------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/21/2009 at 17:42:32 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod66.out | INPCRD: 116_1XCK_apo_temp350_prod65.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod66.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod66.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 = 83600.000 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) = 83601.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526655.5704 EKtot = 532908.5904 EPtot = -2059564.1608 BOND = 21982.4161 ANGLE = 58365.8349 DIHED = 77183.4844 1-4 NB = 25664.3676 1-4 EEL = 341232.5319 VDWAALS = 216673.2534 EELEC = -2800666.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 83602.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526653.3891 EKtot = 532892.7865 EPtot = -2059546.1757 BOND = 21875.4350 ANGLE = 58275.5030 DIHED = 77249.6493 1-4 NB = 25787.2472 1-4 EEL = 341168.0641 VDWAALS = 215760.1439 EELEC = -2799662.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 83603.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526648.6703 EKtot = 533305.8004 EPtot = -2059954.4707 BOND = 21989.5264 ANGLE = 58516.9237 DIHED = 77316.8189 1-4 NB = 25573.3063 1-4 EEL = 340636.1305 VDWAALS = 217524.2966 EELEC = -2801511.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 83604.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526644.3983 EKtot = 532780.9257 EPtot = -2059425.3240 BOND = 22256.9373 ANGLE = 58765.8591 DIHED = 77230.7842 1-4 NB = 25594.6099 1-4 EEL = 340812.8795 VDWAALS = 216899.0959 EELEC = -2800985.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 83605.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526650.8436 EKtot = 533534.1896 EPtot = -2060185.0332 BOND = 22143.4620 ANGLE = 58684.8294 DIHED = 77268.0043 1-4 NB = 25673.6693 1-4 EEL = 340885.7023 VDWAALS = 217969.4439 EELEC = -2802810.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 83606.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526648.9266 EKtot = 533508.7887 EPtot = -2060157.7153 BOND = 22242.2561 ANGLE = 58928.0807 DIHED = 77124.6362 1-4 NB = 25642.9214 1-4 EEL = 340940.9311 VDWAALS = 217095.9570 EELEC = -2802132.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 83607.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526652.5359 EKtot = 533027.4520 EPtot = -2059679.9879 BOND = 22309.7645 ANGLE = 58258.0042 DIHED = 77521.2524 1-4 NB = 25608.1554 1-4 EEL = 341132.0719 VDWAALS = 217523.1874 EELEC = -2802032.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 83608.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526652.3948 EKtot = 533239.6530 EPtot = -2059892.0478 BOND = 22182.1656 ANGLE = 58421.4910 DIHED = 77398.8280 1-4 NB = 25599.7304 1-4 EEL = 340615.1647 VDWAALS = 218262.5180 EELEC = -2802371.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 83609.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526645.4588 EKtot = 533481.1899 EPtot = -2060126.6487 BOND = 22146.5928 ANGLE = 58704.4528 DIHED = 77402.7881 1-4 NB = 25602.4162 1-4 EEL = 340728.7064 VDWAALS = 217552.0436 EELEC = -2802263.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 83610.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526650.2406 EKtot = 532876.3487 EPtot = -2059526.5893 BOND = 21973.0977 ANGLE = 58798.5086 DIHED = 77298.2482 1-4 NB = 25778.0937 1-4 EEL = 341460.7311 VDWAALS = 216841.4282 EELEC = -2801676.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 83611.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526653.0030 EKtot = 533508.2980 EPtot = -2060161.3011 BOND = 22185.3054 ANGLE = 58466.1630 DIHED = 77285.5197 1-4 NB = 25537.4891 1-4 EEL = 341173.3955 VDWAALS = 217072.6380 EELEC = -2801881.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 83612.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526645.5872 EKtot = 533442.8890 EPtot = -2060088.4762 BOND = 22263.2237 ANGLE = 58670.5968 DIHED = 77236.3583 1-4 NB = 25550.9766 1-4 EEL = 341191.1033 VDWAALS = 216837.3524 EELEC = -2801838.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 83613.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526649.9442 EKtot = 532832.6918 EPtot = -2059482.6360 BOND = 22167.3271 ANGLE = 58730.8160 DIHED = 77488.4840 1-4 NB = 25659.0729 1-4 EEL = 341013.0473 VDWAALS = 216619.9583 EELEC = -2801161.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 83614.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526646.1786 EKtot = 532417.0799 EPtot = -2059063.2584 BOND = 22250.1579 ANGLE = 58657.4223 DIHED = 77483.9911 1-4 NB = 25684.3954 1-4 EEL = 341081.3437 VDWAALS = 218666.5708 EELEC = -2802887.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 83615.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526652.0434 EKtot = 533248.3328 EPtot = -2059900.3762 BOND = 21918.4772 ANGLE = 58234.5485 DIHED = 77375.8214 1-4 NB = 25756.7638 1-4 EEL = 341290.8477 VDWAALS = 217928.6740 EELEC = -2802405.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 83616.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526648.4592 EKtot = 533065.5286 EPtot = -2059713.9878 BOND = 22021.9234 ANGLE = 58462.7977 DIHED = 77424.0121 1-4 NB = 25672.2027 1-4 EEL = 341066.2372 VDWAALS = 218185.0282 EELEC = -2802546.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 83617.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526645.8229 EKtot = 533666.4670 EPtot = -2060312.2899 BOND = 22251.5483 ANGLE = 58327.2143 DIHED = 77206.8618 1-4 NB = 25672.6657 1-4 EEL = 341191.3615 VDWAALS = 217776.1124 EELEC = -2802738.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 83618.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526645.7071 EKtot = 532723.0724 EPtot = -2059368.7795 BOND = 22152.0031 ANGLE = 58824.9478 DIHED = 77177.6981 1-4 NB = 25626.1854 1-4 EEL = 341045.7493 VDWAALS = 216780.7889 EELEC = -2800976.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 83619.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526650.9308 EKtot = 533047.9029 EPtot = -2059698.8337 BOND = 22177.3699 ANGLE = 58332.8217 DIHED = 77358.0603 1-4 NB = 25545.2583 1-4 EEL = 341156.7202 VDWAALS = 216431.9068 EELEC = -2800700.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 83620.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526646.2299 EKtot = 533095.9896 EPtot = -2059742.2195 BOND = 22107.6964 ANGLE = 58425.2003 DIHED = 77360.2502 1-4 NB = 25742.7457 1-4 EEL = 341155.2518 VDWAALS = 218045.6866 EELEC = -2802579.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 83621.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526651.7819 EKtot = 533791.5001 EPtot = -2060443.2821 BOND = 21869.0314 ANGLE = 58770.3963 DIHED = 77334.6463 1-4 NB = 25555.9506 1-4 EEL = 340825.3668 VDWAALS = 217225.5601 EELEC = -2802024.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 83622.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526650.6922 EKtot = 533279.0216 EPtot = -2059929.7138 BOND = 22127.5080 ANGLE = 58467.9716 DIHED = 77344.0537 1-4 NB = 25739.7381 1-4 EEL = 341416.0158 VDWAALS = 216693.0632 EELEC = -2801718.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 83623.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526651.5730 EKtot = 533208.6949 EPtot = -2059860.2678 BOND = 22168.0118 ANGLE = 58497.5903 DIHED = 77259.3666 1-4 NB = 25665.0028 1-4 EEL = 341279.3616 VDWAALS = 218963.5771 EELEC = -2803693.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 83624.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526651.4864 EKtot = 532888.1467 EPtot = -2059539.6331 BOND = 22096.0284 ANGLE = 58373.4228 DIHED = 77263.7773 1-4 NB = 25726.6956 1-4 EEL = 341154.5801 VDWAALS = 216729.5993 EELEC = -2800883.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 83625.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526647.0800 EKtot = 533294.7922 EPtot = -2059941.8722 BOND = 21980.7024 ANGLE = 58514.2279 DIHED = 77434.6240 1-4 NB = 25631.2782 1-4 EEL = 341172.2070 VDWAALS = 216568.5876 EELEC = -2801243.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 83626.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526645.5530 EKtot = 532752.4292 EPtot = -2059397.9823 BOND = 22175.5024 ANGLE = 58325.6746 DIHED = 77329.1844 1-4 NB = 25653.9065 1-4 EEL = 341360.5084 VDWAALS = 218217.9964 EELEC = -2802460.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 83627.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526643.2106 EKtot = 532542.2006 EPtot = -2059185.4112 BOND = 22318.9562 ANGLE = 57997.1661 DIHED = 77256.0568 1-4 NB = 25663.6525 1-4 EEL = 341377.0787 VDWAALS = 217134.8146 EELEC = -2800933.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 83628.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526649.9987 EKtot = 533071.3212 EPtot = -2059721.3199 BOND = 21926.6809 ANGLE = 58712.1902 DIHED = 77278.4728 1-4 NB = 25687.7817 1-4 EEL = 340980.2281 VDWAALS = 216314.6557 EELEC = -2800621.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 83629.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526646.2380 EKtot = 532479.8640 EPtot = -2059126.1021 BOND = 21998.1294 ANGLE = 58314.5933 DIHED = 77311.9400 1-4 NB = 25834.4956 1-4 EEL = 341442.5592 VDWAALS = 216953.8968 EELEC = -2800981.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 83630.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526642.5965 EKtot = 533030.1082 EPtot = -2059672.7047 BOND = 21928.5728 ANGLE = 58504.9113 DIHED = 77402.7896 1-4 NB = 25584.7357 1-4 EEL = 341336.2343 VDWAALS = 216722.0158 EELEC = -2801151.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 83631.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526644.2410 EKtot = 533880.9446 EPtot = -2060525.1856 BOND = 22148.2103 ANGLE = 58173.6969 DIHED = 77391.8691 1-4 NB = 25576.4339 1-4 EEL = 340767.5900 VDWAALS = 216886.1038 EELEC = -2801469.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 83632.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526640.6643 EKtot = 532933.0736 EPtot = -2059573.7380 BOND = 22084.4262 ANGLE = 58407.6473 DIHED = 77493.8349 1-4 NB = 25786.4176 1-4 EEL = 341130.2022 VDWAALS = 215401.0005 EELEC = -2799877.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 83633.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526642.9795 EKtot = 533044.1175 EPtot = -2059687.0970 BOND = 22072.7105 ANGLE = 58433.2361 DIHED = 77339.1971 1-4 NB = 25736.7809 1-4 EEL = 341376.8570 VDWAALS = 217886.6715 EELEC = -2802532.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 83634.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526645.0904 EKtot = 532714.2536 EPtot = -2059359.3440 BOND = 22391.2558 ANGLE = 58227.1059 DIHED = 77353.9789 1-4 NB = 25661.5154 1-4 EEL = 341048.4092 VDWAALS = 216695.4776 EELEC = -2800737.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 83635.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526644.7170 EKtot = 532620.8402 EPtot = -2059265.5571 BOND = 22175.0610 ANGLE = 58386.2000 DIHED = 77286.7769 1-4 NB = 25681.6373 1-4 EEL = 340994.3273 VDWAALS = 217479.4241 EELEC = -2801268.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 83636.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526644.7466 EKtot = 533007.2721 EPtot = -2059652.0187 BOND = 22091.7473 ANGLE = 58572.0153 DIHED = 77364.1095 1-4 NB = 25513.5330 1-4 EEL = 341006.7673 VDWAALS = 217438.0799 EELEC = -2801638.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 83637.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526643.7788 EKtot = 533644.0363 EPtot = -2060287.8151 BOND = 21970.2354 ANGLE = 58666.6621 DIHED = 77315.0615 1-4 NB = 25802.5520 1-4 EEL = 341260.8820 VDWAALS = 216902.9892 EELEC = -2802206.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 83638.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526651.4962 EKtot = 532830.9994 EPtot = -2059482.4956 BOND = 22073.6804 ANGLE = 58315.2239 DIHED = 77350.2526 1-4 NB = 25629.5956 1-4 EEL = 341225.5605 VDWAALS = 218268.8103 EELEC = -2802345.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 83639.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526645.4946 EKtot = 533277.1104 EPtot = -2059922.6050 BOND = 22257.0793 ANGLE = 58585.5099 DIHED = 77494.1414 1-4 NB = 25638.7333 1-4 EEL = 341043.8225 VDWAALS = 216826.2628 EELEC = -2801768.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 83640.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526648.6343 EKtot = 533250.8591 EPtot = -2059899.4934 BOND = 22256.6187 ANGLE = 58194.2454 DIHED = 77378.1933 1-4 NB = 25709.3475 1-4 EEL = 341380.3055 VDWAALS = 217744.2302 EELEC = -2802562.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 83641.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1526646.4057 EKtot = 534282.6020 EPtot = -2060929.0076 BOND = 22200.7842 ANGLE = 58697.1612 DIHED = 77309.4744 1-4 NB = 25709.0063 1-4 EEL = 341137.7548 VDWAALS = 216631.0580 EELEC = -2802614.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 83642.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526645.9773 EKtot = 532916.4069 EPtot = -2059562.3842 BOND = 22091.4441 ANGLE = 58534.5823 DIHED = 77345.8015 1-4 NB = 25769.7996 1-4 EEL = 341178.3703 VDWAALS = 216583.3980 EELEC = -2801065.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 83643.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526644.0005 EKtot = 531780.9642 EPtot = -2058424.9647 BOND = 22220.9738 ANGLE = 58985.7809 DIHED = 77507.8212 1-4 NB = 25649.3245 1-4 EEL = 340852.7024 VDWAALS = 216679.7664 EELEC = -2800321.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 83644.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526647.8403 EKtot = 533183.0068 EPtot = -2059830.8471 BOND = 22234.8759 ANGLE = 58728.3188 DIHED = 77317.0944 1-4 NB = 25621.7279 1-4 EEL = 341336.2174 VDWAALS = 217504.8586 EELEC = -2802573.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 83645.