058862.6562 BOND = 22054.2179 ANGLE = 58725.3733 DIHED = 77316.5581 1-4 NB = 25677.2948 1-4 EEL = 341043.3386 VDWAALS = 216223.3181 EELEC = -2799902.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 71882.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526928.8896 EKtot = 533767.9665 EPtot = -2060696.8561 BOND = 22072.9907 ANGLE = 58613.6462 DIHED = 77316.7716 1-4 NB = 25747.5634 1-4 EEL = 341233.9128 VDWAALS = 216141.3202 EELEC = -2801823.0610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 71883.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526932.1910 EKtot = 533197.9987 EPtot = -2060130.1897 BOND = 22157.1534 ANGLE = 58448.4192 DIHED = 77186.5504 1-4 NB = 25646.0795 1-4 EEL = 341173.5396 VDWAALS = 216842.3357 EELEC = -2801584.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 71884.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526936.6490 EKtot = 533394.0389 EPtot = -2060330.6879 BOND = 21756.0234 ANGLE = 58164.7071 DIHED = 77299.0757 1-4 NB = 25667.8681 1-4 EEL = 341305.9060 VDWAALS = 217985.7982 EELEC = -2802510.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 71885.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526931.2467 EKtot = 532271.1412 EPtot = -2059202.3880 BOND = 21936.0755 ANGLE = 58578.5623 DIHED = 77212.9957 1-4 NB = 25644.2339 1-4 EEL = 341248.5631 VDWAALS = 217719.3229 EELEC = -2801542.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 71886.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526935.6205 EKtot = 532900.1219 EPtot = -2059835.7423 BOND = 21973.4892 ANGLE = 58054.5798 DIHED = 77255.7080 1-4 NB = 25677.9783 1-4 EEL = 341338.7846 VDWAALS = 218842.7400 EELEC = -2802979.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 71887.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526928.8835 EKtot = 533499.9963 EPtot = -2060428.8798 BOND = 22002.8852 ANGLE = 58183.9364 DIHED = 77329.6956 1-4 NB = 25634.8334 1-4 EEL = 341190.4773 VDWAALS = 216434.2749 EELEC = -2801204.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 71888.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526938.7849 EKtot = 533996.5759 EPtot = -2060935.3608 BOND = 21897.9143 ANGLE = 58512.1536 DIHED = 77185.2400 1-4 NB = 25768.2445 1-4 EEL = 341264.4797 VDWAALS = 218791.6061 EELEC = -2804354.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 71889.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526935.3797 EKtot = 531845.0232 EPtot = -2058780.4029 BOND = 21701.1198 ANGLE = 58788.5544 DIHED = 77222.4220 1-4 NB = 25627.6629 1-4 EEL = 340854.9576 VDWAALS = 216406.0783 EELEC = -2799381.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 71890.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526939.6372 EKtot = 532198.4716 EPtot = -2059138.1087 BOND = 22018.2555 ANGLE = 58228.0090 DIHED = 77300.7331 1-4 NB = 25660.9904 1-4 EEL = 341175.9298 VDWAALS = 217081.1432 EELEC = -2800603.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 71891.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526936.6421 EKtot = 533028.5755 EPtot = -2059965.2176 BOND = 21822.3906 ANGLE = 58612.4165 DIHED = 77308.9581 1-4 NB = 25766.9989 1-4 EEL = 341273.8589 VDWAALS = 217836.3861 EELEC = -2802586.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 71892.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526931.6021 EKtot = 532379.7634 EPtot = -2059311.3655 BOND = 22009.8533 ANGLE = 58745.8252 DIHED = 77368.0176 1-4 NB = 25488.5181 1-4 EEL = 340832.6590 VDWAALS = 217373.7272 EELEC = -2801129.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 71893.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526933.4275 EKtot = 532252.6880 EPtot = -2059186.1155 BOND = 22113.2691 ANGLE = 58743.6529 DIHED = 77370.8791 1-4 NB = 25621.2829 1-4 EEL = 341202.7282 VDWAALS = 217100.0585 EELEC = -2801337.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 71894.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526933.3739 EKtot = 532341.7185 EPtot = -2059275.0925 BOND = 22110.9903 ANGLE = 58639.7518 DIHED = 77164.0437 1-4 NB = 25756.7748 1-4 EEL = 341304.3449 VDWAALS = 216508.0707 EELEC = -2800759.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 71895.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526936.6707 EKtot = 533222.8022 EPtot = -2060159.4729 BOND = 22024.2440 ANGLE = 58319.1929 DIHED = 77241.7506 1-4 NB = 25687.8358 1-4 EEL = 341260.1638 VDWAALS = 218042.3510 EELEC = -2802735.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 71896.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526935.7771 EKtot = 532856.0102 EPtot = -2059791.7873 BOND = 21999.9987 ANGLE = 58221.9379 DIHED = 77259.1631 1-4 NB = 25798.7146 1-4 EEL = 341464.2085 VDWAALS = 217013.0887 EELEC = -2801548.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 71897.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526935.4976 EKtot = 533258.3889 EPtot = -2060193.8865 BOND = 22041.4260 ANGLE = 58771.0242 DIHED = 77207.3026 1-4 NB = 25559.3217 1-4 EEL = 341243.5870 VDWAALS = 216457.0303 EELEC = -2801473.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 71898.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526939.4490 EKtot = 534205.2707 EPtot = -2061144.7196 BOND = 22040.1101 ANGLE = 58221.7100 DIHED = 77334.0759 1-4 NB = 25708.6334 1-4 EEL = 341211.3495 VDWAALS = 217367.6908 EELEC = -2803028.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 71899.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526933.7927 EKtot = 533086.8707 EPtot = -2060020.6634 BOND = 22010.4568 ANGLE = 58740.1338 DIHED = 77324.9533 1-4 NB = 25658.6428 1-4 EEL = 341458.3829 VDWAALS = 217932.5715 EELEC = -2803145.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 71900.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526933.5835 EKtot = 532815.9887 EPtot = -2059749.5722 BOND = 22026.8746 ANGLE = 58620.4954 DIHED = 77363.8864 1-4 NB = 25697.9327 1-4 EEL = 341245.0516 VDWAALS = 217924.8311 EELEC = -2802628.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 71901.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526929.9846 EKtot = 533148.3626 EPtot = -2060078.3473 BOND = 22115.6470 ANGLE = 58571.8856 DIHED = 77265.1080 1-4 NB = 25618.3076 1-4 EEL = 341240.9361 VDWAALS = 217004.8890 EELEC = -2801895.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 71902.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526933.2100 EKtot = 532335.9049 EPtot = -2059269.1149 BOND = 21947.7728 ANGLE = 58416.9353 DIHED = 77309.0117 1-4 NB = 25630.6920 1-4 EEL = 341039.2678 VDWAALS = 217971.2599 EELEC = -2801584.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 71903.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526928.5229 EKtot = 532554.5479 EPtot = -2059483.0707 BOND = 21983.8724 ANGLE = 58559.0750 DIHED = 77467.7135 1-4 NB = 25814.1214 1-4 EEL = 341105.7116 VDWAALS = 216915.5598 EELEC = -2801329.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 71904.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526936.0830 EKtot = 533249.7458 EPtot = -2060185.8288 BOND = 21975.3229 ANGLE = 58408.2560 DIHED = 77305.1031 1-4 NB = 25650.2507 1-4 EEL = 340991.7306 VDWAALS = 217049.9885 EELEC = -2801566.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 71905.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526926.9513 EKtot = 532293.6924 EPtot = -2059220.6437 BOND = 22202.9021 ANGLE = 58873.7173 DIHED = 77442.8580 1-4 NB = 25559.0764 1-4 EEL = 341008.3338 VDWAALS = 218192.6886 EELEC = -2802500.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 71906.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526937.0049 EKtot = 532858.5806 EPtot = -2059795.5855 BOND = 21706.7576 ANGLE = 58567.7480 DIHED = 77414.3894 1-4 NB = 25731.4542 1-4 EEL = 341217.3280 VDWAALS = 218143.8847 EELEC = -2802577.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 71907.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526927.5055 EKtot = 532347.7273 EPtot = -2059275.2328 BOND = 22013.5543 ANGLE = 58303.9435 DIHED = 77260.2687 1-4 NB = 25730.0493 1-4 EEL = 341388.5563 VDWAALS = 218051.3271 EELEC = -2802022.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 71908.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526931.6291 EKtot = 532297.5150 EPtot = -2059229.1441 BOND = 22041.0468 ANGLE = 58627.0860 DIHED = 77394.2564 1-4 NB = 25626.4757 1-4 EEL = 341097.7940 VDWAALS = 217112.6234 EELEC = -2801128.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 71909.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526938.3316 EKtot = 532570.7497 EPtot = -2059509.0813 BOND = 22140.2953 ANGLE = 58590.6639 DIHED = 77329.0360 1-4 NB = 25665.2972 1-4 EEL = 341162.5788 VDWAALS = 218134.2400 EELEC = -2802531.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 71910.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526933.2257 EKtot = 532336.9017 EPtot = -2059270.1274 BOND = 21958.4935 ANGLE = 58460.8827 DIHED = 77374.0800 1-4 NB = 25638.4327 1-4 EEL = 341037.9458 VDWAALS = 218020.1355 EELEC = -2801760.0975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 71911.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526933.3727 EKtot = 533385.0905 EPtot = -2060318.4632 BOND = 22130.0950 ANGLE = 58175.7819 DIHED = 77282.5020 1-4 NB = 25521.4813 1-4 EEL = 341236.2346 VDWAALS = 217310.2405 EELEC = -2801974.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 71912.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526932.5316 EKtot = 532394.7720 EPtot = -2059327.3036 BOND = 22011.7562 ANGLE = 58315.3957 DIHED = 77369.3589 1-4 NB = 25760.2804 1-4 EEL = 341227.1838 VDWAALS = 218400.3182 EELEC = -2802411.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 71913.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526934.5774 EKtot = 533542.1163 EPtot = -2060476.6938 BOND = 21997.8693 ANGLE = 58156.7147 DIHED = 77058.4028 1-4 NB = 25627.6448 1-4 EEL = 341124.2001 VDWAALS = 217466.4847 EELEC = -2801908.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 71914.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526929.7635 EKtot = 532434.3539 EPtot = -2059364.1174 BOND = 21962.8661 ANGLE = 58583.9028 DIHED = 77308.1047 1-4 NB = 25731.0971 1-4 EEL = 341274.2132 VDWAALS = 216142.3562 EELEC = -2800366.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 71915.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526931.1155 EKtot = 533404.6027 EPtot = -2060335.7182 BOND = 21834.6746 ANGLE = 58532.2090 DIHED = 77302.8739 1-4 NB = 25721.3914 1-4 EEL = 341288.2959 VDWAALS = 216592.5527 EELEC = -2801607.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 71916.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526933.5668 EKtot = 533767.4384 EPtot = -2060701.0051 BOND = 21947.6840 ANGLE = 58225.2714 DIHED = 77197.8709 1-4 NB = 25681.7571 1-4 EEL = 341279.2331 VDWAALS = 218130.0962 EELEC = -2803162.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 71917.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526931.7275 EKtot = 532036.2766 EPtot = -2058968.0041 BOND = 21934.6070 ANGLE = 58500.8014 DIHED = 77182.9406 1-4 NB = 25708.4268 1-4 EEL = 341321.1161 VDWAALS = 217697.4861 EELEC = -2801313.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 71918.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526934.1371 EKtot = 532118.1281 EPtot = -2059052.2651 BOND = 21935.6873 ANGLE = 57957.1583 DIHED = 77133.8357 1-4 NB = 25797.2130 1-4 EEL = 341193.9396 VDWAALS = 216840.5247 EELEC = -2799910.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 71919.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526933.1479 EKtot = 532476.2493 EPtot = -2059409.3972 BOND = 21820.8022 ANGLE = 58575.9463 DIHED = 77272.9505 1-4 NB = 25758.4508 1-4 EEL = 341272.8397 VDWAALS = 217627.5965 EELEC = -2801737.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 71920.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526935.1550 EKtot = 532821.6301 EPtot = -2059756.7852 BOND = 21840.3302 ANGLE = 58463.8471 DIHED = 77244.0261 1-4 NB = 25661.0137 1-4 EEL = 341199.7319 VDWAALS = 217850.4015 EELEC = -2802016.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 71921.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526931.9424 EKtot = 532418.4492 EPtot = -2059350.3916 BOND = 22186.9332 ANGLE = 58178.3545 DIHED = 77408.5956 1-4 NB = 25531.0872 1-4 EEL = 340848.4097 VDWAALS = 217940.9273 EELEC = -2801444.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 71922.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526931.8333 EKtot = 532932.4498 EPtot = -2059864.2831 BOND = 22192.8053 ANGLE = 58384.2905 DIHED = 77331.1747 1-4 NB = 25612.4110 1-4 EEL = 341115.1346 VDWAALS = 216394.5717 EELEC = -2800894.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 71923.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526939.0967 EKtot = 532871.7806 EPtot = -2059810.8773 BOND = 21976.6869 ANGLE = 58549.2992 DIHED = 77313.5179 1-4 NB = 25569.2229 1-4 EEL = 341118.8375 VDWAALS = 217819.8682 EELEC = -2802158.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 71924.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526933.4121 EKtot = 533048.3463 EPtot = -2059981.7584 BOND = 21937.2294 ANGLE = 58493.6477 DIHED = 77354.4572 1-4 NB = 25697.5904 1-4 EEL = 341209.3710 VDWAALS = 217840.4498 EELEC = -2802514.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 71925.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526939.9128 EKtot = 533451.5539 EPtot = -2060391.4667 BOND = 22099.2624 ANGLE = 58444.3006 DIHED = 77457.6216 1-4 NB = 25579.8718 1-4 EEL = 341023.4923 VDWAALS = 216442.5962 EELEC = -2801438.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 71926.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526939.4837 EKtot = 532738.6536 EPtot = -2059678.1373 BOND = 22074.9659 ANGLE = 58428.7032 DIHED = 77150.0450 1-4 NB = 25642.0844 1-4 EEL = 341110.3565 VDWAALS = 217515.5504 EELEC = -2801599.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 71927.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526936.6762 EKtot = 533093.6563 EPtot = -2060030.3325 BOND = 22151.2720 ANGLE = 58296.3205 DIHED = 77146.3806 1-4 NB = 25628.8301 1-4 EEL = 341164.3007 VDWAALS = 217580.9187 EELEC = -2801998.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 71928.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526934.0955 EKtot = 533182.4120 EPtot = -2060116.5075 BOND = 22098.4343 ANGLE = 58608.5942 DIHED = 77253.2827 1-4 NB = 25599.2386 1-4 EEL = 340962.5801 VDWAALS = 218038.9447 EELEC = -2802677.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 71929.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526932.9007 EKtot = 532522.3670 EPtot = -2059455.2677 BOND = 22025.2861 ANGLE = 58326.2506 DIHED = 77260.4372 1-4 NB = 25611.5085 1-4 EEL = 340881.4495 VDWAALS = 216934.3248 EELEC = -2800494.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 71930.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526931.8169 EKtot = 532907.5507 EPtot = -2059839.3676 BOND = 21835.3507 ANGLE = 58477.1100 DIHED = 77437.4884 1-4 NB = 25648.2845 1-4 EEL = 341177.0294 VDWAALS = 218210.1685 EELEC = -2802624.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 71931.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526930.3599 EKtot = 532428.6979 EPtot = -2059359.0577 BOND = 21898.5897 ANGLE = 58563.3239 DIHED = 77386.8962 1-4 NB = 25577.5513 1-4 EEL = 341092.5958 VDWAALS = 216841.3413 EELEC = -2800719.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 71932.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526935.7636 EKtot = 533189.7111 EPtot = -2060125.4747 BOND = 21767.6219 ANGLE = 58803.4255 DIHED = 77364.7698 1-4 NB = 25669.7896 1-4 EEL = 341419.3019 VDWAALS = 215319.7779 EELEC = -2800470.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 71933.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526936.1354 EKtot = 533357.2607 EPtot = -2060293.3961 BOND = 21998.1722 ANGLE = 58247.4241 DIHED = 77233.6596 1-4 NB = 25760.9546 1-4 EEL = 341305.7586 VDWAALS = 218500.1480 EELEC = -2803339.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 71934.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526927.8066 EKtot = 532569.8975 EPtot = -2059497.7041 BOND = 22178.0277 ANGLE = 58620.0107 DIHED = 77442.2886 1-4 NB = 25632.3001 1-4 EEL = 341161.8750 VDWAALS = 217749.2098 EELEC = -2802281.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 71935.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526932.4711 EKtot = 533241.2547 EPtot = -2060173.7258 BOND = 22169.0260 ANGLE = 58200.8488 DIHED = 77109.8106 1-4 NB = 25668.9637 1-4 EEL = 341160.3723 VDWAALS = 215806.1675 EELEC = -2800288.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 71936.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526934.2739 EKtot = 532844.7248 EPtot = -2059778.9987 BOND = 21935.2711 ANGLE = 58102.6705 DIHED = 77489.7356 1-4 NB = 25711.2566 1-4 EEL = 341164.9851 VDWAALS = 217730.7177 EELEC = -2801913.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 71937.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526930.7679 EKtot = 533207.4375 EPtot = -2060138.2054 BOND = 22242.0976 ANGLE = 58075.8479 DIHED = 77264.1424 1-4 NB = 25607.3767 1-4 EEL = 341227.9553 VDWAALS = 217083.7978 EELEC = -2801639.