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526648.5395 EKtot = 532600.4123 EPtot = -2059248.9518 BOND = 22199.6625 ANGLE = 58879.4301 DIHED = 77164.8916 1-4 NB = 25648.6198 1-4 EEL = 340862.3718 VDWAALS = 217673.0975 EELEC = -2801677.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 83646.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526655.1865 EKtot = 533621.4001 EPtot = -2060276.5866 BOND = 21908.1187 ANGLE = 58906.6111 DIHED = 77315.2475 1-4 NB = 25597.8016 1-4 EEL = 340959.3804 VDWAALS = 217731.0068 EELEC = -2802694.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 83647.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526647.8887 EKtot = 532668.5781 EPtot = -2059316.4668 BOND = 22141.4471 ANGLE = 58893.0759 DIHED = 77729.9546 1-4 NB = 25636.6601 1-4 EEL = 340994.4714 VDWAALS = 216494.8438 EELEC = -2801206.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 83648.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526649.1762 EKtot = 532664.9192 EPtot = -2059314.0954 BOND = 22118.5641 ANGLE = 58713.1889 DIHED = 77430.7333 1-4 NB = 25671.3944 1-4 EEL = 341003.5090 VDWAALS = 216437.9629 EELEC = -2800689.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 83649.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526645.0641 EKtot = 532780.4728 EPtot = -2059425.5368 BOND = 22061.5356 ANGLE = 58700.0243 DIHED = 77533.8535 1-4 NB = 25757.4939 1-4 EEL = 340929.6596 VDWAALS = 217152.4196 EELEC = -2801560.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 83650.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526645.4730 EKtot = 532519.1292 EPtot = -2059164.6022 BOND = 21998.5380 ANGLE = 58834.7720 DIHED = 77520.7233 1-4 NB = 25702.5832 1-4 EEL = 341004.9031 VDWAALS = 216059.9066 EELEC = -2800286.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 83651.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526648.6130 EKtot = 533443.6274 EPtot = -2060092.2405 BOND = 22129.1782 ANGLE = 58523.8812 DIHED = 77493.8034 1-4 NB = 25665.6373 1-4 EEL = 340705.3174 VDWAALS = 217413.7994 EELEC = -2802023.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 83652.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526646.2144 EKtot = 533112.3969 EPtot = -2059758.6112 BOND = 22216.8590 ANGLE = 58595.1769 DIHED = 77316.4061 1-4 NB = 25607.1424 1-4 EEL = 340872.8545 VDWAALS = 218462.7783 EELEC = -2802829.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 83653.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526648.0963 EKtot = 532807.5240 EPtot = -2059455.6203 BOND = 22147.5086 ANGLE = 58271.4704 DIHED = 77268.4323 1-4 NB = 25761.6242 1-4 EEL = 341380.3704 VDWAALS = 218705.1615 EELEC = -2802990.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 83654.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526647.1600 EKtot = 533338.8218 EPtot = -2059985.9818 BOND = 22044.3705 ANGLE = 58628.0151 DIHED = 77324.8320 1-4 NB = 25600.2650 1-4 EEL = 341175.7958 VDWAALS = 217411.7694 EELEC = -2802171.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 83655.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526643.5201 EKtot = 532871.2577 EPtot = -2059514.7779 BOND = 22149.0447 ANGLE = 58752.8191 DIHED = 77387.3046 1-4 NB = 25728.3893 1-4 EEL = 341338.8856 VDWAALS = 216362.8439 EELEC = -2801234.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 83656.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526646.2772 EKtot = 533628.5010 EPtot = -2060274.7782 BOND = 22158.4059 ANGLE = 58485.1757 DIHED = 77342.0470 1-4 NB = 25655.4851 1-4 EEL = 341032.2324 VDWAALS = 216887.0276 EELEC = -2801835.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 83657.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526646.9479 EKtot = 532314.1513 EPtot = -2058961.0992 BOND = 22059.7908 ANGLE = 58735.5688 DIHED = 77360.3887 1-4 NB = 25768.3526 1-4 EEL = 341369.7996 VDWAALS = 216985.3053 EELEC = -2801240.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 83658.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526649.7066 EKtot = 534046.0952 EPtot = -2060695.8018 BOND = 22149.0601 ANGLE = 58359.9672 DIHED = 77165.3577 1-4 NB = 25674.4402 1-4 EEL = 341104.0446 VDWAALS = 216500.7697 EELEC = -2801649.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 83659.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526649.7831 EKtot = 532999.3441 EPtot = -2059649.1272 BOND = 21928.4684 ANGLE = 58504.0897 DIHED = 77318.8204 1-4 NB = 25810.8611 1-4 EEL = 341331.3673 VDWAALS = 217287.9811 EELEC = -2801830.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 83660.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526653.9377 EKtot = 532780.3531 EPtot = -2059434.2908 BOND = 21959.8901 ANGLE = 58590.1011 DIHED = 77383.1806 1-4 NB = 25553.9184 1-4 EEL = 340873.2300 VDWAALS = 216398.9616 EELEC = -2800193.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 83661.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526644.4208 EKtot = 533371.8990 EPtot = -2060016.3199 BOND = 21952.7560 ANGLE = 58513.8408 DIHED = 77287.4466 1-4 NB = 25624.9453 1-4 EEL = 341139.2290 VDWAALS = 217730.1227 EELEC = -2802264.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 83662.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526644.2120 EKtot = 532942.1855 EPtot = -2059586.3975 BOND = 21958.7172 ANGLE = 58487.0080 DIHED = 77225.5554 1-4 NB = 25612.5748 1-4 EEL = 340946.2319 VDWAALS = 216562.9751 EELEC = -2800379.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 83663.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526642.0813 EKtot = 532980.8598 EPtot = -2059622.9411 BOND = 21919.7817 ANGLE = 58647.6437 DIHED = 77531.8672 1-4 NB = 25701.1939 1-4 EEL = 341318.4691 VDWAALS = 216636.7742 EELEC = -2801378.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 83664.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526642.1431 EKtot = 533127.3905 EPtot = -2059769.5336 BOND = 22054.3896 ANGLE = 58687.7931 DIHED = 77304.6709 1-4 NB = 25790.2738 1-4 EEL = 341289.3792 VDWAALS = 216017.3970 EELEC = -2800913.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 83665.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526648.1880 EKtot = 532879.1832 EPtot = -2059527.3711 BOND = 21999.8670 ANGLE = 58519.5577 DIHED = 77290.7506 1-4 NB = 25631.4330 1-4 EEL = 341138.6775 VDWAALS = 216534.8134 EELEC = -2800642.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 83666.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526641.9228 EKtot = 533127.8876 EPtot = -2059769.8104 BOND = 22048.6118 ANGLE = 58418.5086 DIHED = 77308.4264 1-4 NB = 25875.3601 1-4 EEL = 341424.2588 VDWAALS = 216300.0071 EELEC = -2801144.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 83667.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526647.1027 EKtot = 532441.0358 EPtot = -2059088.1385 BOND = 22193.1711 ANGLE = 58370.8562 DIHED = 77438.9833 1-4 NB = 25673.2877 1-4 EEL = 341112.1026 VDWAALS = 217557.8722 EELEC = -2801434.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 83668.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526649.3093 EKtot = 532725.9461 EPtot = -2059375.2554 BOND = 22122.7323 ANGLE = 58110.3827 DIHED = 77348.6379 1-4 NB = 25550.2385 1-4 EEL = 340973.9139 VDWAALS = 217741.1570 EELEC = -2801222.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 83669.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526649.1406 EKtot = 533316.7581 EPtot = -2059965.8987 BOND = 21906.7524 ANGLE = 58437.3233 DIHED = 77229.6219 1-4 NB = 25722.8802 1-4 EEL = 341100.2737 VDWAALS = 217007.8090 EELEC = -2801370.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 83670.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526646.0049 EKtot = 533001.1909 EPtot = -2059647.1958 BOND = 22004.9679 ANGLE = 58672.1131 DIHED = 77301.1900 1-4 NB = 25632.0808 1-4 EEL = 340944.3669 VDWAALS = 216949.7947 EELEC = -2801151.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 83671.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526642.4697 EKtot = 532669.5159 EPtot = -2059311.9856 BOND = 22006.6095 ANGLE = 58415.0434 DIHED = 77219.4903 1-4 NB = 25624.6129 1-4 EEL = 341035.1182 VDWAALS = 217737.1058 EELEC = -2801349.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 83672.000 TEMP(K) = 347.52 PRESS = 0.0 Etot = -1526636.2750 EKtot = 531608.6705 EPtot = -2058244.9455 BOND = 22089.3984 ANGLE = 58447.0266 DIHED = 77501.2323 1-4 NB = 25578.4591 1-4 EEL = 340820.9942 VDWAALS = 217301.5963 EELEC = -2799983.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 83673.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526641.6722 EKtot = 532539.7970 EPtot = -2059181.4692 BOND = 22103.2892 ANGLE = 58361.6717 DIHED = 77200.7373 1-4 NB = 25651.4385 1-4 EEL = 341012.7115 VDWAALS = 217353.0599 EELEC = -2800864.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 83674.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526647.5545 EKtot = 533258.5699 EPtot = -2059906.1244 BOND = 21784.8901 ANGLE = 58368.0599 DIHED = 77327.9338 1-4 NB = 25666.6990 1-4 EEL = 341296.4517 VDWAALS = 217472.9593 EELEC = -2801823.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 83675.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526646.4068 EKtot = 532242.4510 EPtot = -2058888.8578 BOND = 22067.9395 ANGLE = 58556.8248 DIHED = 77531.1528 1-4 NB = 25538.0863 1-4 EEL = 340820.9311 VDWAALS = 216302.4763 EELEC = -2799706.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 83676.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526642.4521 EKtot = 532321.2172 EPtot = -2058963.6693 BOND = 22229.5441 ANGLE = 58514.6327 DIHED = 77398.6885 1-4 NB = 25584.6471 1-4 EEL = 340989.5698 VDWAALS = 217564.2503 EELEC = -2801245.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 83677.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526647.4111 EKtot = 532609.4822 EPtot = -2059256.8933 BOND = 22203.5573 ANGLE = 58390.8002 DIHED = 77213.1987 1-4 NB = 25642.4330 1-4 EEL = 341247.5344 VDWAALS = 216537.8346 EELEC = -2800492.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 83678.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526642.0292 EKtot = 532468.7946 EPtot = -2059110.8238 BOND = 21864.2419 ANGLE = 58639.3669 DIHED = 77274.9943 1-4 NB = 25618.7639 1-4 EEL = 340911.8852 VDWAALS = 216656.6535 EELEC = -2800076.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 83679.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526647.9488 EKtot = 532593.0953 EPtot = -2059241.0441 BOND = 21795.8657 ANGLE = 58398.5095 DIHED = 77377.8845 1-4 NB = 25778.1307 1-4 EEL = 341294.6170 VDWAALS = 216489.6014 EELEC = -2800375.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 83680.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526643.0917 EKtot = 532595.8405 EPtot = -2059238.9322 BOND = 22125.7754 ANGLE = 58567.1461 DIHED = 77335.7471 1-4 NB = 25667.2931 1-4 EEL = 341082.6222 VDWAALS = 217695.3458 EELEC = -2801712.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 83681.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526645.6295 EKtot = 532186.6479 EPtot = -2058832.2773 BOND = 22022.8196 ANGLE = 58594.3252 DIHED = 77216.5010 1-4 NB = 25524.1095 1-4 EEL = 341044.4546 VDWAALS = 217563.9681 EELEC = -2800798.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 83682.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526653.1549 EKtot = 534115.8430 EPtot = -2060768.9979 BOND = 21926.5234 ANGLE = 58292.7039 DIHED = 77360.5162 1-4 NB = 25681.4074 1-4 EEL = 341151.6100 VDWAALS = 217547.0579 EELEC = -2802728.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 83683.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526649.0483 EKtot = 534070.4921 EPtot = -2060719.5404 BOND = 21946.1281 ANGLE = 58190.6288 DIHED = 77463.3238 1-4 NB = 25607.0143 1-4 EEL = 340953.6275 VDWAALS = 216444.4801 EELEC = -2801324.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 83684.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526644.8127 EKtot = 532609.3673 EPtot = -2059254.1801 BOND = 22119.7770 ANGLE = 58258.8137 DIHED = 77340.9012 1-4 NB = 25657.7221 1-4 EEL = 340962.9297 VDWAALS = 218054.8690 EELEC = -2801649.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 83685.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526649.9266 EKtot = 532761.8570 EPtot = -2059411.7835 BOND = 21885.8796 ANGLE = 58329.6667 DIHED = 77433.0131 1-4 NB = 25530.8078 1-4 EEL = 340682.0823 VDWAALS = 216765.6985 EELEC = -2800038.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 83686.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526643.7598 EKtot = 533183.4100 EPtot = -2059827.1698 BOND = 22160.1106 ANGLE = 58361.0840 DIHED = 77409.5885 1-4 NB = 25659.8828 1-4 EEL = 340932.0583 VDWAALS = 217906.8682 EELEC = -2802256.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 83687.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526644.4330 EKtot = 532775.3803 EPtot = -2059419.8133 BOND = 22016.9346 ANGLE = 58705.7357 DIHED = 77480.7789 1-4 NB = 25730.8534 1-4 EEL = 340995.5522 VDWAALS = 216621.0251 EELEC = -2800970.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 83688.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526646.4495 EKtot = 532643.4917 EPtot = -2059289.9412 BOND = 22251.2008 ANGLE = 58497.2421 DIHED = 77381.5021 1-4 NB = 25568.6863 1-4 EEL = 340895.3919 VDWAALS = 217688.4757 EELEC = -2801572.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 83689.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526645.2335 EKtot = 533028.0957 EPtot = -2059673.3292 BOND = 22011.8005 ANGLE = 58508.1507 DIHED = 77351.7917 1-4 NB = 25617.9880 1-4 EEL = 340925.1543 VDWAALS = 216594.2514 EELEC = -2800682.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 83690.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526645.9245 EKtot = 533333.2034 EPtot = -2059979.1279 BOND = 22006.9772 ANGLE = 58688.1420 DIHED = 77395.5023 1-4 NB = 25709.7749 1-4 EEL = 340802.4649 VDWAALS = 216918.7000 EELEC = -2801500.