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 71938.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526929.2006 EKtot = 533239.4516 EPtot = -2060168.6522 BOND = 21911.9147 ANGLE = 58272.4908 DIHED = 77509.3081 1-4 NB = 25805.5174 1-4 EEL = 341405.4621 VDWAALS = 216636.0235 EELEC = -2801709.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 71939.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526930.4998 EKtot = 532691.5073 EPtot = -2059622.0071 BOND = 21850.0475 ANGLE = 58554.2396 DIHED = 77459.6267 1-4 NB = 25638.2143 1-4 EEL = 341264.1574 VDWAALS = 217232.1895 EELEC = -2801620.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 71940.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526939.8405 EKtot = 533407.1950 EPtot = -2060347.0355 BOND = 22095.0258 ANGLE = 58116.9925 DIHED = 77374.8999 1-4 NB = 25674.2469 1-4 EEL = 341268.1221 VDWAALS = 217055.2092 EELEC = -2801931.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 71941.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526930.6000 EKtot = 532572.9922 EPtot = -2059503.5922 BOND = 22006.2133 ANGLE = 58663.3111 DIHED = 77149.1846 1-4 NB = 25614.7016 1-4 EEL = 341281.6091 VDWAALS = 216912.6687 EELEC = -2801131.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 71942.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526932.5115 EKtot = 533421.8287 EPtot = -2060354.3401 BOND = 21997.7066 ANGLE = 58643.1914 DIHED = 77413.3906 1-4 NB = 25773.1573 1-4 EEL = 341339.8444 VDWAALS = 216850.1673 EELEC = -2802371.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 71943.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526929.7426 EKtot = 532557.2846 EPtot = -2059487.0272 BOND = 22220.8701 ANGLE = 58540.1688 DIHED = 77433.6216 1-4 NB = 25741.0279 1-4 EEL = 341173.9152 VDWAALS = 216218.4485 EELEC = -2800815.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 71944.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526937.1235 EKtot = 532433.9508 EPtot = -2059371.0743 BOND = 22116.4405 ANGLE = 58506.1663 DIHED = 77219.8043 1-4 NB = 25688.4386 1-4 EEL = 341026.2745 VDWAALS = 215964.5027 EELEC = -2799892.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 71945.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526936.5443 EKtot = 533016.8099 EPtot = -2059953.3541 BOND = 21920.5224 ANGLE = 58641.1748 DIHED = 77338.7128 1-4 NB = 25633.8030 1-4 EEL = 341109.1530 VDWAALS = 218531.8400 EELEC = -2803128.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 71946.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526932.9405 EKtot = 532975.0238 EPtot = -2059907.9643 BOND = 21930.0930 ANGLE = 58534.2452 DIHED = 77435.5892 1-4 NB = 25620.7333 1-4 EEL = 341253.7988 VDWAALS = 216349.2735 EELEC = -2801031.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 71947.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526937.1667 EKtot = 532445.2786 EPtot = -2059382.4452 BOND = 22005.4792 ANGLE = 58623.5587 DIHED = 77207.6209 1-4 NB = 25709.7841 1-4 EEL = 341088.1998 VDWAALS = 216355.5064 EELEC = -2800372.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 71948.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526942.3231 EKtot = 533376.7634 EPtot = -2060319.0865 BOND = 21985.1193 ANGLE = 58612.0609 DIHED = 77496.4566 1-4 NB = 25755.9002 1-4 EEL = 341394.2840 VDWAALS = 216199.5275 EELEC = -2801762.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 71949.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526933.0565 EKtot = 532429.8879 EPtot = -2059362.9443 BOND = 22167.5359 ANGLE = 58828.2202 DIHED = 77487.1114 1-4 NB = 25510.5773 1-4 EEL = 341142.9350 VDWAALS = 216277.2520 EELEC = -2800776.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 71950.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526938.1195 EKtot = 532690.0734 EPtot = -2059628.1929 BOND = 21958.2890 ANGLE = 58326.9020 DIHED = 77286.1472 1-4 NB = 25711.4271 1-4 EEL = 341125.4777 VDWAALS = 217239.6567 EELEC = -2801276.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 71951.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526934.0407 EKtot = 532754.3176 EPtot = -2059688.3583 BOND = 22361.0243 ANGLE = 58521.7807 DIHED = 77297.7866 1-4 NB = 25630.6954 1-4 EEL = 340892.6147 VDWAALS = 217392.4286 EELEC = -2801784.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 71952.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526931.1303 EKtot = 532759.0461 EPtot = -2059690.1764 BOND = 22033.3433 ANGLE = 58309.4987 DIHED = 77423.2671 1-4 NB = 25670.0686 1-4 EEL = 341227.0468 VDWAALS = 217148.3889 EELEC = -2801501.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 71953.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526932.2406 EKtot = 532874.0609 EPtot = -2059806.3016 BOND = 22032.0126 ANGLE = 58538.8719 DIHED = 77324.3268 1-4 NB = 25659.1973 1-4 EEL = 340974.3904 VDWAALS = 216776.0216 EELEC = -2801111.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 71954.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526936.6980 EKtot = 532363.1543 EPtot = -2059299.8523 BOND = 21984.1623 ANGLE = 58675.5108 DIHED = 77268.3903 1-4 NB = 25739.6235 1-4 EEL = 341123.4502 VDWAALS = 218187.8459 EELEC = -2802278.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 71955.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526932.5550 EKtot = 532317.6201 EPtot = -2059250.1751 BOND = 21866.0684 ANGLE = 58971.0699 DIHED = 77318.4283 1-4 NB = 25625.5800 1-4 EEL = 341347.7352 VDWAALS = 217666.4057 EELEC = -2802045.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 71956.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526937.6542 EKtot = 533482.3972 EPtot = -2060420.0514 BOND = 22037.2724 ANGLE = 58727.3020 DIHED = 77290.7563 1-4 NB = 25674.1425 1-4 EEL = 341294.2403 VDWAALS = 217126.0220 EELEC = -2802569.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 71957.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526936.2736 EKtot = 533294.6159 EPtot = -2060230.8895 BOND = 22240.3650 ANGLE = 58765.2935 DIHED = 77551.2834 1-4 NB = 25652.4456 1-4 EEL = 341340.8242 VDWAALS = 217122.1021 EELEC = -2802903.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 71958.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526938.8620 EKtot = 531841.4911 EPtot = -2058780.3531 BOND = 22174.4356 ANGLE = 58523.4002 DIHED = 77675.2502 1-4 NB = 25663.1761 1-4 EEL = 340990.7807 VDWAALS = 218208.4567 EELEC = -2802015.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 71959.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526941.8558 EKtot = 532608.8462 EPtot = -2059550.7021 BOND = 22258.7838 ANGLE = 58134.0781 DIHED = 77266.0620 1-4 NB = 25630.4596 1-4 EEL = 341185.3251 VDWAALS = 216860.8677 EELEC = -2800886.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 71960.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526934.7628 EKtot = 532099.6868 EPtot = -2059034.4496 BOND = 22184.3072 ANGLE = 58749.2025 DIHED = 77366.7483 1-4 NB = 25751.1985 1-4 EEL = 341284.0598 VDWAALS = 217721.0181 EELEC = -2802090.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 71961.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526937.1620 EKtot = 532881.8796 EPtot = -2059819.0416 BOND = 21985.3630 ANGLE = 58618.0092 DIHED = 77321.5341 1-4 NB = 25639.2184 1-4 EEL = 341352.8899 VDWAALS = 217620.7172 EELEC = -2802356.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 71962.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526926.0012 EKtot = 533097.3599 EPtot = -2060023.3611 BOND = 22321.0035 ANGLE = 58681.6837 DIHED = 77276.2622 1-4 NB = 25675.7002 1-4 EEL = 341129.5347 VDWAALS = 217196.5945 EELEC = -2802304.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 71963.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526924.9444 EKtot = 532271.0795 EPtot = -2059196.0239 BOND = 22228.8771 ANGLE = 58769.0326 DIHED = 77379.9909 1-4 NB = 25542.7641 1-4 EEL = 341148.8942 VDWAALS = 216964.9626 EELEC = -2801230.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 71964.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526938.6926 EKtot = 533483.6133 EPtot = -2060422.3059 BOND = 22024.3871 ANGLE = 58743.2134 DIHED = 77342.8623 1-4 NB = 25560.5492 1-4 EEL = 340900.5413 VDWAALS = 216963.4567 EELEC = -2801957.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 71965.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526925.5527 EKtot = 533092.9686 EPtot = -2060018.5213 BOND = 22100.5026 ANGLE = 58656.7556 DIHED = 77505.6762 1-4 NB = 25594.5867 1-4 EEL = 341041.8312 VDWAALS = 218573.1801 EELEC = -2803491.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 71966.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526926.8564 EKtot = 532565.9613 EPtot = -2059492.8178 BOND = 22060.5860 ANGLE = 59043.5239 DIHED = 77541.6150 1-4 NB = 25540.5884 1-4 EEL = 341199.8788 VDWAALS = 216401.7688 EELEC = -2801280.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 71967.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526931.4313 EKtot = 532505.2917 EPtot = -2059436.7230 BOND = 22137.7326 ANGLE = 58883.4094 DIHED = 77439.6394 1-4 NB = 25768.7594 1-4 EEL = 341356.9258 VDWAALS = 217026.9527 EELEC = -2802050.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 71968.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526933.1398 EKtot = 532972.2840 EPtot = -2059905.4238 BOND = 22151.9789 ANGLE = 58601.4701 DIHED = 77274.0134 1-4 NB = 25737.9650 1-4 EEL = 341490.9021 VDWAALS = 217709.0621 EELEC = -2802870.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 71969.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526940.6204 EKtot = 533069.2050 EPtot = -2060009.8255 BOND = 22115.7789 ANGLE = 58595.0073 DIHED = 77395.1182 1-4 NB = 25652.2808 1-4 EEL = 341355.2061 VDWAALS = 217142.0033 EELEC = -2802265.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 71970.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526930.9027 EKtot = 532806.6627 EPtot = -2059737.5653 BOND = 22059.7484 ANGLE = 58552.9877 DIHED = 77342.3249 1-4 NB = 25725.5153 1-4 EEL = 341401.9938 VDWAALS = 216429.7186 EELEC = -2801249.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 71971.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526937.4808 EKtot = 533258.1410 EPtot = -2060195.6218 BOND = 22042.4638 ANGLE = 58653.5710 DIHED = 77366.3667 1-4 NB = 25640.8320 1-4 EEL = 341192.5190 VDWAALS = 217481.9780 EELEC = -2802573.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 71972.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526929.7581 EKtot = 532935.3578 EPtot = -2059865.1159 BOND = 22319.9794 ANGLE = 58500.3741 DIHED = 77319.6541 1-4 NB = 25677.2731 1-4 EEL = 341210.7712 VDWAALS = 216120.5555 EELEC = -2801013.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 71973.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526933.3312 EKtot = 533103.5939 EPtot = -2060036.9251 BOND = 22096.0321 ANGLE = 58947.5681 DIHED = 77500.6375 1-4 NB = 25707.1806 1-4 EEL = 341206.1947 VDWAALS = 217254.2366 EELEC = -2802748.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 71974.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526934.4861 EKtot = 532377.6549 EPtot = -2059312.1409 BOND = 22083.9947 ANGLE = 58714.5094 DIHED = 77350.9236 1-4 NB = 25622.8622 1-4 EEL = 340787.3425 VDWAALS = 217570.4327 EELEC = -2801442.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 71975.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526934.9191 EKtot = 532768.1767 EPtot = -2059703.0958 BOND = 22175.1885 ANGLE = 58869.5454 DIHED = 77386.2821 1-4 NB = 25601.5831 1-4 EEL = 341160.1251 VDWAALS = 217460.5457 EELEC = -2802356.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 71976.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526939.2231 EKtot = 533767.8577 EPtot = -2060707.0808 BOND = 22186.4956 ANGLE = 58605.6154 DIHED = 77410.0102 1-4 NB = 25711.0049 1-4 EEL = 341410.6664 VDWAALS = 217993.4677 EELEC = -2804024.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 71977.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526938.9783 EKtot = 532370.2226 EPtot = -2059309.2009 BOND = 22049.8289 ANGLE = 58630.5529 DIHED = 77525.0973 1-4 NB = 25737.6609 1-4 EEL = 341146.8119 VDWAALS = 216793.0211 EELEC = -2801192.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 71978.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526935.2810 EKtot = 532631.2019 EPtot = -2059566.4829 BOND = 22188.6709 ANGLE = 59031.3631 DIHED = 77488.1014 1-4 NB = 25639.9617 1-4 EEL = 341030.8472 VDWAALS = 217997.7291 EELEC = -2802943.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 71979.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526931.2917 EKtot = 532806.9479 EPtot = -2059738.2397 BOND = 22187.4019 ANGLE = 58512.5603 DIHED = 77499.7616 1-4 NB = 25643.1991 1-4 EEL = 340971.2177 VDWAALS = 217016.2928 EELEC = -2801568.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 71980.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526936.9457 EKtot = 533337.5624 EPtot = -2060274.5081 BOND = 22048.3088 ANGLE = 58667.7598 DIHED = 77469.6517 1-4 NB = 25641.8670 1-4 EEL = 340953.6609 VDWAALS = 216771.3737 EELEC = -2801827.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 71981.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526933.6968 EKtot = 532430.0498 EPtot = -2059363.7466 BOND = 22213.6515 ANGLE = 58583.0668 DIHED = 77324.7227 1-4 NB = 25646.4031 1-4 EEL = 341254.1614 VDWAALS = 217550.8952 EELEC = -2801936.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 71982.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526925.7820 EKtot = 533152.5361 EPtot = -2060078.3181 BOND = 21877.6042 ANGLE = 58726.7457 DIHED = 77228.5533 1-4 NB = 25675.3627 1-4 EEL = 341204.6399 VDWAALS = 217301.2204 EELEC = -2802092.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 71983.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526936.2744 EKtot = 533101.0167 EPtot = -2060037.2911 BOND = 22209.1082 ANGLE = 58239.2518 DIHED = 77300.7448 1-4 NB = 25647.7225 1-4 EEL = 341280.6480 VDWAALS = 216390.8614 EELEC = -2801105.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 71984.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526937.0015 EKtot = 532527.5867 EPtot = -2059464.5882 BOND = 22093.1529 ANGLE = 58243.7033 DIHED = 77358.5905 1-4 NB = 25694.3979 1-4 EEL = 341304.4870 VDWAALS = 216147.0627 EELEC = -2800305.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 71985.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526937.2268 EKtot = 532869.3773 EPtot = -2059806.6041 BOND = 22067.4256 ANGLE = 58261.5254 DIHED = 77187.3275 1-4 NB = 25752.7047 1-4 EEL = 341387.2534 VDWAALS = 216239.5904 EELEC = -2800702.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 71986.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526937.6362 EKtot = 533596.8563 EPtot = -2060534.4925 BOND = 22176.3853 ANGLE = 58852.6212 DIHED = 77294.6805 1-4 NB = 25632.7123 1-4 EEL = 341301.2513 VDWAALS = 217432.6554 EELEC = -2803224.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 71987.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526942.8524 EKtot = 532682.4915 EPtot = -2059625.3439 BOND = 22078.3448 ANGLE = 58562.0862 DIHED = 77253.2433 1-4 NB = 25665.2759 1-4 EEL = 341295.4567 VDWAALS = 216252.5656 EELEC = -2800732.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 71988.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526932.5189 EKtot = 533132.6866 EPtot = -2060065.2055 BOND = 22310.1823 ANGLE = 58536.2001 DIHED = 77341.7450 1-4 NB = 25644.1527 1-4 EEL = 341315.8414 VDWAALS = 216714.7705 EELEC = -2801928.0975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 71989.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526931.3854 EKtot = 532743.4617 EPtot = -2059674.8471 BOND = 22045.6621 ANGLE = 58756.6312 DIHED = 77509.9772 1-4 NB = 25705.4291 1-4 EEL = 341485.5450 VDWAALS = 217354.6299 EELEC = -2802532.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 71990.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526935.1556 EKtot = 533604.2202 EPtot = -2060539.3758 BOND = 22076.1381 ANGLE = 58631.8898 DIHED = 77311.8855 1-4 NB = 25760.7665 1-4 EEL = 341169.8421 VDWAALS = 217283.4229 EELEC = -2802773.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 71991.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526941.2799 EKtot = 533095.1845 EPtot = -2060036.4645 BOND = 22127.5576 ANGLE = 58708.7511 DIHED = 77555.6644 1-4 NB = 25518.4542 1-4 EEL = 340802.8643 VDWAALS = 217060.8837 EELEC = -2801810.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 71992.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526934.2900 EKtot = 533048.1896 EPtot = -2059982.4796 BOND = 22050.4938 ANGLE = 58310.9723 DIHED = 77465.5636 1-4 NB = 25748.8961 1-4 EEL = 341310.5216 VDWAALS = 217950.4013 EELEC = -2802819.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 71993.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526934.5636 EKtot = 532652.0578 EPtot = -2059586.6213 BOND = 22132.2098 ANGLE = 58722.6414 DIHED = 77280.1353 1-4 NB = 25713.0312 1-4 EEL = 341273.4313 VDWAALS = 216560.3635 EELEC = -2801268.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 71994.