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 83691.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526639.5621 EKtot = 533560.6009 EPtot = -2060200.1630 BOND = 22034.3623 ANGLE = 58451.2836 DIHED = 77450.7090 1-4 NB = 25625.1199 1-4 EEL = 340954.9122 VDWAALS = 216781.6023 EELEC = -2801498.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 83692.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526641.6888 EKtot = 533519.8704 EPtot = -2060161.5592 BOND = 22064.4653 ANGLE = 58466.3744 DIHED = 77357.2534 1-4 NB = 25654.5316 1-4 EEL = 341097.2342 VDWAALS = 217867.2222 EELEC = -2802668.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 83693.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526646.5329 EKtot = 533475.5592 EPtot = -2060122.0921 BOND = 22048.5159 ANGLE = 58339.9449 DIHED = 77286.6347 1-4 NB = 25741.0998 1-4 EEL = 341336.7451 VDWAALS = 217205.0450 EELEC = -2802080.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 83694.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526652.3237 EKtot = 532732.4256 EPtot = -2059384.7494 BOND = 21929.2018 ANGLE = 58402.2940 DIHED = 77410.9572 1-4 NB = 25670.8476 1-4 EEL = 340893.7747 VDWAALS = 216116.8676 EELEC = -2799808.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 83695.000 TEMP(K) = 347.49 PRESS = 0.0 Etot = -1526639.0863 EKtot = 531568.4033 EPtot = -2058207.4896 BOND = 22113.2845 ANGLE = 58847.4190 DIHED = 77292.4795 1-4 NB = 25611.1715 1-4 EEL = 340989.4687 VDWAALS = 216283.1473 EELEC = -2799344.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 83696.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526641.7052 EKtot = 532372.6499 EPtot = -2059014.3551 BOND = 22315.1942 ANGLE = 58446.5593 DIHED = 77427.9212 1-4 NB = 25527.8795 1-4 EEL = 341055.3148 VDWAALS = 218011.6736 EELEC = -2801798.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 83697.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526640.1484 EKtot = 532325.7767 EPtot = -2058965.9252 BOND = 22119.0272 ANGLE = 58398.1400 DIHED = 77347.9189 1-4 NB = 25760.0174 1-4 EEL = 341217.5016 VDWAALS = 217937.7288 EELEC = -2801746.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 83698.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526638.2895 EKtot = 533204.3849 EPtot = -2059842.6745 BOND = 22094.5385 ANGLE = 58808.7200 DIHED = 77525.4305 1-4 NB = 25515.3957 1-4 EEL = 340985.4957 VDWAALS = 217921.1326 EELEC = -2802693.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 83699.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526641.0044 EKtot = 533082.1927 EPtot = -2059723.1971 BOND = 22176.6018 ANGLE = 58655.1636 DIHED = 77437.7178 1-4 NB = 25648.0176 1-4 EEL = 340868.3870 VDWAALS = 218162.3118 EELEC = -2802671.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 83700.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526644.5994 EKtot = 532354.7554 EPtot = -2058999.3548 BOND = 21884.4781 ANGLE = 58609.2148 DIHED = 77259.7924 1-4 NB = 25687.3706 1-4 EEL = 341211.5522 VDWAALS = 216746.4547 EELEC = -2800398.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 83701.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526645.6484 EKtot = 533798.5236 EPtot = -2060444.1719 BOND = 22124.4111 ANGLE = 58654.5778 DIHED = 77182.1712 1-4 NB = 25546.3018 1-4 EEL = 340897.9979 VDWAALS = 217209.1382 EELEC = -2802058.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 83702.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526643.1419 EKtot = 533316.8263 EPtot = -2059959.9683 BOND = 22155.3759 ANGLE = 58677.7280 DIHED = 77270.6325 1-4 NB = 25638.8282 1-4 EEL = 341058.0906 VDWAALS = 217508.5008 EELEC = -2802269.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 83703.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526645.5572 EKtot = 532930.5433 EPtot = -2059576.1005 BOND = 22247.3193 ANGLE = 58455.3641 DIHED = 77347.3264 1-4 NB = 25550.6745 1-4 EEL = 340775.8922 VDWAALS = 216949.2902 EELEC = -2800901.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 83704.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526645.3341 EKtot = 532342.3901 EPtot = -2058987.7243 BOND = 22246.8470 ANGLE = 58504.5213 DIHED = 77318.2561 1-4 NB = 25669.8000 1-4 EEL = 341023.6576 VDWAALS = 217645.8152 EELEC = -2801396.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 83705.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526642.9136 EKtot = 532873.1937 EPtot = -2059516.1073 BOND = 21984.9058 ANGLE = 58415.8646 DIHED = 77220.5821 1-4 NB = 25634.5730 1-4 EEL = 341163.2447 VDWAALS = 217394.7636 EELEC = -2801330.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 83706.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526647.8342 EKtot = 533441.6212 EPtot = -2060089.4554 BOND = 22007.0885 ANGLE = 58603.6864 DIHED = 77283.3925 1-4 NB = 25616.6625 1-4 EEL = 340774.1150 VDWAALS = 217042.4911 EELEC = -2801416.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 83707.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526647.8191 EKtot = 532338.8896 EPtot = -2058986.7087 BOND = 22098.9879 ANGLE = 58400.6328 DIHED = 77298.4367 1-4 NB = 25655.4473 1-4 EEL = 341329.6933 VDWAALS = 216266.9898 EELEC = -2800036.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 83708.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526646.9400 EKtot = 533123.0505 EPtot = -2059769.9905 BOND = 21965.6508 ANGLE = 58447.9372 DIHED = 77432.9129 1-4 NB = 25716.9660 1-4 EEL = 341225.7064 VDWAALS = 217417.8548 EELEC = -2801977.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 83709.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526649.6987 EKtot = 533315.7722 EPtot = -2059965.4709 BOND = 21919.9186 ANGLE = 58777.0721 DIHED = 77141.1373 1-4 NB = 25645.7202 1-4 EEL = 341186.4385 VDWAALS = 218145.4220 EELEC = -2802781.1796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 83710.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526644.4873 EKtot = 532088.7393 EPtot = -2058733.2267 BOND = 22261.2937 ANGLE = 58682.7082 DIHED = 77248.9718 1-4 NB = 25663.7565 1-4 EEL = 341074.4577 VDWAALS = 216666.3872 EELEC = -2800330.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 83711.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526645.0898 EKtot = 532756.8040 EPtot = -2059401.8938 BOND = 22128.9497 ANGLE = 58776.6204 DIHED = 77294.5152 1-4 NB = 25513.0137 1-4 EEL = 340650.2062 VDWAALS = 217670.1512 EELEC = -2801435.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 83712.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526641.3418 EKtot = 533050.2872 EPtot = -2059691.6290 BOND = 22019.2393 ANGLE = 58603.6886 DIHED = 77336.1451 1-4 NB = 25551.5357 1-4 EEL = 340806.3352 VDWAALS = 216350.3667 EELEC = -2800358.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 83713.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526646.2799 EKtot = 533534.1112 EPtot = -2060180.3912 BOND = 22098.9916 ANGLE = 58738.7222 DIHED = 77173.4322 1-4 NB = 25698.1955 1-4 EEL = 340964.1129 VDWAALS = 216836.8993 EELEC = -2801690.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 83714.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526639.1727 EKtot = 532847.5850 EPtot = -2059486.7577 BOND = 22126.2454 ANGLE = 58728.6448 DIHED = 77098.2887 1-4 NB = 25647.0111 1-4 EEL = 340975.0134 VDWAALS = 217358.6570 EELEC = -2801420.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 83715.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526639.5664 EKtot = 533610.9020 EPtot = -2060250.4684 BOND = 21890.7685 ANGLE = 58693.8750 DIHED = 77314.5977 1-4 NB = 25582.6779 1-4 EEL = 341158.5396 VDWAALS = 217000.0882 EELEC = -2801891.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 83716.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526639.5335 EKtot = 533378.7900 EPtot = -2060018.3234 BOND = 22023.5547 ANGLE = 58805.7938 DIHED = 77413.1128 1-4 NB = 25653.5942 1-4 EEL = 341013.6450 VDWAALS = 216530.6307 EELEC = -2801458.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 83717.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526650.8447 EKtot = 532808.1310 EPtot = -2059458.9757 BOND = 22112.0569 ANGLE = 58529.1871 DIHED = 77290.8043 1-4 NB = 25674.6531 1-4 EEL = 340915.6427 VDWAALS = 216993.4823 EELEC = -2800974.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 83718.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526643.1034 EKtot = 533472.2605 EPtot = -2060115.3640 BOND = 22086.5736 ANGLE = 58555.1051 DIHED = 77261.2353 1-4 NB = 25679.2904 1-4 EEL = 340924.5613 VDWAALS = 216689.8429 EELEC = -2801311.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 83719.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526647.5332 EKtot = 533356.8145 EPtot = -2060004.3477 BOND = 22107.4362 ANGLE = 58697.6018 DIHED = 77238.2572 1-4 NB = 25703.1074 1-4 EEL = 341078.5927 VDWAALS = 217231.3934 EELEC = -2802060.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 83720.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526648.5233 EKtot = 532983.0003 EPtot = -2059631.5236 BOND = 22092.1692 ANGLE = 58601.4727 DIHED = 77369.5448 1-4 NB = 25651.4554 1-4 EEL = 341013.4362 VDWAALS = 217192.7353 EELEC = -2801552.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 83721.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526645.9518 EKtot = 533830.9030 EPtot = -2060476.8548 BOND = 21994.4283 ANGLE = 58923.8960 DIHED = 77240.0554 1-4 NB = 25663.1192 1-4 EEL = 340893.4719 VDWAALS = 216597.6999 EELEC = -2801789.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 83722.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526648.7739 EKtot = 532961.9226 EPtot = -2059610.6965 BOND = 22253.5440 ANGLE = 58620.1215 DIHED = 77292.1115 1-4 NB = 25706.8569 1-4 EEL = 341115.4130 VDWAALS = 215980.8078 EELEC = -2800579.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 83723.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526640.6430 EKtot = 532667.5247 EPtot = -2059308.1677 BOND = 22226.4449 ANGLE = 58678.7764 DIHED = 77422.7578 1-4 NB = 25601.9060 1-4 EEL = 340864.0573 VDWAALS = 216330.0365 EELEC = -2800432.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 83724.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526640.0429 EKtot = 532580.9688 EPtot = -2059221.0117 BOND = 22112.6916 ANGLE = 58690.2561 DIHED = 77417.1999 1-4 NB = 25586.6673 1-4 EEL = 340994.8924 VDWAALS = 217325.3261 EELEC = -2801348.0452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 83725.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526642.9685 EKtot = 532819.3736 EPtot = -2059462.3421 BOND = 22283.8795 ANGLE = 58898.6963 DIHED = 77239.2591 1-4 NB = 25625.9237 1-4 EEL = 340839.8253 VDWAALS = 216698.7702 EELEC = -2801048.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 83726.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526645.1189 EKtot = 533342.5278 EPtot = -2059987.6467 BOND = 21966.5795 ANGLE = 58566.4042 DIHED = 77290.9009 1-4 NB = 25738.5213 1-4 EEL = 341361.5404 VDWAALS = 216250.6711 EELEC = -2801162.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 83727.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526646.3525 EKtot = 533572.6162 EPtot = -2060218.9687 BOND = 21838.5684 ANGLE = 58730.1758 DIHED = 77283.7399 1-4 NB = 25760.4425 1-4 EEL = 340928.7294 VDWAALS = 217776.4617 EELEC = -2802537.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 83728.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526649.6576 EKtot = 533080.1271 EPtot = -2059729.7847 BOND = 21882.8072 ANGLE = 58791.7528 DIHED = 77408.9253 1-4 NB = 25717.6030 1-4 EEL = 341400.5242 VDWAALS = 215487.7801 EELEC = -2800419.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 83729.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526642.4965 EKtot = 532796.7059 EPtot = -2059439.2024 BOND = 22191.9534 ANGLE = 58476.4486 DIHED = 77408.6102 1-4 NB = 25688.7606 1-4 EEL = 341143.8566 VDWAALS = 216700.3360 EELEC = -2801049.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 83730.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526640.8458 EKtot = 533605.8957 EPtot = -2060246.7415 BOND = 22155.5765 ANGLE = 58802.4216 DIHED = 77296.5015 1-4 NB = 25775.2573 1-4 EEL = 341068.6936 VDWAALS = 218347.7713 EELEC = -2803692.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 83731.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526644.6574 EKtot = 533464.6347 EPtot = -2060109.2921 BOND = 22037.1214 ANGLE = 58547.6002 DIHED = 77296.9326 1-4 NB = 25511.9458 1-4 EEL = 340899.3200 VDWAALS = 217129.1427 EELEC = -2801531.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 83732.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526647.4689 EKtot = 532860.9252 EPtot = -2059508.3940 BOND = 22016.4255 ANGLE = 58754.1707 DIHED = 77235.8776 1-4 NB = 25618.7439 1-4 EEL = 341322.1860 VDWAALS = 218273.5755 EELEC = -2802729.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 83733.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526652.2159 EKtot = 533600.4176 EPtot = -2060252.6335 BOND = 22071.9336 ANGLE = 58614.9896 DIHED = 77332.0382 1-4 NB = 25662.8975 1-4 EEL = 340866.6886 VDWAALS = 217582.3185 EELEC = -2802383.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 83734.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526648.3422 EKtot = 532676.9341 EPtot = -2059325.2763 BOND = 22072.1403 ANGLE = 58715.0975 DIHED = 77441.8926 1-4 NB = 25613.0198 1-4 EEL = 341137.3032 VDWAALS = 216970.6311 EELEC = -2801275.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 83735.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526654.6532 EKtot = 532334.5627 EPtot = -2058989.2159 BOND = 22057.4891 ANGLE = 58420.7593 DIHED = 77290.0796 1-4 NB = 25724.6396 1-4 EEL = 341203.5419 VDWAALS = 217423.6509 EELEC = -2801109.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 83736.