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526938.1709 EKtot = 533756.7782 EPtot = -2060694.9491 BOND = 22088.7151 ANGLE = 58217.9606 DIHED = 77398.6368 1-4 NB = 25733.7808 1-4 EEL = 341439.0720 VDWAALS = 216149.6487 EELEC = -2801722.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 71995.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526936.1251 EKtot = 532658.5217 EPtot = -2059594.6467 BOND = 22075.1010 ANGLE = 58426.1135 DIHED = 77149.4867 1-4 NB = 25660.1691 1-4 EEL = 341304.7885 VDWAALS = 216294.6396 EELEC = -2800504.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 71996.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526941.8008 EKtot = 532953.1650 EPtot = -2059894.9658 BOND = 22015.2599 ANGLE = 58443.5729 DIHED = 77402.0114 1-4 NB = 25619.5078 1-4 EEL = 341548.3440 VDWAALS = 216757.3820 EELEC = -2801681.0437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 71997.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526930.7389 EKtot = 532476.3384 EPtot = -2059407.0774 BOND = 22061.3534 ANGLE = 58633.4105 DIHED = 77320.5905 1-4 NB = 25771.7086 1-4 EEL = 341163.6666 VDWAALS = 217163.1894 EELEC = -2801520.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 71998.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526935.2990 EKtot = 532847.9201 EPtot = -2059783.2191 BOND = 22008.3672 ANGLE = 58753.9072 DIHED = 77259.1051 1-4 NB = 25552.9018 1-4 EEL = 341196.9239 VDWAALS = 217044.0639 EELEC = -2801598.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 71999.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526933.3478 EKtot = 533251.5347 EPtot = -2060184.8826 BOND = 21833.8487 ANGLE = 58622.0822 DIHED = 77390.2625 1-4 NB = 25690.3377 1-4 EEL = 341333.3058 VDWAALS = 217436.9911 EELEC = -2802491.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 72000.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526931.4550 EKtot = 532799.8808 EPtot = -2059731.3358 BOND = 22128.1741 ANGLE = 58613.8182 DIHED = 77366.4247 1-4 NB = 25682.6427 1-4 EEL = 341450.5155 VDWAALS = 216602.3648 EELEC = -2801575.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 72001.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526933.8918 EKtot = 532738.4062 EPtot = -2059672.2980 BOND = 21739.0411 ANGLE = 59004.6028 DIHED = 77371.7096 1-4 NB = 25582.3106 1-4 EEL = 341221.4053 VDWAALS = 217119.4539 EELEC = -2801710.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 72002.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526930.2339 EKtot = 532525.9313 EPtot = -2059456.1652 BOND = 21886.6573 ANGLE = 58853.4031 DIHED = 77443.2847 1-4 NB = 25736.6765 1-4 EEL = 341615.3311 VDWAALS = 218047.8647 EELEC = -2803039.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 72003.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526930.7924 EKtot = 531977.1303 EPtot = -2058907.9227 BOND = 21903.4179 ANGLE = 58770.3035 DIHED = 77398.1841 1-4 NB = 25819.8665 1-4 EEL = 341337.1643 VDWAALS = 217166.3214 EELEC = -2801303.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 72004.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526930.0784 EKtot = 532678.0300 EPtot = -2059608.1084 BOND = 22387.7488 ANGLE = 58369.3188 DIHED = 77223.3094 1-4 NB = 25577.2992 1-4 EEL = 341199.1600 VDWAALS = 217292.1694 EELEC = -2801657.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 72005.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526929.0304 EKtot = 532584.5273 EPtot = -2059513.5577 BOND = 22085.5593 ANGLE = 58671.5111 DIHED = 77198.4096 1-4 NB = 25637.6508 1-4 EEL = 341090.9306 VDWAALS = 217401.4516 EELEC = -2801599.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 72006.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526923.2236 EKtot = 532400.6128 EPtot = -2059323.8363 BOND = 22028.0127 ANGLE = 58991.6330 DIHED = 77412.1467 1-4 NB = 25605.9112 1-4 EEL = 341366.9826 VDWAALS = 216758.4301 EELEC = -2801486.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 72007.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526929.8125 EKtot = 532843.0044 EPtot = -2059772.8169 BOND = 22042.9808 ANGLE = 58513.5788 DIHED = 77394.4492 1-4 NB = 25598.9492 1-4 EEL = 341160.9860 VDWAALS = 216913.1900 EELEC = -2801396.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 72008.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526926.7229 EKtot = 532977.1099 EPtot = -2059903.8328 BOND = 22296.8488 ANGLE = 58538.6623 DIHED = 77348.4539 1-4 NB = 25734.8366 1-4 EEL = 341460.4339 VDWAALS = 217518.2413 EELEC = -2802801.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 72009.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526930.7013 EKtot = 532852.4738 EPtot = -2059783.1751 BOND = 22017.9644 ANGLE = 58493.3596 DIHED = 77238.4724 1-4 NB = 25658.7001 1-4 EEL = 341452.6196 VDWAALS = 218397.7337 EELEC = -2803042.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 72010.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526929.3106 EKtot = 532267.9299 EPtot = -2059197.2405 BOND = 22175.1396 ANGLE = 58687.3677 DIHED = 77252.7339 1-4 NB = 25653.8747 1-4 EEL = 341446.2229 VDWAALS = 217045.0251 EELEC = -2801457.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 72011.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526934.6411 EKtot = 532733.8389 EPtot = -2059668.4800 BOND = 22053.7871 ANGLE = 58480.7531 DIHED = 77369.1934 1-4 NB = 25622.7771 1-4 EEL = 341118.4196 VDWAALS = 217354.3233 EELEC = -2801667.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 72012.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526932.5558 EKtot = 532730.2016 EPtot = -2059662.7574 BOND = 22118.7346 ANGLE = 58495.8318 DIHED = 77439.4471 1-4 NB = 25597.0941 1-4 EEL = 341295.5672 VDWAALS = 216697.7496 EELEC = -2801307.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 72013.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526930.9523 EKtot = 533486.7980 EPtot = -2060417.7503 BOND = 22035.5263 ANGLE = 58606.2687 DIHED = 77186.6274 1-4 NB = 25665.0219 1-4 EEL = 341355.4271 VDWAALS = 217489.4833 EELEC = -2802756.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 72014.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526934.9395 EKtot = 533081.7026 EPtot = -2060016.6421 BOND = 21802.3210 ANGLE = 58476.4724 DIHED = 77403.9441 1-4 NB = 25732.5973 1-4 EEL = 341579.5747 VDWAALS = 216490.2599 EELEC = -2801501.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 72015.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526932.3049 EKtot = 532771.4398 EPtot = -2059703.7447 BOND = 22164.8198 ANGLE = 58766.7879 DIHED = 77206.7120 1-4 NB = 25554.3172 1-4 EEL = 341126.9062 VDWAALS = 217135.4849 EELEC = -2801658.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 72016.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526926.2026 EKtot = 532373.3311 EPtot = -2059299.5337 BOND = 22078.0990 ANGLE = 58655.5560 DIHED = 77475.1856 1-4 NB = 25631.5671 1-4 EEL = 341234.0199 VDWAALS = 216964.5779 EELEC = -2801338.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 72017.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526929.8735 EKtot = 533636.1950 EPtot = -2060566.0685 BOND = 22090.7171 ANGLE = 58689.6831 DIHED = 77414.7607 1-4 NB = 25540.6552 1-4 EEL = 341246.6591 VDWAALS = 216350.9875 EELEC = -2801899.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 72018.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526932.7563 EKtot = 533225.2789 EPtot = -2060158.0352 BOND = 21943.8045 ANGLE = 58502.5921 DIHED = 77283.9331 1-4 NB = 25555.3053 1-4 EEL = 341036.6453 VDWAALS = 217078.9370 EELEC = -2801559.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 72019.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526935.1041 EKtot = 532637.3514 EPtot = -2059572.4556 BOND = 21962.3864 ANGLE = 58265.9041 DIHED = 77256.9807 1-4 NB = 25569.6080 1-4 EEL = 341283.7095 VDWAALS = 216613.1046 EELEC = -2800524.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 72020.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526934.8606 EKtot = 532843.5433 EPtot = -2059778.4038 BOND = 22064.0552 ANGLE = 58352.7034 DIHED = 77468.6265 1-4 NB = 25692.0608 1-4 EEL = 341259.0561 VDWAALS = 218581.7178 EELEC = -2803196.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 72021.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526931.6450 EKtot = 532989.1020 EPtot = -2059920.7471 BOND = 22221.9080 ANGLE = 58632.4004 DIHED = 77276.6214 1-4 NB = 25445.4879 1-4 EEL = 340957.5551 VDWAALS = 216750.4057 EELEC = -2801205.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 72022.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526930.5465 EKtot = 532845.2145 EPtot = -2059775.7610 BOND = 22060.7355 ANGLE = 58369.7960 DIHED = 77483.9598 1-4 NB = 25603.1146 1-4 EEL = 341190.5671 VDWAALS = 217187.3078 EELEC = -2801671.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 72023.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526935.0457 EKtot = 532482.5026 EPtot = -2059417.5483 BOND = 22044.1494 ANGLE = 58481.0857 DIHED = 77257.1064 1-4 NB = 25573.7028 1-4 EEL = 341066.7432 VDWAALS = 217130.4460 EELEC = -2800970.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 72024.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526930.8482 EKtot = 533100.7980 EPtot = -2060031.6462 BOND = 21988.4118 ANGLE = 58604.8277 DIHED = 77394.3513 1-4 NB = 25746.8901 1-4 EEL = 341336.7865 VDWAALS = 217255.0927 EELEC = -2802358.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 72025.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526930.3332 EKtot = 532737.0050 EPtot = -2059667.3382 BOND = 22071.0716 ANGLE = 58332.7994 DIHED = 77341.9825 1-4 NB = 25658.8484 1-4 EEL = 340874.1317 VDWAALS = 218199.8639 EELEC = -2802146.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 72026.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526925.7949 EKtot = 533299.3832 EPtot = -2060225.1781 BOND = 21893.7605 ANGLE = 58571.4513 DIHED = 77265.9755 1-4 NB = 25733.7705 1-4 EEL = 341466.4881 VDWAALS = 218668.5829 EELEC = -2803825.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 72027.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526933.9553 EKtot = 532975.3490 EPtot = -2059909.3043 BOND = 21993.2106 ANGLE = 58614.6746 DIHED = 77328.2299 1-4 NB = 25606.5042 1-4 EEL = 341293.0533 VDWAALS = 217013.4569 EELEC = -2801758.4338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 72028.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526938.4289 EKtot = 532919.8596 EPtot = -2059858.2885 BOND = 21954.2200 ANGLE = 58132.5052 DIHED = 77175.3480 1-4 NB = 25741.9246 1-4 EEL = 341300.8389 VDWAALS = 215927.6123 EELEC = -2800090.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 72029.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526933.0034 EKtot = 533321.6445 EPtot = -2060254.6479 BOND = 22112.9234 ANGLE = 58359.2739 DIHED = 77223.4636 1-4 NB = 25579.3960 1-4 EEL = 341180.2481 VDWAALS = 217684.3562 EELEC = -2802394.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 72030.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526927.2948 EKtot = 532938.5297 EPtot = -2059865.8245 BOND = 22103.5129 ANGLE = 58632.2401 DIHED = 77377.3812 1-4 NB = 25595.6019 1-4 EEL = 341261.0734 VDWAALS = 216937.8448 EELEC = -2801773.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 72031.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526929.1456 EKtot = 532974.8636 EPtot = -2059904.0092 BOND = 22134.0750 ANGLE = 58337.4567 DIHED = 77402.8761 1-4 NB = 25662.5261 1-4 EEL = 341239.5034 VDWAALS = 217798.7381 EELEC = -2802479.1846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 72032.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526931.4941 EKtot = 532553.8457 EPtot = -2059485.3398 BOND = 22097.7530 ANGLE = 58257.4704 DIHED = 77186.4688 1-4 NB = 25723.4153 1-4 EEL = 341359.9161 VDWAALS = 217715.8495 EELEC = -2801826.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 72033.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526930.5101 EKtot = 533486.1566 EPtot = -2060416.6666 BOND = 22086.8871 ANGLE = 58519.9378 DIHED = 77330.9529 1-4 NB = 25707.6704 1-4 EEL = 341182.4776 VDWAALS = 216051.1410 EELEC = -2801295.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 72034.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526931.2116 EKtot = 532670.6317 EPtot = -2059601.8433 BOND = 22212.0224 ANGLE = 58762.5940 DIHED = 77419.5338 1-4 NB = 25610.4379 1-4 EEL = 341086.8808 VDWAALS = 216365.1952 EELEC = -2801058.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 72035.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526939.0812 EKtot = 533567.2210 EPtot = -2060506.3022 BOND = 22135.3460 ANGLE = 58535.6022 DIHED = 77220.3854 1-4 NB = 25758.4973 1-4 EEL = 341512.8932 VDWAALS = 216429.7572 EELEC = -2802098.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 72036.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526928.3167 EKtot = 532259.1026 EPtot = -2059187.4193 BOND = 22203.3600 ANGLE = 58939.9530 DIHED = 77295.0792 1-4 NB = 25654.1431 1-4 EEL = 341251.9342 VDWAALS = 216950.6498 EELEC = -2801482.5386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 72037.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526934.4215 EKtot = 532988.1594 EPtot = -2059922.5810 BOND = 21950.0026 ANGLE = 58891.6247 DIHED = 77362.2212 1-4 NB = 25606.2414 1-4 EEL = 341559.1753 VDWAALS = 216504.1183 EELEC = -2801795.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 72038.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526934.2833 EKtot = 532927.6884 EPtot = -2059861.9717 BOND = 21987.0916 ANGLE = 58900.8717 DIHED = 77322.9484 1-4 NB = 25660.0498 1-4 EEL = 341190.2690 VDWAALS = 218142.2472 EELEC = -2803065.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 72039.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526926.9308 EKtot = 533011.5964 EPtot = -2059938.5272 BOND = 22168.5262 ANGLE = 58808.1812 DIHED = 77054.9918 1-4 NB = 25716.4161 1-4 EEL = 341011.7904 VDWAALS = 218344.6418 EELEC = -2803043.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 72040.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526931.6194 EKtot = 532691.0685 EPtot = -2059622.6879 BOND = 22228.8042 ANGLE = 58926.6476 DIHED = 77306.5616 1-4 NB = 25697.1104 1-4 EEL = 341310.6099 VDWAALS = 216991.4836 EELEC = -2802083.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 72041.000 TEMP(K) = 349.33 PRESS = 0.0 Etot = -1526936.1909 EKtot = 534375.2286 EPtot = -2061311.4195 BOND = 22051.6103 ANGLE = 58611.7459 DIHED = 77397.5156 1-4 NB = 25648.5582 1-4 EEL = 341322.3728 VDWAALS = 217948.4735 EELEC = -2804291.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 72042.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526932.2067 EKtot = 533456.7374 EPtot = -2060388.9441 BOND = 22142.8186 ANGLE = 58711.9198 DIHED = 77393.9925 1-4 NB = 25647.2977 1-4 EEL = 341226.2804 VDWAALS = 217807.7118 EELEC = -2803318.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 72043.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526931.7402 EKtot = 533253.2807 EPtot = -2060185.0208 BOND = 22257.8009 ANGLE = 58468.3721 DIHED = 77407.2007 1-4 NB = 25560.1928 1-4 EEL = 341202.9071 VDWAALS = 217388.8175 EELEC = -2802470.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 72044.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526930.7708 EKtot = 533451.9967 EPtot = -2060382.7676 BOND = 21846.0142 ANGLE = 58765.9343 DIHED = 77406.1591 1-4 NB = 25752.8517 1-4 EEL = 341155.6387 VDWAALS = 217362.8316 EELEC = -2802672.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 72045.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526931.9756 EKtot = 533675.2060 EPtot = -2060607.1816 BOND = 22274.2462 ANGLE = 58802.0053 DIHED = 77443.0450 1-4 NB = 25699.4155 1-4 EEL = 341398.1562 VDWAALS = 217642.9485 EELEC = -2803866.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 72046.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526932.8216 EKtot = 533216.5458 EPtot = -2060149.3673 BOND = 22356.4183 ANGLE = 58698.0985 DIHED = 77219.1842 1-4 NB = 25635.9028 1-4 EEL = 341156.9833 VDWAALS = 217136.9348 EELEC = -2802352.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 72047.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526929.3163 EKtot = 532636.1428 EPtot = -2059565.4591 BOND = 21930.9385 ANGLE = 58862.7357 DIHED = 77469.1027 1-4 NB = 25707.1380 1-4 EEL = 341184.6045 VDWAALS = 218294.0106 EELEC = -2803013.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 72048.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526925.2273 EKtot = 533200.1068 EPtot = -2060125.3341 BOND = 22211.5600 ANGLE = 58672.3374 DIHED = 77293.9802 1-4 NB = 25580.5516 1-4 EEL = 341043.6628 VDWAALS = 218197.9391 EELEC = -2803125.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 72049.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526929.8385 EKtot = 532692.0250 EPtot = -2059621.8634 BOND = 21940.2319 ANGLE = 58768.6923 DIHED = 77440.7333 1-4 NB = 25661.4295 1-4 EEL = 341445.5266 VDWAALS = 217503.8702 EELEC = -2802382.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 72050.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526931.7859 EKtot = 532796.2020 EPtot = -2059727.9879 BOND = 22028.0737 ANGLE = 58418.9756 DIHED = 77366.2457 1-4 NB = 25671.0046 1-4 EEL = 341230.2526 VDWAALS = 217369.3930 EELEC = -2801811.