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526648.4482 EKtot = 532479.4532 EPtot = -2059127.9015 BOND = 22141.2355 ANGLE = 58708.9627 DIHED = 77301.3185 1-4 NB = 25669.5761 1-4 EEL = 340850.0306 VDWAALS = 217032.2408 EELEC = -2800831.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 83737.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526639.2467 EKtot = 532590.8089 EPtot = -2059230.0556 BOND = 22044.7957 ANGLE = 58891.2812 DIHED = 77625.2540 1-4 NB = 25554.6474 1-4 EEL = 341049.7387 VDWAALS = 218553.7014 EELEC = -2802949.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 83738.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526641.5765 EKtot = 533387.3310 EPtot = -2060028.9075 BOND = 21987.3505 ANGLE = 58895.0935 DIHED = 77303.3710 1-4 NB = 25750.7126 1-4 EEL = 340957.4644 VDWAALS = 217089.8744 EELEC = -2802012.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 83739.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526642.6914 EKtot = 532868.6457 EPtot = -2059511.3371 BOND = 22117.1380 ANGLE = 58654.8534 DIHED = 77488.8226 1-4 NB = 25668.9281 1-4 EEL = 340699.0784 VDWAALS = 216723.2157 EELEC = -2800863.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 83740.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526639.4336 EKtot = 533049.2819 EPtot = -2059688.7156 BOND = 21915.3011 ANGLE = 58791.7737 DIHED = 77274.1953 1-4 NB = 25822.4693 1-4 EEL = 341326.8053 VDWAALS = 217790.9893 EELEC = -2802610.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 83741.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526653.0386 EKtot = 533111.0827 EPtot = -2059764.1213 BOND = 22077.8727 ANGLE = 58566.1568 DIHED = 77211.6293 1-4 NB = 25736.3133 1-4 EEL = 340994.8885 VDWAALS = 217320.1983 EELEC = -2801671.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 83742.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526648.7654 EKtot = 533830.5791 EPtot = -2060479.3444 BOND = 22038.0209 ANGLE = 58878.2090 DIHED = 77385.4065 1-4 NB = 25698.5639 1-4 EEL = 341264.4424 VDWAALS = 217759.8186 EELEC = -2803503.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 83743.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526648.7546 EKtot = 533890.4307 EPtot = -2060539.1853 BOND = 22114.3214 ANGLE = 58521.3286 DIHED = 77119.0922 1-4 NB = 25712.0005 1-4 EEL = 341153.5316 VDWAALS = 218253.6636 EELEC = -2803413.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 83744.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526643.2733 EKtot = 533876.4131 EPtot = -2060519.6863 BOND = 22334.8085 ANGLE = 58762.6456 DIHED = 77308.2405 1-4 NB = 25643.6555 1-4 EEL = 340993.7490 VDWAALS = 216824.5393 EELEC = -2802387.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 83745.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526649.1348 EKtot = 533192.4954 EPtot = -2059841.6303 BOND = 22154.9545 ANGLE = 58467.9917 DIHED = 77224.9701 1-4 NB = 25636.6087 1-4 EEL = 341073.5943 VDWAALS = 217499.2223 EELEC = -2801898.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 83746.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526642.3143 EKtot = 533300.9453 EPtot = -2059943.2596 BOND = 21840.3108 ANGLE = 58649.6148 DIHED = 77363.2106 1-4 NB = 25563.1570 1-4 EEL = 341116.6561 VDWAALS = 217088.8399 EELEC = -2801565.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 83747.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526649.0239 EKtot = 533939.0090 EPtot = -2060588.0329 BOND = 22044.4638 ANGLE = 58482.5017 DIHED = 77392.2289 1-4 NB = 25668.8373 1-4 EEL = 340967.8314 VDWAALS = 217528.2656 EELEC = -2802672.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 83748.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526641.8571 EKtot = 533064.0864 EPtot = -2059705.9435 BOND = 21915.3946 ANGLE = 58548.1974 DIHED = 77279.2178 1-4 NB = 25693.6749 1-4 EEL = 341113.3543 VDWAALS = 218578.3641 EELEC = -2802834.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 83749.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526637.2834 EKtot = 531840.6054 EPtot = -2058477.8889 BOND = 22130.4758 ANGLE = 58714.1660 DIHED = 77348.7100 1-4 NB = 25698.5405 1-4 EEL = 340987.7402 VDWAALS = 217177.0364 EELEC = -2800534.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 83750.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526645.0796 EKtot = 532679.7536 EPtot = -2059324.8331 BOND = 22085.2339 ANGLE = 58808.4757 DIHED = 77271.7430 1-4 NB = 25641.9128 1-4 EEL = 341257.5646 VDWAALS = 217628.2314 EELEC = -2802017.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 83751.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526649.8633 EKtot = 532981.4461 EPtot = -2059631.3094 BOND = 21966.8820 ANGLE = 58193.7434 DIHED = 77299.4421 1-4 NB = 25610.9134 1-4 EEL = 341058.2896 VDWAALS = 217605.8306 EELEC = -2801366.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 83752.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526646.5668 EKtot = 532711.6036 EPtot = -2059358.1705 BOND = 22091.6185 ANGLE = 58606.3929 DIHED = 77432.7636 1-4 NB = 25702.4739 1-4 EEL = 341212.3615 VDWAALS = 216676.7804 EELEC = -2801080.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 83753.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526644.8499 EKtot = 533069.8606 EPtot = -2059714.7104 BOND = 22086.9950 ANGLE = 58593.8428 DIHED = 77348.5066 1-4 NB = 25693.9741 1-4 EEL = 341234.0571 VDWAALS = 218319.5446 EELEC = -2802991.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 83754.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526649.3907 EKtot = 533343.5141 EPtot = -2059992.9048 BOND = 21779.7833 ANGLE = 58785.9000 DIHED = 77215.4144 1-4 NB = 25753.7580 1-4 EEL = 341118.1775 VDWAALS = 217747.1788 EELEC = -2802393.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 83755.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526644.3997 EKtot = 532210.5216 EPtot = -2058854.9214 BOND = 22187.3614 ANGLE = 58473.5096 DIHED = 77276.6855 1-4 NB = 25716.7072 1-4 EEL = 341071.6547 VDWAALS = 215264.7781 EELEC = -2798845.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 83756.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526648.1201 EKtot = 533580.3816 EPtot = -2060228.5017 BOND = 22282.7404 ANGLE = 58299.9352 DIHED = 77365.0677 1-4 NB = 25647.8731 1-4 EEL = 340747.4801 VDWAALS = 218250.9840 EELEC = -2802822.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 83757.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526644.1620 EKtot = 532656.0875 EPtot = -2059300.2494 BOND = 22225.8281 ANGLE = 58246.8064 DIHED = 77366.5175 1-4 NB = 25811.5657 1-4 EEL = 341010.8878 VDWAALS = 217794.5623 EELEC = -2801756.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 83758.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526642.8123 EKtot = 533406.5372 EPtot = -2060049.3495 BOND = 21891.8999 ANGLE = 58480.0403 DIHED = 77352.7727 1-4 NB = 25732.5334 1-4 EEL = 341318.3170 VDWAALS = 216617.7943 EELEC = -2801442.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 83759.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526640.0623 EKtot = 533587.5292 EPtot = -2060227.5915 BOND = 22010.8958 ANGLE = 58735.8146 DIHED = 77063.7944 1-4 NB = 25631.0402 1-4 EEL = 341236.6856 VDWAALS = 217443.9144 EELEC = -2802349.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 83760.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526650.0546 EKtot = 533422.2608 EPtot = -2060072.3155 BOND = 22258.5840 ANGLE = 58224.8618 DIHED = 77220.2462 1-4 NB = 25751.8193 1-4 EEL = 341057.3437 VDWAALS = 217267.7006 EELEC = -2801852.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 83761.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526642.8299 EKtot = 533089.9480 EPtot = -2059732.7779 BOND = 22340.7655 ANGLE = 58295.0035 DIHED = 77278.1592 1-4 NB = 25696.9279 1-4 EEL = 341003.1051 VDWAALS = 218663.0563 EELEC = -2803009.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 83762.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526643.5907 EKtot = 532975.3516 EPtot = -2059618.9424 BOND = 21828.4188 ANGLE = 58617.8918 DIHED = 77304.1755 1-4 NB = 25684.2090 1-4 EEL = 341138.7571 VDWAALS = 216653.7501 EELEC = -2800846.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 83763.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526641.4695 EKtot = 532445.7241 EPtot = -2059087.1936 BOND = 22249.2647 ANGLE = 58793.5446 DIHED = 77440.9000 1-4 NB = 25506.8155 1-4 EEL = 340809.3653 VDWAALS = 216279.4931 EELEC = -2800166.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 83764.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526644.2300 EKtot = 532876.4673 EPtot = -2059520.6973 BOND = 22114.3464 ANGLE = 58847.0314 DIHED = 77077.2387 1-4 NB = 25551.0208 1-4 EEL = 340998.7246 VDWAALS = 216530.1383 EELEC = -2800639.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 83765.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526649.1665 EKtot = 533342.2356 EPtot = -2059991.4021 BOND = 22014.5753 ANGLE = 58745.5869 DIHED = 77475.2322 1-4 NB = 25785.9747 1-4 EEL = 340968.6682 VDWAALS = 216394.1946 EELEC = -2801375.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 83766.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526650.0358 EKtot = 533247.8981 EPtot = -2059897.9339 BOND = 22206.2856 ANGLE = 58462.0301 DIHED = 77537.2454 1-4 NB = 25651.0602 1-4 EEL = 341081.8560 VDWAALS = 216333.6245 EELEC = -2801170.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 83767.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526644.2991 EKtot = 532765.6177 EPtot = -2059409.9168 BOND = 22166.5960 ANGLE = 58427.5456 DIHED = 77538.1016 1-4 NB = 25696.7280 1-4 EEL = 341038.6372 VDWAALS = 215515.8705 EELEC = -2799793.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 83768.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526644.1187 EKtot = 532875.1774 EPtot = -2059519.2961 BOND = 22075.8577 ANGLE = 58772.0617 DIHED = 77497.5639 1-4 NB = 25732.4872 1-4 EEL = 341104.8289 VDWAALS = 217622.7231 EELEC = -2802324.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 83769.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526647.4469 EKtot = 533014.2943 EPtot = -2059661.7412 BOND = 22089.1652 ANGLE = 58805.2652 DIHED = 77261.4526 1-4 NB = 25604.2422 1-4 EEL = 340914.4456 VDWAALS = 216346.2081 EELEC = -2800682.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 83770.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526645.3598 EKtot = 532989.1447 EPtot = -2059634.5045 BOND = 22177.6997 ANGLE = 58744.3247 DIHED = 77215.7791 1-4 NB = 25600.0912 1-4 EEL = 341043.8125 VDWAALS = 216486.4275 EELEC = -2800902.6393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 83771.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526644.3668 EKtot = 532925.1727 EPtot = -2059569.5395 BOND = 22283.9650 ANGLE = 58841.3147 DIHED = 77389.7282 1-4 NB = 25641.3834 1-4 EEL = 341150.6667 VDWAALS = 217272.1444 EELEC = -2802148.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 83772.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526648.1102 EKtot = 533076.7813 EPtot = -2059724.8915 BOND = 21902.8054 ANGLE = 58621.2457 DIHED = 77514.8812 1-4 NB = 25643.1827 1-4 EEL = 341022.3987 VDWAALS = 217878.8135 EELEC = -2802308.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 83773.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526638.7810 EKtot = 532832.0068 EPtot = -2059470.7878 BOND = 22285.3253 ANGLE = 58653.2728 DIHED = 77316.7658 1-4 NB = 25711.4776 1-4 EEL = 341193.9411 VDWAALS = 216840.1287 EELEC = -2801471.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 83774.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526646.4815 EKtot = 533580.4790 EPtot = -2060226.9606 BOND = 22136.4974 ANGLE = 58715.5802 DIHED = 77360.0527 1-4 NB = 25582.0642 1-4 EEL = 341095.0568 VDWAALS = 216606.7818 EELEC = -2801722.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 83775.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526645.2452 EKtot = 532639.2529 EPtot = -2059284.4981 BOND = 22195.6910 ANGLE = 58663.1247 DIHED = 77329.7136 1-4 NB = 25619.3162 1-4 EEL = 340789.5126 VDWAALS = 217095.1642 EELEC = -2800977.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 83776.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526651.0910 EKtot = 532953.8111 EPtot = -2059604.9022 BOND = 22101.9003 ANGLE = 58900.4737 DIHED = 77183.2302 1-4 NB = 25744.3165 1-4 EEL = 341172.4400 VDWAALS = 216681.1406 EELEC = -2801388.4035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 83777.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526648.3435 EKtot = 533746.8649 EPtot = -2060395.2084 BOND = 22086.5624 ANGLE = 58746.3146 DIHED = 77495.8689 1-4 NB = 25744.3168 1-4 EEL = 340891.1904 VDWAALS = 218269.8154 EELEC = -2803629.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 83778.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526640.6438 EKtot = 531943.9711 EPtot = -2058584.6149 BOND = 22387.5889 ANGLE = 58800.5319 DIHED = 77330.8951 1-4 NB = 25726.1032 1-4 EEL = 340984.3308 VDWAALS = 215409.7059 EELEC = -2799223.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 83779.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526643.9792 EKtot = 532957.4871 EPtot = -2059601.4663 BOND = 22264.0123 ANGLE = 58339.6945 DIHED = 77391.5405 1-4 NB = 25718.3039 1-4 EEL = 341338.9069 VDWAALS = 218089.5725 EELEC = -2802743.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 83780.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526645.5656 EKtot = 532674.4851 EPtot = -2059320.0507 BOND = 21986.2718 ANGLE = 58654.8884 DIHED = 77199.5412 1-4 NB = 25614.9967 1-4 EEL = 341215.7856 VDWAALS = 218302.7645 EELEC = -2802294.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 83781.