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 72051.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526926.1600 EKtot = 532489.6206 EPtot = -2059415.7806 BOND = 22192.3359 ANGLE = 59010.1079 DIHED = 77374.2836 1-4 NB = 25715.3966 1-4 EEL = 341076.4088 VDWAALS = 217097.3276 EELEC = -2801881.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 72052.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526924.6345 EKtot = 533168.7552 EPtot = -2060093.3897 BOND = 22025.9987 ANGLE = 58618.7280 DIHED = 77546.1524 1-4 NB = 25789.4457 1-4 EEL = 341386.3584 VDWAALS = 217075.5963 EELEC = -2802535.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 72053.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526924.6090 EKtot = 533366.6201 EPtot = -2060291.2291 BOND = 22203.7047 ANGLE = 58599.8196 DIHED = 77328.1589 1-4 NB = 25577.1092 1-4 EEL = 341179.9842 VDWAALS = 218648.1240 EELEC = -2803828.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 72054.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526929.7945 EKtot = 533206.2183 EPtot = -2060136.0128 BOND = 22108.8648 ANGLE = 58666.1012 DIHED = 77377.4227 1-4 NB = 25678.2857 1-4 EEL = 341147.7324 VDWAALS = 216733.5517 EELEC = -2801847.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 72055.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526927.6726 EKtot = 532783.5968 EPtot = -2059711.2693 BOND = 22101.7913 ANGLE = 58558.3344 DIHED = 77291.2328 1-4 NB = 25714.8132 1-4 EEL = 341284.3676 VDWAALS = 217215.4138 EELEC = -2801877.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 72056.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526935.5504 EKtot = 532809.8882 EPtot = -2059745.4387 BOND = 22029.4076 ANGLE = 58502.2285 DIHED = 77420.6594 1-4 NB = 25682.2674 1-4 EEL = 341233.6483 VDWAALS = 217178.2236 EELEC = -2801791.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 72057.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526933.4284 EKtot = 532774.6549 EPtot = -2059708.0833 BOND = 21947.7961 ANGLE = 58514.0909 DIHED = 77506.2293 1-4 NB = 25756.9052 1-4 EEL = 340828.9362 VDWAALS = 218026.8928 EELEC = -2802288.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 72058.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526929.6181 EKtot = 533781.4174 EPtot = -2060711.0355 BOND = 22057.8674 ANGLE = 58899.5318 DIHED = 77414.3590 1-4 NB = 25547.7880 1-4 EEL = 340844.4290 VDWAALS = 217457.7198 EELEC = -2802932.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 72059.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526930.2428 EKtot = 533585.1012 EPtot = -2060515.3439 BOND = 21757.1905 ANGLE = 58578.4058 DIHED = 77374.0350 1-4 NB = 25600.0912 1-4 EEL = 341377.2772 VDWAALS = 216559.7885 EELEC = -2801762.1322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 72060.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526920.4352 EKtot = 532170.0451 EPtot = -2059090.4803 BOND = 22178.1739 ANGLE = 58543.0544 DIHED = 77447.3478 1-4 NB = 25694.3617 1-4 EEL = 341079.6042 VDWAALS = 217894.0230 EELEC = -2801927.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 72061.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526934.0332 EKtot = 532885.9500 EPtot = -2059819.9832 BOND = 21965.5206 ANGLE = 58204.6241 DIHED = 77405.4955 1-4 NB = 25649.4278 1-4 EEL = 340907.9162 VDWAALS = 217256.1256 EELEC = -2801209.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 72062.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526923.3678 EKtot = 532651.3820 EPtot = -2059574.7498 BOND = 22164.5319 ANGLE = 58685.0990 DIHED = 77345.2987 1-4 NB = 25586.0644 1-4 EEL = 341114.1793 VDWAALS = 217266.2856 EELEC = -2801736.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 72063.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526935.2752 EKtot = 533727.4171 EPtot = -2060662.6923 BOND = 21932.6023 ANGLE = 58341.7983 DIHED = 77389.4027 1-4 NB = 25849.6991 1-4 EEL = 341036.7711 VDWAALS = 217136.8800 EELEC = -2802349.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 72064.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526929.7617 EKtot = 532491.0093 EPtot = -2059420.7710 BOND = 22080.7053 ANGLE = 58772.9731 DIHED = 77229.3852 1-4 NB = 25603.6937 1-4 EEL = 341207.0747 VDWAALS = 215726.9069 EELEC = -2800041.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 72065.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526936.3551 EKtot = 533340.6952 EPtot = -2060277.0503 BOND = 22203.6430 ANGLE = 58549.4194 DIHED = 77375.9643 1-4 NB = 25635.9857 1-4 EEL = 341009.4518 VDWAALS = 217950.7481 EELEC = -2803002.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 72066.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526934.6604 EKtot = 533298.6367 EPtot = -2060233.2971 BOND = 21953.6201 ANGLE = 58658.3807 DIHED = 77204.9430 1-4 NB = 25714.7120 1-4 EEL = 341467.8281 VDWAALS = 217135.8986 EELEC = -2802368.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 72067.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526929.8440 EKtot = 532666.9016 EPtot = -2059596.7456 BOND = 21923.8788 ANGLE = 58736.5483 DIHED = 77330.4201 1-4 NB = 25552.4385 1-4 EEL = 341261.7299 VDWAALS = 216193.7679 EELEC = -2800595.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 72068.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526932.7782 EKtot = 533610.5825 EPtot = -2060543.3606 BOND = 22064.2894 ANGLE = 58637.8143 DIHED = 77268.9295 1-4 NB = 25665.0948 1-4 EEL = 341194.2692 VDWAALS = 217298.2700 EELEC = -2802672.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 72069.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526925.8190 EKtot = 532182.1134 EPtot = -2059107.9324 BOND = 22034.3732 ANGLE = 58427.5082 DIHED = 77127.1924 1-4 NB = 25629.2142 1-4 EEL = 341386.6875 VDWAALS = 218711.6169 EELEC = -2802424.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 72070.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526928.2706 EKtot = 533371.3592 EPtot = -2060299.6298 BOND = 22398.1302 ANGLE = 58382.5992 DIHED = 77234.5519 1-4 NB = 25427.7861 1-4 EEL = 341102.1835 VDWAALS = 216827.9288 EELEC = -2801672.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 72071.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526925.0046 EKtot = 533414.8237 EPtot = -2060339.8283 BOND = 22021.1350 ANGLE = 58570.7946 DIHED = 77254.7704 1-4 NB = 25746.6220 1-4 EEL = 341363.5636 VDWAALS = 217803.2283 EELEC = -2803099.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 72072.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526925.6733 EKtot = 532765.9708 EPtot = -2059691.6441 BOND = 22032.3218 ANGLE = 58415.5650 DIHED = 77268.3378 1-4 NB = 25668.9279 1-4 EEL = 341244.8153 VDWAALS = 217159.8998 EELEC = -2801481.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 72073.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526931.3325 EKtot = 532981.7740 EPtot = -2059913.1065 BOND = 22095.4619 ANGLE = 58475.0916 DIHED = 77298.0395 1-4 NB = 25734.3135 1-4 EEL = 341192.6958 VDWAALS = 218035.8614 EELEC = -2802744.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 72074.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526931.8587 EKtot = 533297.7908 EPtot = -2060229.6495 BOND = 22190.9793 ANGLE = 58453.3748 DIHED = 77339.2607 1-4 NB = 25488.7004 1-4 EEL = 341103.8223 VDWAALS = 217360.4555 EELEC = -2802166.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 72075.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526927.3435 EKtot = 533022.3577 EPtot = -2059949.7012 BOND = 22105.9364 ANGLE = 58525.2847 DIHED = 77267.6667 1-4 NB = 25792.5878 1-4 EEL = 341120.2850 VDWAALS = 217360.1022 EELEC = -2802121.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 72076.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526933.0417 EKtot = 532322.2605 EPtot = -2059255.3022 BOND = 22178.8766 ANGLE = 58890.1922 DIHED = 77342.6750 1-4 NB = 25570.6150 1-4 EEL = 340723.8083 VDWAALS = 217681.7557 EELEC = -2801643.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 72077.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526935.7233 EKtot = 533522.5297 EPtot = -2060458.2530 BOND = 22063.9465 ANGLE = 58453.7156 DIHED = 77310.6382 1-4 NB = 25489.7400 1-4 EEL = 341018.2775 VDWAALS = 217095.9752 EELEC = -2801890.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 72078.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526926.3713 EKtot = 532203.2557 EPtot = -2059129.6269 BOND = 21921.8045 ANGLE = 58795.2255 DIHED = 77239.5243 1-4 NB = 25792.3469 1-4 EEL = 341379.5040 VDWAALS = 216626.5114 EELEC = -2800884.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 72079.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526929.2842 EKtot = 533077.7898 EPtot = -2060007.0740 BOND = 22098.0685 ANGLE = 58412.7730 DIHED = 77479.1882 1-4 NB = 25715.3713 1-4 EEL = 341291.0303 VDWAALS = 218051.0586 EELEC = -2803054.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 72080.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526934.4972 EKtot = 533588.2360 EPtot = -2060522.7332 BOND = 22138.3685 ANGLE = 58313.8094 DIHED = 77376.7111 1-4 NB = 25804.2400 1-4 EEL = 341358.5013 VDWAALS = 216737.5588 EELEC = -2802251.9223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 72081.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526935.5117 EKtot = 533254.3173 EPtot = -2060189.8290 BOND = 22001.7266 ANGLE = 58683.3823 DIHED = 77350.6097 1-4 NB = 25700.2285 1-4 EEL = 341059.5210 VDWAALS = 216907.3650 EELEC = -2801892.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 72082.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526935.9450 EKtot = 533170.8291 EPtot = -2060106.7741 BOND = 22013.7836 ANGLE = 58557.6926 DIHED = 77203.8567 1-4 NB = 25761.9734 1-4 EEL = 341490.0024 VDWAALS = 217712.1219 EELEC = -2802846.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 72083.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526934.4618 EKtot = 532812.9427 EPtot = -2059747.4045 BOND = 21921.6496 ANGLE = 58752.1162 DIHED = 77345.6346 1-4 NB = 25647.4660 1-4 EEL = 341209.5875 VDWAALS = 217829.8590 EELEC = -2802453.7174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 72084.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526932.2687 EKtot = 532887.0531 EPtot = -2059819.3218 BOND = 22166.4990 ANGLE = 58701.8753 DIHED = 77382.8680 1-4 NB = 25756.7435 1-4 EEL = 341334.5134 VDWAALS = 218783.8490 EELEC = -2803945.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 72085.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526933.7550 EKtot = 532337.8611 EPtot = -2059271.6161 BOND = 22224.1774 ANGLE = 58745.3676 DIHED = 77383.7001 1-4 NB = 25625.0069 1-4 EEL = 341380.2955 VDWAALS = 218226.6461 EELEC = -2802856.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 72086.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526932.2436 EKtot = 532948.3764 EPtot = -2059880.6201 BOND = 22279.9184 ANGLE = 58589.7170 DIHED = 77270.8639 1-4 NB = 25677.9976 1-4 EEL = 341244.1372 VDWAALS = 217011.5255 EELEC = -2801954.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 72087.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526929.9974 EKtot = 533056.4572 EPtot = -2059986.4545 BOND = 21943.0226 ANGLE = 58786.4578 DIHED = 77290.4703 1-4 NB = 25721.5731 1-4 EEL = 341803.7554 VDWAALS = 217222.4148 EELEC = -2802754.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 72088.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526934.0750 EKtot = 532934.9279 EPtot = -2059869.0029 BOND = 21945.6691 ANGLE = 58972.8033 DIHED = 77504.3544 1-4 NB = 25617.3316 1-4 EEL = 341051.8979 VDWAALS = 215997.0177 EELEC = -2800958.0770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 72089.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526933.4832 EKtot = 532786.4381 EPtot = -2059719.9214 BOND = 22108.0963 ANGLE = 58619.1908 DIHED = 77431.4441 1-4 NB = 25715.6089 1-4 EEL = 341374.6640 VDWAALS = 216138.0089 EELEC = -2801106.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 72090.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526932.9105 EKtot = 532868.2094 EPtot = -2059801.1199 BOND = 22271.7898 ANGLE = 58581.4021 DIHED = 77406.7253 1-4 NB = 25598.1079 1-4 EEL = 341197.9902 VDWAALS = 217477.7793 EELEC = -2802334.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 72091.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526935.9017 EKtot = 533336.5417 EPtot = -2060272.4434 BOND = 22091.5078 ANGLE = 58494.8488 DIHED = 77342.9050 1-4 NB = 25673.9277 1-4 EEL = 341391.6301 VDWAALS = 218428.5114 EELEC = -2803695.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 72092.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526936.0992 EKtot = 533199.5618 EPtot = -2060135.6610 BOND = 21952.5892 ANGLE = 58863.3594 DIHED = 77483.0517 1-4 NB = 25600.6892 1-4 EEL = 341168.3514 VDWAALS = 218088.7760 EELEC = -2803292.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 72093.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526933.6245 EKtot = 532407.1039 EPtot = -2059340.7283 BOND = 21982.3184 ANGLE = 58517.6237 DIHED = 77403.8601 1-4 NB = 25754.8177 1-4 EEL = 341433.8934 VDWAALS = 216726.4295 EELEC = -2801159.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 72094.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526933.3400 EKtot = 533632.8215 EPtot = -2060566.1615 BOND = 21981.4067 ANGLE = 58620.9764 DIHED = 77485.8712 1-4 NB = 25524.6974 1-4 EEL = 341108.7758 VDWAALS = 216876.4043 EELEC = -2802164.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 72095.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526932.1890 EKtot = 532588.7333 EPtot = -2059520.9223 BOND = 22187.6880 ANGLE = 58753.5816 DIHED = 77396.7353 1-4 NB = 25652.1832 1-4 EEL = 341444.6580 VDWAALS = 217458.5246 EELEC = -2802414.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 72096.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526929.8327 EKtot = 532772.6216 EPtot = -2059702.4542 BOND = 22381.1964 ANGLE = 58474.1028 DIHED = 77531.7245 1-4 NB = 25737.0399 1-4 EEL = 341243.5256 VDWAALS = 217348.1116 EELEC = -2802418.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 72097.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526929.6639 EKtot = 533343.4268 EPtot = -2060273.0907 BOND = 22313.7068 ANGLE = 58669.9042 DIHED = 77178.4728 1-4 NB = 25565.4099 1-4 EEL = 340959.2835 VDWAALS = 216942.2939 EELEC = -2801902.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 72098.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526927.6378 EKtot = 532718.1676 EPtot = -2059645.8054 BOND = 21970.8460 ANGLE = 58737.6440 DIHED = 77306.4097 1-4 NB = 25732.0573 1-4 EEL = 340959.0441 VDWAALS = 217562.1819 EELEC = -2801913.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 72099.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526931.5425 EKtot = 533154.4933 EPtot = -2060086.0358 BOND = 21912.1202 ANGLE = 58728.6287 DIHED = 77170.9172 1-4 NB = 25804.4489 1-4 EEL = 341170.7093 VDWAALS = 217568.1410 EELEC = -2802441.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 72100.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526926.4077 EKtot = 532323.7986 EPtot = -2059250.2064 BOND = 22218.7995 ANGLE = 58506.8937 DIHED = 77339.0122 1-4 NB = 25653.9775 1-4 EEL = 341590.3226 VDWAALS = 216914.9311 EELEC = -2801474.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 72100.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526935.9406 EKtot = 532921.5836 EPtot = -2059857.5242 BOND = 22078.0371 ANGLE = 58583.5631 DIHED = 77350.1664 1-4 NB = 25661.4397 1-4 EEL = 341181.2100 VDWAALS = 217277.3757 EELEC = -2801989.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 72100.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 5.0358 EKtot = 451.0799 EPtot = 452.2047 BOND = 132.6596 ANGLE = 205.3112 DIHED = 103.3593 1-4 NB = 75.1038 1-4 EEL = 176.7078 VDWAALS = 720.3626 EELEC = 924.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.7147 Ewald error estimate: 0.1904E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11718.32 25.55 | Nonbond 31998.69 69.78 | Bond 11.77 0.03 | Angle 96.27 0.21 | Dihedral 390.11 0.85 | Shake 853.81 1.86 | RunMD 790.07 1.72 | Other 0.65 0.00 | ------------------------------ | Total 45859.71 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4367.84 9.52 | Build List 1483.18 3.23 | --------------------------------- | Total 5851.02 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16442.96 35.85 | Exclude Masked 445.05 0.97 | Other 1474.80 3.22 | --------------------------------- | Total 18362.82 40.04 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 523.69 1.14 | Grid Charges 547.24 1.19 | Scalar Sum 1976.85 4.31 | Gradient Sum 818.06 1.78 | FFT 3683.02 8.03 | --------------------------------- | Total 7548.86 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.15 0.48 | Image Reassign 15.69 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.61 0.51 | Master Setup CPU time: 5.86 seconds | Master NonSetup CPU time: 47782.71 seconds | Master Total CPU time: 47788.58 seconds 13.27 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47899 seconds | Master Total wall time: 47906 seconds 13.31 hours