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526643.5273 EKtot = 533327.5507 EPtot = -2059971.0779 BOND = 22031.3851 ANGLE = 58782.3219 DIHED = 77383.9569 1-4 NB = 25735.7204 1-4 EEL = 341187.7803 VDWAALS = 218633.7518 EELEC = -2803725.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 83782.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526649.9491 EKtot = 532655.7850 EPtot = -2059305.7341 BOND = 22037.3065 ANGLE = 58653.6488 DIHED = 77288.5351 1-4 NB = 25611.4793 1-4 EEL = 341255.2554 VDWAALS = 217112.0882 EELEC = -2801264.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 83783.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526640.4738 EKtot = 533067.8647 EPtot = -2059708.3385 BOND = 22141.4627 ANGLE = 58471.8462 DIHED = 77490.3702 1-4 NB = 25539.0433 1-4 EEL = 341118.4905 VDWAALS = 216644.1630 EELEC = -2801113.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 83784.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526642.8300 EKtot = 533679.6488 EPtot = -2060322.4787 BOND = 22269.0697 ANGLE = 58509.9952 DIHED = 77437.8830 1-4 NB = 25704.9802 1-4 EEL = 340849.9409 VDWAALS = 217673.6924 EELEC = -2802768.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 83785.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526644.8933 EKtot = 532433.7411 EPtot = -2059078.6344 BOND = 22114.4937 ANGLE = 58739.0621 DIHED = 77500.0833 1-4 NB = 25623.7825 1-4 EEL = 340908.7271 VDWAALS = 218360.2709 EELEC = -2802325.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 83786.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526636.6641 EKtot = 533349.4540 EPtot = -2059986.1180 BOND = 22207.0587 ANGLE = 59048.1862 DIHED = 77166.3193 1-4 NB = 25750.9803 1-4 EEL = 341097.3166 VDWAALS = 215837.4298 EELEC = -2801093.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 83787.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526644.4096 EKtot = 533535.5850 EPtot = -2060179.9946 BOND = 22402.7370 ANGLE = 58515.3410 DIHED = 77460.0661 1-4 NB = 25600.3732 1-4 EEL = 340964.5929 VDWAALS = 215671.0094 EELEC = -2800794.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 83788.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526636.6372 EKtot = 532739.7707 EPtot = -2059376.4079 BOND = 22131.7271 ANGLE = 58641.5728 DIHED = 77363.8168 1-4 NB = 25802.7098 1-4 EEL = 341334.1428 VDWAALS = 217489.8621 EELEC = -2802140.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 83789.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526645.3285 EKtot = 533318.3187 EPtot = -2059963.6472 BOND = 22100.2660 ANGLE = 58688.7956 DIHED = 77487.9110 1-4 NB = 25646.1922 1-4 EEL = 341109.0012 VDWAALS = 217186.6421 EELEC = -2802182.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 83790.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526644.9088 EKtot = 533668.3236 EPtot = -2060313.2325 BOND = 22176.2299 ANGLE = 58847.8153 DIHED = 77293.8711 1-4 NB = 25625.8225 1-4 EEL = 340978.3159 VDWAALS = 217087.0180 EELEC = -2802322.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 83791.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526649.8945 EKtot = 533945.3595 EPtot = -2060595.2540 BOND = 22120.9199 ANGLE = 58577.9065 DIHED = 77372.8431 1-4 NB = 25561.8294 1-4 EEL = 341221.3075 VDWAALS = 217101.5693 EELEC = -2802551.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 83792.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526641.1786 EKtot = 533291.8104 EPtot = -2059932.9890 BOND = 22102.0064 ANGLE = 58631.5481 DIHED = 77149.2539 1-4 NB = 25542.3683 1-4 EEL = 341265.5853 VDWAALS = 216927.7885 EELEC = -2801551.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 83793.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526643.2432 EKtot = 533550.2681 EPtot = -2060193.5113 BOND = 22307.5304 ANGLE = 58535.6636 DIHED = 77327.5847 1-4 NB = 25646.4258 1-4 EEL = 340975.6002 VDWAALS = 217844.3756 EELEC = -2802830.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 83794.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526639.1946 EKtot = 532810.2672 EPtot = -2059449.4618 BOND = 22238.4283 ANGLE = 58478.9088 DIHED = 77399.1424 1-4 NB = 25465.3247 1-4 EEL = 341111.4828 VDWAALS = 216966.6530 EELEC = -2801109.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 83795.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526645.5089 EKtot = 533841.6245 EPtot = -2060487.1333 BOND = 22102.6947 ANGLE = 58231.0691 DIHED = 77525.6574 1-4 NB = 25647.8973 1-4 EEL = 341402.9991 VDWAALS = 218301.5099 EELEC = -2803698.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 83796.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526638.5825 EKtot = 532767.2579 EPtot = -2059405.8404 BOND = 21983.3012 ANGLE = 59131.5010 DIHED = 77333.0095 1-4 NB = 25576.3848 1-4 EEL = 341224.8308 VDWAALS = 217456.7362 EELEC = -2802111.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 83797.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526640.7511 EKtot = 532811.6345 EPtot = -2059452.3856 BOND = 22392.0799 ANGLE = 58471.0539 DIHED = 77356.6432 1-4 NB = 25557.8070 1-4 EEL = 341089.0173 VDWAALS = 216582.8904 EELEC = -2800901.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 83798.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526643.5033 EKtot = 533168.5852 EPtot = -2059812.0885 BOND = 22084.9818 ANGLE = 58539.1576 DIHED = 77332.8700 1-4 NB = 25752.7820 1-4 EEL = 341078.3280 VDWAALS = 217512.1040 EELEC = -2802112.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 83799.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526635.7030 EKtot = 532463.0721 EPtot = -2059098.7751 BOND = 22502.9422 ANGLE = 58410.4550 DIHED = 77494.7263 1-4 NB = 25530.7879 1-4 EEL = 340926.9324 VDWAALS = 217013.8280 EELEC = -2800978.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 83800.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526643.0942 EKtot = 533586.5463 EPtot = -2060229.6405 BOND = 22057.1080 ANGLE = 58537.6712 DIHED = 77396.2889 1-4 NB = 25717.9730 1-4 EEL = 341443.8664 VDWAALS = 218049.4307 EELEC = -2803431.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 83801.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526633.4125 EKtot = 532451.8531 EPtot = -2059085.2657 BOND = 21908.0065 ANGLE = 58837.6713 DIHED = 77335.5393 1-4 NB = 25719.3513 1-4 EEL = 341285.4595 VDWAALS = 216266.7121 EELEC = -2800438.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 83802.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526643.6151 EKtot = 532849.2401 EPtot = -2059492.8552 BOND = 22202.0185 ANGLE = 58599.0811 DIHED = 77359.1236 1-4 NB = 25709.0829 1-4 EEL = 341027.2351 VDWAALS = 216816.5782 EELEC = -2801205.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 83803.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526637.8228 EKtot = 532992.5159 EPtot = -2059630.3387 BOND = 21970.7229 ANGLE = 58467.0938 DIHED = 77266.9906 1-4 NB = 25674.0402 1-4 EEL = 341402.5242 VDWAALS = 216371.0487 EELEC = -2800782.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 83804.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526644.3467 EKtot = 532611.5772 EPtot = -2059255.9239 BOND = 21985.1437 ANGLE = 58815.4555 DIHED = 77408.8648 1-4 NB = 25553.8419 1-4 EEL = 340984.7400 VDWAALS = 217990.1492 EELEC = -2801994.1190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 83805.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526642.1798 EKtot = 533156.3933 EPtot = -2059798.5732 BOND = 21897.3767 ANGLE = 58723.9861 DIHED = 77371.0221 1-4 NB = 25718.8701 1-4 EEL = 341469.4719 VDWAALS = 217741.7367 EELEC = -2802721.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 83806.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526643.3496 EKtot = 532301.5341 EPtot = -2058944.8837 BOND = 22076.8538 ANGLE = 58568.3073 DIHED = 77305.5884 1-4 NB = 25612.7441 1-4 EEL = 341438.7603 VDWAALS = 217727.1599 EELEC = -2801674.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 83807.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526646.2525 EKtot = 533972.2999 EPtot = -2060618.5524 BOND = 21993.4722 ANGLE = 58615.1992 DIHED = 77240.8269 1-4 NB = 25637.0494 1-4 EEL = 341058.3137 VDWAALS = 216088.0141 EELEC = -2801251.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 83808.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526642.4693 EKtot = 533216.6138 EPtot = -2059859.0831 BOND = 22182.9364 ANGLE = 58583.2538 DIHED = 77236.6643 1-4 NB = 25557.1982 1-4 EEL = 341361.0165 VDWAALS = 217432.4812 EELEC = -2802212.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 83809.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526642.8307 EKtot = 533370.6278 EPtot = -2060013.4585 BOND = 22036.7135 ANGLE = 58677.1780 DIHED = 77542.6006 1-4 NB = 25747.4814 1-4 EEL = 341388.8581 VDWAALS = 216849.4426 EELEC = -2802255.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 83810.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526643.6836 EKtot = 533456.8009 EPtot = -2060100.4845 BOND = 22271.0295 ANGLE = 58393.4674 DIHED = 77393.8322 1-4 NB = 25725.1695 1-4 EEL = 341078.0894 VDWAALS = 216414.3898 EELEC = -2801376.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 83811.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526640.3278 EKtot = 533738.3021 EPtot = -2060378.6299 BOND = 22070.7981 ANGLE = 58750.1763 DIHED = 77377.6293 1-4 NB = 25516.6748 1-4 EEL = 341380.6115 VDWAALS = 217258.5011 EELEC = -2802733.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 83812.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526637.2940 EKtot = 533239.3325 EPtot = -2059876.6265 BOND = 21972.5600 ANGLE = 58718.9646 DIHED = 77392.8010 1-4 NB = 25623.2855 1-4 EEL = 341095.7602 VDWAALS = 216553.0031 EELEC = -2801233.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 83813.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526639.0788 EKtot = 533215.3170 EPtot = -2059854.3958 BOND = 21849.4141 ANGLE = 58585.5228 DIHED = 77415.6551 1-4 NB = 25752.0310 1-4 EEL = 341113.4227 VDWAALS = 216807.7614 EELEC = -2801378.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 83814.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526643.2466 EKtot = 533045.3559 EPtot = -2059688.6025 BOND = 22177.3045 ANGLE = 58552.5087 DIHED = 77420.0492 1-4 NB = 25512.1845 1-4 EEL = 340944.3919 VDWAALS = 217579.8559 EELEC = -2801874.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 83815.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526639.5443 EKtot = 533044.3442 EPtot = -2059683.8885 BOND = 22029.1872 ANGLE = 58788.5010 DIHED = 77329.6646 1-4 NB = 25705.7709 1-4 EEL = 340926.8590 VDWAALS = 216704.9590 EELEC = -2801168.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 83816.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526642.3560 EKtot = 534123.1481 EPtot = -2060765.5042 BOND = 21945.5510 ANGLE = 58448.9328 DIHED = 77370.3075 1-4 NB = 25542.0717 1-4 EEL = 340839.5616 VDWAALS = 218145.4135 EELEC = -2803057.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 83817.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526642.6478 EKtot = 533332.0627 EPtot = -2059974.7105 BOND = 21875.9866 ANGLE = 58263.0479 DIHED = 77496.4890 1-4 NB = 25796.0496 1-4 EEL = 341091.9939 VDWAALS = 218079.3324 EELEC = -2802577.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 83818.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526642.7416 EKtot = 532552.2856 EPtot = -2059195.0272 BOND = 22035.3126 ANGLE = 58564.3354 DIHED = 77143.9146 1-4 NB = 25588.0431 1-4 EEL = 340958.7542 VDWAALS = 217319.6344 EELEC = -2800805.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 83819.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526635.9716 EKtot = 532961.8307 EPtot = -2059597.8023 BOND = 21896.7292 ANGLE = 58377.7107 DIHED = 77359.3923 1-4 NB = 25660.4150 1-4 EEL = 341140.9918 VDWAALS = 217353.7574 EELEC = -2801386.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 83820.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526640.5338 EKtot = 533530.3870 EPtot = -2060170.9208 BOND = 22142.2207 ANGLE = 58426.6916 DIHED = 77278.7005 1-4 NB = 25763.0078 1-4 EEL = 341107.0905 VDWAALS = 217671.8548 EELEC = -2802560.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 83821.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526643.6025 EKtot = 533455.3816 EPtot = -2060098.9841 BOND = 22025.9458 ANGLE = 58406.3279 DIHED = 77329.9506 1-4 NB = 25677.4019 1-4 EEL = 341280.9229 VDWAALS = 217261.5288 EELEC = -2802081.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 83822.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526641.9515 EKtot = 533821.2744 EPtot = -2060463.2259 BOND = 22322.2859 ANGLE = 58396.6380 DIHED = 77311.8677 1-4 NB = 25593.1539 1-4 EEL = 341009.4214 VDWAALS = 217685.3694 EELEC = -2802781.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 83823.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526648.7502 EKtot = 533251.9282 EPtot = -2059900.6784 BOND = 22024.3774 ANGLE = 58553.9258 DIHED = 77273.3997 1-4 NB = 25689.2644 1-4 EEL = 340847.1896 VDWAALS = 217485.5255 EELEC = -2801774.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 83824.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526641.9860 EKtot = 533501.4260 EPtot = -2060143.4120 BOND = 22351.0832 ANGLE = 58609.6765 DIHED = 77453.9961 1-4 NB = 25665.9239 1-4 EEL = 341031.9797 VDWAALS = 217343.7402 EELEC = -2802599.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 83825.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526640.1266 EKtot = 532580.5674 EPtot = -2059220.6941 BOND = 22159.0791 ANGLE = 58445.6952 DIHED = 77391.9641 1-4 NB = 25807.1696 1-4 EEL = 341144.6246 VDWAALS = 217646.9652 EELEC = -2801816.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 83826.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526640.1613 EKtot = 532741.6224 EPtot = -2059381.7837 BOND = 22159.9136 ANGLE = 58734.2573 DIHED = 77430.6144 1-4 NB = 25652.4077 1-4 EEL = 341071.4531 VDWAALS = 218325.9615 EELEC = -2802756.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 83827.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526643.8230 EKtot = 532826.5243 EPtot = -2059470.3473 BOND = 22134.2717 ANGLE = 58551.9230 DIHED = 77398.8592 1-4 NB = 25732.7098 1-4 EEL = 341400.0070 VDWAALS = 216380.8975 EELEC = -2801069.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 83828.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526646.0411 EKtot = 533484.2583 EPtot = -2060130.2994 BOND = 22151.3081 ANGLE = 58153.5112 DIHED = 77382.0433 1-4 NB = 25601.2929 1-4 EEL = 341126.0708 VDWAALS = 217109.0694 EELEC = -2801653.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 83829.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526642.9345 EKtot = 532755.4124 EPtot = -2059398.3469 BOND = 22246.0392 ANGLE = 58959.4967 DIHED = 77430.7071 1-4 NB = 25584.1922 1-4 EEL = 341105.2441 VDWAALS = 215732.2904 EELEC = -2800456.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 83830.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526640.9243 EKtot = 532632.4373 EPtot = -2059273.3616 BOND = 22075.6253 ANGLE = 58804.4243 DIHED = 77345.7302 1-4 NB = 25671.9184 1-4 EEL = 341046.0434 VDWAALS = 218074.8246 EELEC = -2802291.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 83831.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526636.6309 EKtot = 532802.1325 EPtot = -2059438.7634 BOND = 21909.7057 ANGLE = 58628.6937 DIHED = 77373.5552 1-4 NB = 25692.2074 1-4 EEL = 341149.0962 VDWAALS = 217102.0667 EELEC = -2801294.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 83832.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526643.1081 EKtot = 532788.4608 EPtot = -2059431.5689 BOND = 22385.7681 ANGLE = 58291.7596 DIHED = 77306.6992 1-4 NB = 25712.3146 1-4 EEL = 341254.8485 VDWAALS = 218365.0871 EELEC = -2802748.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 83833.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526648.6049 EKtot = 532945.0178 EPtot = -2059593.6228 BOND = 22193.1935 ANGLE = 58278.7013 DIHED = 77367.4622 1-4 NB = 25526.3823 1-4 EEL = 340915.9306 VDWAALS = 217339.0569 EELEC = -2801214.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 83834.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526653.2023 EKtot = 533959.1216 EPtot = -2060612.3240 BOND = 22114.8869 ANGLE = 58285.6521 DIHED = 77357.2386 1-4 NB = 25761.0875 1-4 EEL = 341354.0445 VDWAALS = 216597.7434 EELEC = -2802082.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 83835.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526640.7917 EKtot = 533019.4269 EPtot = -2059660.2186 BOND = 21996.8621 ANGLE = 58657.0155 DIHED = 77232.1872 1-4 NB = 25630.5514 1-4 EEL = 341223.6236 VDWAALS = 216523.7243 EELEC = -2800924.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 83836.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526638.7760 EKtot = 532943.2809 EPtot = -2059582.0569 BOND = 22025.5591 ANGLE = 58656.5876 DIHED = 77264.0298 1-4 NB = 25535.3133 1-4 EEL = 341012.3205 VDWAALS = 216917.9865 EELEC = -2800993.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 83837.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526637.8045 EKtot = 533289.6609 EPtot = -2059927.4654 BOND = 22274.3014 ANGLE = 58718.9444 DIHED = 77354.4393 1-4 NB = 25653.4387 1-4 EEL = 341118.2560 VDWAALS = 217751.7913 EELEC = -2802798.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 83838.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526641.9466 EKtot = 532652.1017 EPtot = -2059294.0482 BOND = 22186.7954 ANGLE = 58802.7626 DIHED = 77358.6557 1-4 NB = 25620.6621 1-4 EEL = 341130.2562 VDWAALS = 217312.2800 EELEC = -2801705.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 83839.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526643.1082 EKtot = 532741.9395 EPtot = -2059385.0477 BOND = 22073.5774 ANGLE = 58835.5518 DIHED = 77527.8064 1-4 NB = 25507.6938 1-4 EEL = 341097.7377 VDWAALS = 216844.9009 EELEC = -2801272.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 83840.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526644.8090 EKtot = 533747.1127 EPtot = -2060391.9216 BOND = 22151.4380 ANGLE = 58823.3321 DIHED = 77155.7452 1-4 NB = 25650.9905 1-4 EEL = 341254.8710 VDWAALS = 217730.1602 EELEC = -2803158.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 83841.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526647.4133 EKtot = 533657.9991 EPtot = -2060305.4124 BOND = 21994.9679 ANGLE = 58848.8725 DIHED = 77333.2603 1-4 NB = 25676.7728 1-4 EEL = 341059.7331 VDWAALS = 217678.6332 EELEC = -2802897.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 83842.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526649.0065 EKtot = 533040.5083 EPtot = -2059689.5148 BOND = 21935.3378 ANGLE = 58285.8774 DIHED = 77408.1840 1-4 NB = 25775.9726 1-4 EEL = 341195.1293 VDWAALS = 216834.3278 EELEC = -2801124.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 83843.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526645.9509 EKtot = 533905.9995 EPtot = -2060551.9504 BOND = 22104.8738 ANGLE = 58410.2909 DIHED = 77398.5811 1-4 NB = 25761.1133 1-4 EEL = 341011.6167 VDWAALS = 217263.6510 EELEC = -2802502.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 83844.000 TEMP(K) = 347.38 PRESS = 0.0 Etot = -1526640.7253 EKtot = 531393.9270 EPtot = -2058034.6523 BOND = 21832.9733 ANGLE = 58672.6583 DIHED = 77488.3473 1-4 NB = 25639.4924 1-4 EEL = 341124.5396 VDWAALS = 216180.2607 EELEC = -2798972.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 83845.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526644.9647 EKtot = 533209.2787 EPtot = -2059854.2434 BOND = 22222.2654 ANGLE = 58594.5984 DIHED = 77440.2726 1-4 NB = 25623.6903 1-4 EEL = 340901.9347 VDWAALS = 217153.0782 EELEC = -2801790.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 83846.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526641.8782 EKtot = 532321.9380 EPtot = -2058963.8162 BOND = 21859.1740 ANGLE = 58519.6850 DIHED = 77526.3858 1-4 NB = 25707.9462 1-4 EEL = 341126.7797 VDWAALS = 216233.5992 EELEC = -2799937.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 83847.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526643.4842 EKtot = 533423.2195 EPtot = -2060066.7037 BOND = 22019.6588 ANGLE = 58461.2460 DIHED = 77338.9492 1-4 NB = 25674.7917 1-4 EEL = 341320.7707 VDWAALS = 217274.9200 EELEC = -2802157.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 83848.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526640.6587 EKtot = 533202.2620 EPtot = -2059842.9207 BOND = 22193.0551 ANGLE = 58619.3334 DIHED = 77115.0855 1-4 NB = 25672.2255 1-4 EEL = 341073.0707 VDWAALS = 216938.5435 EELEC = -2801454.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 83849.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526646.7215 EKtot = 533021.4266 EPtot = -2059668.1482 BOND = 22010.5563 ANGLE = 58446.6066 DIHED = 77374.8780 1-4 NB = 25696.1241 1-4 EEL = 341225.5436 VDWAALS = 216438.8053 EELEC = -2800860.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 83850.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526645.4666 EKtot = 533636.7552 EPtot = -2060282.2219 BOND = 22142.2663 ANGLE = 58490.3027 DIHED = 77187.6856 1-4 NB = 25604.7463 1-4 EEL = 340762.2348 VDWAALS = 217529.6673 EELEC = -2801999.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 83851.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526641.3043 EKtot = 532959.1099 EPtot = -2059600.4142 BOND = 22257.0069 ANGLE = 58548.1366 DIHED = 77456.5084 1-4 NB = 25628.2288 1-4 EEL = 341143.1506 VDWAALS = 217276.3282 EELEC = -2801909.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 83852.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526643.0236 EKtot = 533538.8155 EPtot = -2060181.8391 BOND = 22104.5581 ANGLE = 58613.5458 DIHED = 77527.4071 1-4 NB = 25502.4339 1-4 EEL = 340709.9499 VDWAALS = 216514.0343 EELEC = -2801153.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 83853.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526640.3216 EKtot = 532008.3349 EPtot = -2058648.6565 BOND = 22047.9549 ANGLE = 58273.5981 DIHED = 77236.1750 1-4 NB = 25646.8142 1-4 EEL = 341058.7067 VDWAALS = 216558.9115 EELEC = -2799470.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 83854.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526643.9368 EKtot = 532911.9281 EPtot = -2059555.8649 BOND = 22231.3444 ANGLE = 58234.0772 DIHED = 77427.4276 1-4 NB = 25581.8961 1-4 EEL = 341090.6734 VDWAALS = 216772.4725 EELEC = -2800893.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 83855.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526641.0657 EKtot = 533841.0407 EPtot = -2060482.1064 BOND = 22049.1865 ANGLE = 58716.6246 DIHED = 77451.2183 1-4 NB = 25734.9712 1-4 EEL = 340808.9282 VDWAALS = 215941.6496 EELEC = -2801184.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 83856.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526636.5164 EKtot = 532920.2508 EPtot = -2059556.7672 BOND = 22219.0743 ANGLE = 58810.0189 DIHED = 77375.4082 1-4 NB = 25676.1042 1-4 EEL = 341140.4645 VDWAALS = 217676.5614 EELEC = -2802454.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 83857.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526638.0511 EKtot = 532837.0493 EPtot = -2059475.1004 BOND = 21997.9391 ANGLE = 58521.9713 DIHED = 77410.7622 1-4 NB = 25763.1533 1-4 EEL = 341263.0096 VDWAALS = 217504.8538 EELEC = -2801936.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 83858.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526645.0393 EKtot = 532547.1474 EPtot = -2059192.1867 BOND = 21876.8258 ANGLE = 58703.3540 DIHED = 77363.9625 1-4 NB = 25686.5050 1-4 EEL = 340967.2548 VDWAALS = 216338.9339 EELEC = -2800129.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 83859.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526645.6074 EKtot = 533481.5938 EPtot = -2060127.2012 BOND = 21897.6781 ANGLE = 58524.4495 DIHED = 77343.3868 1-4 NB = 25619.1456 1-4 EEL = 341302.3644 VDWAALS = 218487.2655 EELEC = -2803301.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 83860.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526643.7946 EKtot = 533099.1764 EPtot = -2059742.9710 BOND = 21985.1165 ANGLE = 58403.9377 DIHED = 77312.1234 1-4 NB = 25677.1858 1-4 EEL = 341184.8066 VDWAALS = 215573.2458 EELEC = -2799879.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 83861.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526638.4249 EKtot = 532528.7883 EPtot = -2059167.2133 BOND = 21905.7304 ANGLE = 58615.2458 DIHED = 77335.0402 1-4 NB = 25613.0749 1-4 EEL = 341339.5138 VDWAALS = 216610.3234 EELEC = -2800586.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 83862.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526645.1915 EKtot = 532404.1213 EPtot = -2059049.3128 BOND = 21654.8308 ANGLE = 58664.2423 DIHED = 77453.6753 1-4 NB = 25638.4639 1-4 EEL = 341209.9152 VDWAALS = 216577.1361 EELEC = -2800247.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 83863.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526648.9024 EKtot = 533486.0566 EPtot = -2060134.9590 BOND = 21712.6895 ANGLE = 58415.8974 DIHED = 77366.9194 1-4 NB = 25712.2836 1-4 EEL = 341127.2827 VDWAALS = 216135.8926 EELEC = -2800605.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 83864.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526636.5561 EKtot = 532843.9651 EPtot = -2059480.5212 BOND = 22091.4031 ANGLE = 58538.4405 DIHED = 77432.2993 1-4 NB = 25648.6809 1-4 EEL = 341067.8458 VDWAALS = 217122.6025 EELEC = -2801381.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 83865.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526641.9598 EKtot = 533530.2761 EPtot = -2060172.2359 BOND = 22002.1846 ANGLE = 58813.7182 DIHED = 77283.1335 1-4 NB = 25777.7524 1-4 EEL = 340990.2702 VDWAALS = 215433.0297 EELEC = -2800472.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 83866.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526644.2038 EKtot = 533412.3398 EPtot = -2060056.5436 BOND = 22150.4854 ANGLE = 58344.4806 DIHED = 77192.4819 1-4 NB = 25732.8122 1-4 EEL = 341061.7594 VDWAALS = 216153.7144 EELEC = -2800692.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 83867.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526643.1151 EKtot = 533028.5496 EPtot = -2059671.6647 BOND = 22152.1456 ANGLE = 58432.3777 DIHED = 77217.6616 1-4 NB = 25720.9412 1-4 EEL = 340905.9414 VDWAALS = 216796.4336 EELEC = -2800897.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 83868.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526642.0806 EKtot = 532835.1460 EPtot = -2059477.2267 BOND = 21752.1273 ANGLE = 58703.0735 DIHED = 77369.5839 1-4 NB = 25620.9043 1-4 EEL = 341016.8018 VDWAALS = 216668.6908 EELEC = -2800608.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 83869.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526642.9903 EKtot = 533112.8854 EPtot = -2059755.8757 BOND = 21752.5644 ANGLE = 58741.7803 DIHED = 77335.9620 1-4 NB = 25762.1595 1-4 EEL = 341172.9180 VDWAALS = 217304.0411 EELEC = -2801825.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 83870.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526643.6302 EKtot = 532497.2232 EPtot = -2059140.8534 BOND = 22103.7885 ANGLE = 58579.8632 DIHED = 77354.3403 1-4 NB = 25690.8419 1-4 EEL = 341200.2046 VDWAALS = 216722.5182 EELEC = -2800792.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 83871.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526641.1582 EKtot = 533387.7550 EPtot = -2060028.9132 BOND = 22017.2074 ANGLE = 58208.3347 DIHED = 77378.7162 1-4 NB = 25626.3284 1-4 EEL = 341316.5465 VDWAALS = 216057.5536 EELEC = -2800633.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 83872.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526648.0993 EKtot = 533000.0424 EPtot = -2059648.1417 BOND = 22028.9269 ANGLE = 58204.8253 DIHED = 77662.0701 1-4 NB = 25633.6815 1-4 EEL = 341206.7453 VDWAALS = 217427.3841 EELEC = -2801811.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 83873.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526641.4501 EKtot = 533674.2712 EPtot = -2060315.7213 BOND = 22302.6677 ANGLE = 58283.9956 DIHED = 77336.6574 1-4 NB = 25618.5655 1-4 EEL = 341082.5376 VDWAALS = 216898.5125 EELEC = -2801838.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 83874.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526646.4740 EKtot = 532954.3011 EPtot = -2059600.7751 BOND = 21925.3903 ANGLE = 58626.1508 DIHED = 77240.0944 1-4 NB = 25644.2355 1-4 EEL = 341244.0740 VDWAALS = 216198.6937 EELEC = -2800479.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 83875.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526640.2269 EKtot = 533019.4800 EPtot = -2059659.7069 BOND = 22227.8434 ANGLE = 58516.7383 DIHED = 77431.8880 1-4 NB = 25583.5666 1-4 EEL = 340997.2164 VDWAALS = 215844.7302 EELEC = -2800261.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 83876.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526645.5429 EKtot = 533189.8718 EPtot = -2059835.4147 BOND = 21904.3446 ANGLE = 58679.3319 DIHED = 77328.1901 1-4 NB = 25787.7367 1-4 EEL = 341329.5476 VDWAALS = 217757.2480 EELEC = -2802621.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 83877.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526638.6626 EKtot = 533236.2098 EPtot = -2059874.8723 BOND = 22188.8446 ANGLE = 58596.0823 DIHED = 77287.3738 1-4 NB = 25705.5752 1-4 EEL = 341102.5366 VDWAALS = 217501.3303 EELEC = -2802256.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 83878.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526642.3353 EKtot = 532570.5303 EPtot = -2059212.8655 BOND = 22111.1565 ANGLE = 58681.5113 DIHED = 77438.8947 1-4 NB = 25552.0042 1-4 EEL = 340992.6289 VDWAALS = 216104.2207 EELEC = -2800093.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 83879.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526641.7524 EKtot = 532917.5970 EPtot = -2059559.3494 BOND = 22042.3913 ANGLE = 58774.3489 DIHED = 77366.5973 1-4 NB = 25592.5334 1-4 EEL = 340859.1466 VDWAALS = 218133.9527 EELEC = -2802328.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 83880.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526638.3246 EKtot = 533011.9597 EPtot = -2059650.2843 BOND = 22027.9149 ANGLE = 58813.6990 DIHED = 77376.3420 1-4 NB = 25649.3216 1-4 EEL = 341111.2255 VDWAALS = 217729.8911 EELEC = -2802358.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 83881.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526644.1530 EKtot = 533877.3180 EPtot = -2060521.4710 BOND = 21964.9448 ANGLE = 58738.5335 DIHED = 77369.0072 1-4 NB = 25571.8138 1-4 EEL = 341108.8798 VDWAALS = 217180.5144 EELEC = -2802455.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 83882.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526644.9884 EKtot = 533568.7721 EPtot = -2060213.7605 BOND = 22039.5677 ANGLE = 58351.6662 DIHED = 77340.0490 1-4 NB = 25777.4061 1-4 EEL = 341203.1431 VDWAALS = 217563.8437 EELEC = -2802489.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 83883.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526642.1332 EKtot = 533324.0872 EPtot = -2059966.2204 BOND = 22062.0972 ANGLE = 58456.8904 DIHED = 77411.3035 1-4 NB = 25683.4435 1-4 EEL = 341529.0174 VDWAALS = 216556.6725 EELEC = -2801665.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 83884.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526640.6127 EKtot = 533130.4282 EPtot = -2059771.0409 BOND = 22125.0165 ANGLE = 58357.5921 DIHED = 77385.4000 1-4 NB = 25628.6796 1-4 EEL = 341435.1977 VDWAALS = 217579.7055 EELEC = -2802282.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 83885.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526639.9859 EKtot = 532776.1303 EPtot = -2059416.1162 BOND = 22146.7124 ANGLE = 58560.9549 DIHED = 77436.8203 1-4 NB = 25528.4164 1-4 EEL = 341081.6980 VDWAALS = 216271.3347 EELEC = -2800442.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 83886.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526644.6056 EKtot = 533318.1009 EPtot = -2059962.7065 BOND = 22100.2538 ANGLE = 58623.4232 DIHED = 77339.1309 1-4 NB = 25550.2428 1-4 EEL = 341342.3679 VDWAALS = 217177.7176 EELEC = -2802095.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 83887.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526645.5926 EKtot = 532458.4100 EPtot = -2059104.0027 BOND = 22015.1446 ANGLE = 58547.5092 DIHED = 77277.9218 1-4 NB = 25777.7662 1-4 EEL = 341433.6337 VDWAALS = 217031.2655 EELEC = -2801187.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 83888.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526637.4799 EKtot = 532852.0931 EPtot = -2059489.5730 BOND = 22199.3851 ANGLE = 58727.2022 DIHED = 77363.8260 1-4 NB = 25650.4905 1-4 EEL = 341423.5027 VDWAALS = 217090.6054 EELEC = -2801944.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 83889.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526644.0986 EKtot = 533655.9383 EPtot = -2060300.0369 BOND = 22066.0248 ANGLE = 58588.6386 DIHED = 77345.4212 1-4 NB = 25682.0590 1-4 EEL = 341540.6389 VDWAALS = 218286.4059 EELEC = -2803809.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 83890.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526645.9384 EKtot = 532910.8106 EPtot = -2059556.7489 BOND = 21917.5622 ANGLE = 58886.8212 DIHED = 77445.0476 1-4 NB = 25739.0113 1-4 EEL = 341204.6302 VDWAALS = 218439.8559 EELEC = -2803189.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 83891.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526637.6180 EKtot = 532911.9391 EPtot = -2059549.5571 BOND = 22076.6965 ANGLE = 58734.5975 DIHED = 77455.8932 1-4 NB = 25696.6363 1-4 EEL = 341462.5002 VDWAALS = 216435.5844 EELEC = -2801411.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 83892.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526640.1734 EKtot = 533037.3789 EPtot = -2059677.5523 BOND = 21939.2588 ANGLE = 58705.7534 DIHED = 77426.1793 1-4 NB = 25648.2045 1-4 EEL = 341081.5662 VDWAALS = 217104.7891 EELEC = -2801583.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 83893.000 TEMP(K) = 349.30 PRESS = 0.0 Etot = -1526643.1522 EKtot = 534341.5041 EPtot = -2060984.6562 BOND = 22008.9816 ANGLE = 58554.2358 DIHED = 77358.4369 1-4 NB = 25639.4948 1-4 EEL = 341021.6116 VDWAALS = 218409.5826 EELEC = -2803976.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 83894.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526645.2881 EKtot = 533523.3895 EPtot = -2060168.6776 BOND = 22115.2206 ANGLE = 58530.0643 DIHED = 77503.9316 1-4 NB = 25613.4611 1-4 EEL = 340787.0772 VDWAALS = 217982.8273 EELEC = -2802701.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 83895.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526638.5386 EKtot = 532705.0735 EPtot = -2059343.6121 BOND = 22045.0528 ANGLE = 58608.8886 DIHED = 77335.1909 1-4 NB = 25582.1265 1-4 EEL = 340888.2830 VDWAALS = 217088.1857 EELEC = -2800891.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 83896.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526645.6094 EKtot = 533511.9888 EPtot = -2060157.5982 BOND = 22124.6467 ANGLE = 58376.4680 DIHED = 77467.8950 1-4 NB = 25730.9970 1-4 EEL = 341212.0488 VDWAALS = 215256.1790 EELEC = -2800325.8328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 83897.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526645.6760 EKtot = 532978.9952 EPtot = -2059624.6712 BOND = 21890.2614 ANGLE = 58496.0203 DIHED = 77561.7320 1-4 NB = 25929.1953 1-4 EEL = 341822.8817 VDWAALS = 218484.8747 EELEC = -2803809.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 83898.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526641.5522 EKtot = 532311.4221 EPtot = -2058952.9744 BOND = 22084.9939 ANGLE = 58949.1892 DIHED = 77454.6753 1-4 NB = 25593.3441 1-4 EEL = 340904.3985 VDWAALS = 217061.0255 EELEC = -2801000.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 83899.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526643.1439 EKtot = 533770.2456 EPtot = -2060413.3895 BOND = 22175.4050 ANGLE = 58763.2756 DIHED = 77337.7667 1-4 NB = 25632.6076 1-4 EEL = 341179.2482 VDWAALS = 217530.1920 EELEC = -2803031.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 83900.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526641.0790 EKtot = 532777.8431 EPtot = -2059418.9222 BOND = 22128.4759 ANGLE = 58477.4449 DIHED = 77600.6358 1-4 NB = 25774.0241 1-4 EEL = 341476.5877 VDWAALS = 217022.8735 EELEC = -2801898.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 83901.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526646.3190 EKtot = 533717.9266 EPtot = -2060364.2456 BOND = 22155.8572 ANGLE = 58641.7344 DIHED = 77479.5115 1-4 NB = 25644.0175 1-4 EEL = 340933.2507 VDWAALS = 216113.6454 EELEC = -2801332.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 83902.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526647.4219 EKtot = 533914.8798 EPtot = -2060562.3017 BOND = 21919.6509 ANGLE = 58731.6019 DIHED = 77293.4150 1-4 NB = 25644.4193 1-4 EEL = 340967.5334 VDWAALS = 217062.5532 EELEC = -2802181.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 83903.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526636.2724 EKtot = 532364.2882 EPtot = -2059000.5606 BOND = 22067.5880 ANGLE = 58680.1635 DIHED = 77302.9886 1-4 NB = 25664.5671 1-4 EEL = 341403.5380 VDWAALS = 216617.7181 EELEC = -2800737.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 83904.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526643.3939 EKtot = 533783.8754 EPtot = -2060427.2693 BOND = 22011.4088 ANGLE = 58429.2627 DIHED = 77496.1547 1-4 NB = 25619.5595 1-4 EEL = 340905.6994 VDWAALS = 217268.1010 EELEC = -2802157.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 83905.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526643.2373 EKtot = 533362.9172 EPtot = -2060006.1545 BOND = 22048.7040 ANGLE = 58331.1322 DIHED = 77503.4387 1-4 NB = 25582.5804 1-4 EEL = 340969.0887 VDWAALS = 216885.5316 EELEC = -2801326.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 83906.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526638.7232 EKtot = 532565.7043 EPtot = -2059204.4275 BOND = 21791.2173 ANGLE = 58560.1360 DIHED = 77387.4118 1-4 NB = 25731.2016 1-4 EEL = 341068.3146 VDWAALS = 217108.7358 EELEC = -2800851.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 83907.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526640.5273 EKtot = 532522.3246 EPtot = -2059162.8519 BOND = 21880.6284 ANGLE = 58083.9821 DIHED = 77514.5580 1-4 NB = 25820.5221 1-4 EEL = 341504.6484 VDWAALS = 216840.8529 EELEC = -2800808.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 83908.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526642.3994 EKtot = 532390.9617 EPtot = -2059033.3611 BOND = 21945.4199 ANGLE = 58729.9662 DIHED = 77406.2925 1-4 NB = 25500.9457 1-4 EEL = 341007.8807 VDWAALS = 216786.0715 EELEC = -2800409.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 83909.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526646.7468 EKtot = 533569.7304 EPtot = -2060216.4772 BOND = 21970.8678 ANGLE = 58199.6265 DIHED = 77282.0635 1-4 NB = 25650.2754 1-4 EEL = 341386.6383 VDWAALS = 216523.2418 EELEC = -2801229.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 83910.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526639.2044 EKtot = 532988.7803 EPtot = -2059627.9847 BOND = 21952.0346 ANGLE = 58550.3185 DIHED = 77418.0970 1-4 NB = 25700.5436 1-4 EEL = 341357.5074 VDWAALS = 216846.6296 EELEC = -2801453.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 83911.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526638.0273 EKtot = 532925.6209 EPtot = -2059563.6483 BOND = 22027.9314 ANGLE = 58393.2864 DIHED = 77481.4451 1-4 NB = 25591.0877 1-4 EEL = 340872.3240 VDWAALS = 216990.5709 EELEC = -2800920.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 83912.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526638.4740 EKtot = 533003.2498 EPtot = -2059641.7238 BOND = 21925.7771 ANGLE = 58468.7998 DIHED = 77432.4806 1-4 NB = 25661.5813 1-4 EEL = 341138.0535 VDWAALS = 215854.0817 EELEC = -2800122.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 83913.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526632.2593 EKtot = 532751.6122 EPtot = -2059383.8716 BOND = 22073.0133 ANGLE = 58523.0720 DIHED = 77295.6183 1-4 NB = 25626.2523 1-4 EEL = 340911.9395 VDWAALS = 216657.6131 EELEC = -2800471.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 83914.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526639.7855 EKtot = 532922.4403 EPtot = -2059562.2257 BOND = 21952.4273 ANGLE = 58527.1814 DIHED = 77353.7964 1-4 NB = 25712.4477 1-4 EEL = 341046.0167 VDWAALS = 216328.1226 EELEC = -2800482.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 83915.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526646.3009 EKtot = 533692.7673 EPtot = -2060339.0682 BOND = 21980.3800 ANGLE = 58309.5357 DIHED = 77242.5244 1-4 NB = 25641.9572 1-4 EEL = 340752.4732 VDWAALS = 217743.2695 EELEC = -2802009.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 83916.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526634.2416 EKtot = 532459.2747 EPtot = -2059093.5163 BOND = 21884.1233 ANGLE = 58329.5463 DIHED = 77469.8157 1-4 NB = 25594.0679 1-4 EEL = 341147.9569 VDWAALS = 216775.8665 EELEC = -2800294.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 83917.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526640.4661 EKtot = 533888.5279 EPtot = -2060528.9940 BOND = 22232.8548 ANGLE = 58126.6627 DIHED = 77341.1069 1-4 NB = 25668.9585 1-4 EEL = 341250.1083 VDWAALS = 218344.6805 EELEC = -2803493.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 83918.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526639.7686 EKtot = 533439.1835 EPtot = -2060078.9520 BOND = 21989.7018 ANGLE = 58264.4685 DIHED = 77431.0324 1-4 NB = 25678.9485 1-4 EEL = 340985.4329 VDWAALS = 217751.2887 EELEC = -2802179.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 83919.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526635.3332 EKtot = 532599.7668 EPtot = -2059235.1000 BOND = 22076.9015 ANGLE = 58477.7620 DIHED = 77327.6673 1-4 NB = 25681.3906 1-4 EEL = 340996.7393 VDWAALS = 219041.7328 EELEC = -2802837.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 83920.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526640.7353 EKtot = 532629.7343 EPtot = -2059270.4696 BOND = 22108.2438 ANGLE = 58545.8367 DIHED = 77374.9534 1-4 NB = 25619.8265 1-4 EEL = 341156.9738 VDWAALS = 217006.1298 EELEC = -2801082.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 83921.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526640.7244 EKtot = 532819.2813 EPtot = -2059460.0058 BOND = 22052.5552 ANGLE = 58528.9742 DIHED = 77247.2386 1-4 NB = 25721.9490 1-4 EEL = 341231.2095 VDWAALS = 217500.7838 EELEC = -2801742.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 83922.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526644.6903 EKtot = 532960.6913 EPtot = -2059605.3816 BOND = 22125.2814 ANGLE = 58622.3320 DIHED = 77376.4182 1-4 NB = 25633.8174 1-4 EEL = 340824.4116 VDWAALS = 217983.6650 EELEC = -2802171.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 83923.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526634.4888 EKtot = 533195.1693 EPtot = -2059829.6581 BOND = 22156.4511 ANGLE = 58483.7594 DIHED = 77175.6625 1-4 NB = 25599.8039 1-4 EEL = 341073.2211 VDWAALS = 217631.7509 EELEC = -2801950.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 83924.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526638.2631 EKtot = 533099.7494 EPtot = -2059738.0125 BOND = 22047.5550 ANGLE = 58350.1882 DIHED = 77274.6080 1-4 NB = 25539.1438 1-4 EEL = 340988.1090 VDWAALS = 217329.9553 EELEC = -2801267.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 83925.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526635.7739 EKtot = 532351.1572 EPtot = -2058986.9311 BOND = 21940.4457 ANGLE = 58415.2264 DIHED = 77448.9363 1-4 NB = 25758.9612 1-4 EEL = 340906.6032 VDWAALS = 217042.1417 EELEC = -2800499.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 83926.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526638.3569 EKtot = 533371.5719 EPtot = -2060009.9288 BOND = 21951.7612 ANGLE = 58399.5241 DIHED = 77369.9798 1-4 NB = 25672.7653 1-4 EEL = 340890.8482 VDWAALS = 216940.2154 EELEC = -2801235.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 83927.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526637.3141 EKtot = 533778.9754 EPtot = -2060416.2895 BOND = 21871.5005 ANGLE = 58570.7864 DIHED = 77397.0113 1-4 NB = 25583.8012 1-4 EEL = 341085.6346 VDWAALS = 217272.8892 EELEC = -2802197.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 83928.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526636.2301 EKtot = 533129.4273 EPtot = -2059765.6574 BOND = 22021.2714 ANGLE = 58594.1818 DIHED = 77283.6031 1-4 NB = 25590.1155 1-4 EEL = 340793.8878 VDWAALS = 217974.1906 EELEC = -2802022.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 83929.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526636.7543 EKtot = 532542.4283 EPtot = -2059179.1826 BOND = 22037.9639 ANGLE = 58565.7923 DIHED = 77427.7744 1-4 NB = 25681.0185 1-4 EEL = 341213.4730 VDWAALS = 217793.7050 EELEC = -2801898.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 83930.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526638.8023 EKtot = 533112.9494 EPtot = -2059751.7516 BOND = 22185.0037 ANGLE = 58490.6898 DIHED = 77385.0692 1-4 NB = 25600.5358 1-4 EEL = 340960.2232 VDWAALS = 217004.6146 EELEC = -2801377.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 83931.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526639.4663 EKtot = 532839.8259 EPtot = -2059479.2922 BOND = 22206.4934 ANGLE = 58582.9567 DIHED = 77403.9129 1-4 NB = 25560.2917 1-4 EEL = 341207.8887 VDWAALS = 218387.4297 EELEC = -2802828.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 83932.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526644.6677 EKtot = 532793.7413 EPtot = -2059438.4090 BOND = 22193.3183 ANGLE = 58706.7921 DIHED = 77415.4299 1-4 NB = 25548.8274 1-4 EEL = 340976.6300 VDWAALS = 216896.6044 EELEC = -2801176.0111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 83933.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526639.3194 EKtot = 533273.3496 EPtot = -2059912.6690 BOND = 22163.1066 ANGLE = 58249.3439 DIHED = 77401.1215 1-4 NB = 25613.9927 1-4 EEL = 341361.4179 VDWAALS = 217945.5617 EELEC = -2802647.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 83934.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526640.4509 EKtot = 532682.1967 EPtot = -2059322.6476 BOND = 22074.7086 ANGLE = 58498.1541 DIHED = 77269.8731 1-4 NB = 25615.3424 1-4 EEL = 341247.7190 VDWAALS = 216884.0013 EELEC = -2800912.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 83935.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526635.5256 EKtot = 532118.0884 EPtot = -2058753.6140 BOND = 22167.2256 ANGLE = 58435.7054 DIHED = 77296.0834 1-4 NB = 25638.4386 1-4 EEL = 341071.3649 VDWAALS = 215945.9425 EELEC = -2799308.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 83936.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526639.4967 EKtot = 533020.3451 EPtot = -2059659.8418 BOND = 22303.2952 ANGLE = 58985.3564 DIHED = 77400.5610 1-4 NB = 25612.1220 1-4 EEL = 340458.1103 VDWAALS = 218431.9780 EELEC = -2802851.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 83937.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526635.3743 EKtot = 532563.1820 EPtot = -2059198.5563 BOND = 22135.4508 ANGLE = 58502.1390 DIHED = 77192.6091 1-4 NB = 25670.4885 1-4 EEL = 341049.9968 VDWAALS = 216277.5646 EELEC = -2800026.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 83938.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526632.7510 EKtot = 532453.6693 EPtot = -2059086.4203 BOND = 22146.0204 ANGLE = 58624.4571 DIHED = 77394.8863 1-4 NB = 25584.0010 1-4 EEL = 340762.8059 VDWAALS = 216661.7912 EELEC = -2800260.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 83939.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526633.9045 EKtot = 532960.2678 EPtot = -2059594.1723 BOND = 21921.6035 ANGLE = 58706.2665 DIHED = 77351.5408 1-4 NB = 25647.3969 1-4 EEL = 340951.0965 VDWAALS = 216968.7312 EELEC = -2801140.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 83940.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526644.3683 EKtot = 532473.2638 EPtot = -2059117.6320 BOND = 22010.7866 ANGLE = 58509.2035 DIHED = 77330.5483 1-4 NB = 25607.5209 1-4 EEL = 340826.1701 VDWAALS = 215882.6716 EELEC = -2799284.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 83941.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526637.5313 EKtot = 532427.4451 EPtot = -2059064.9764 BOND = 22082.5522 ANGLE = 58563.0520 DIHED = 77335.4978 1-4 NB = 25629.8634 1-4 EEL = 341009.3819 VDWAALS = 216051.9539 EELEC = -2799737.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 83942.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526635.1935 EKtot = 531967.1697 EPtot = -2058602.3632 BOND = 21964.6769 ANGLE = 58874.3938 DIHED = 77401.3661 1-4 NB = 25730.5711 1-4 EEL = 341168.1499 VDWAALS = 217339.4742 EELEC = -2801080.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 83943.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526642.3117 EKtot = 533447.8534 EPtot = -2060090.1651 BOND = 22060.2274 ANGLE = 58326.5874 DIHED = 77510.9762 1-4 NB = 25788.6981 1-4 EEL = 340949.5800 VDWAALS = 215954.6887 EELEC = -2800680.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 83944.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526641.5297 EKtot = 532902.3821 EPtot = -2059543.9118 BOND = 21946.3494 ANGLE = 58929.8362 DIHED = 77398.5791 1-4 NB = 25648.1021 1-4 EEL = 341207.3570 VDWAALS = 216527.9647 EELEC = -2801202.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 83945.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526643.4517 EKtot = 533941.5787 EPtot = -2060585.0304 BOND = 22326.4386 ANGLE = 58307.6613 DIHED = 77478.3976 1-4 NB = 25660.2466 1-4 EEL = 341137.2812 VDWAALS = 217487.6662 EELEC = -2802982.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 83946.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526638.2817 EKtot = 532263.8181 EPtot = -2058902.0998 BOND = 22313.0865 ANGLE = 58831.4809 DIHED = 77230.0607 1-4 NB = 25749.0959 1-4 EEL = 341142.0618 VDWAALS = 216481.1571 EELEC = -2800649.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 83947.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526638.8096 EKtot = 532493.6668 EPtot = -2059132.4764 BOND = 22286.7803 ANGLE = 58400.1812 DIHED = 77302.3094 1-4 NB = 25744.4199 1-4 EEL = 341065.6448 VDWAALS = 216761.5323 EELEC = -2800693.3443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 83948.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526636.5802 EKtot = 532983.5793 EPtot = -2059620.1596 BOND = 22047.1252 ANGLE = 58689.2452 DIHED = 77320.8960 1-4 NB = 25669.9852 1-4 EEL = 341284.6025 VDWAALS = 216954.5253 EELEC = -2801586.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 83949.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526640.4719 EKtot = 533193.3094 EPtot = -2059833.7813 BOND = 21864.0000 ANGLE = 58591.1086 DIHED = 77247.7027 1-4 NB = 25662.6491 1-4 EEL = 341105.4913 VDWAALS = 217228.2384 EELEC = -2801532.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 83950.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526635.5185 EKtot = 533109.2534 EPtot = -2059744.7718 BOND = 22191.6490 ANGLE = 58202.3360 DIHED = 77202.5702 1-4 NB = 25852.5320 1-4 EEL = 341233.9877 VDWAALS = 216779.8868 EELEC = -2801207.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 83951.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526635.2006 EKtot = 533078.5745 EPtot = -2059713.7750 BOND = 22034.1111 ANGLE = 58543.0696 DIHED = 77422.5702 1-4 NB = 25663.8070 1-4 EEL = 341201.9813 VDWAALS = 217589.2240 EELEC = -2802168.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 83952.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526645.4885 EKtot = 533520.2759 EPtot = -2060165.7644 BOND = 22084.9404 ANGLE = 58514.6158 DIHED = 77133.4628 1-4 NB = 25613.9150 1-4 EEL = 341071.1137 VDWAALS = 217675.1825 EELEC = -2802258.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 83953.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526642.3842 EKtot = 533290.1599 EPtot = -2059932.5441 BOND = 21773.9412 ANGLE = 58311.8938 DIHED = 77411.3847 1-4 NB = 25697.3689 1-4 EEL = 341087.7172 VDWAALS = 216817.3152 EELEC = -2801032.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 83954.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526642.8133 EKtot = 533694.5057 EPtot = -2060337.3190 BOND = 21995.0107 ANGLE = 58561.1345 DIHED = 77335.0654 1-4 NB = 25605.6999 1-4 EEL = 341127.5563 VDWAALS = 216719.7240 EELEC = -2801681.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 83955.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526638.2577 EKtot = 533576.5065 EPtot = -2060214.7642 BOND = 22275.9066 ANGLE = 58217.0503 DIHED = 77286.9838 1-4 NB = 25635.0477 1-4 EEL = 340860.7502 VDWAALS = 218458.4798 EELEC = -2802948.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 83956.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526629.1207 EKtot = 532114.2123 EPtot = -2058743.3331 BOND = 22168.4131 ANGLE = 58585.7875 DIHED = 77488.6368 1-4 NB = 25666.5734 1-4 EEL = 340928.7218 VDWAALS = 217386.8430 EELEC = -2800968.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 83957.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526631.9128 EKtot = 533355.9555 EPtot = -2059987.8682 BOND = 22008.9500 ANGLE = 58614.2998 DIHED = 77442.1069 1-4 NB = 25618.4593 1-4 EEL = 341090.0683 VDWAALS = 218244.3742 EELEC = -2803006.1268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 83958.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526642.5043 EKtot = 533233.5270 EPtot = -2059876.0313 BOND = 22125.9389 ANGLE = 58426.8067 DIHED = 77390.0569 1-4 NB = 25555.6091 1-4 EEL = 341010.6985 VDWAALS = 216274.8197 EELEC = -2800659.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 83959.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526640.2530 EKtot = 533674.6668 EPtot = -2060314.9197 BOND = 21976.2888 ANGLE = 58380.7789 DIHED = 77434.6621 1-4 NB = 25744.1044 1-4 EEL = 341543.1887 VDWAALS = 216059.5444 EELEC = -2801453.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 83960.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526640.8446 EKtot = 532683.6059 EPtot = -2059324.4505 BOND = 22100.2769 ANGLE = 58722.0885 DIHED = 77288.6039 1-4 NB = 25681.5004 1-4 EEL = 341138.6679 VDWAALS = 217882.9872 EELEC = -2802138.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 83961.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526633.6208 EKtot = 532555.8882 EPtot = -2059189.5090 BOND = 22031.7660 ANGLE = 58412.1228 DIHED = 77618.5344 1-4 NB = 25574.3275 1-4 EEL = 340899.3826 VDWAALS = 216567.8566 EELEC = -2800293.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 83962.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526634.7344 EKtot = 532490.9526 EPtot = -2059125.6870 BOND = 22118.1952 ANGLE = 58675.8484 DIHED = 77340.9570 1-4 NB = 25595.7941 1-4 EEL = 341011.7360 VDWAALS = 215147.0037 EELEC = -2799015.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 83963.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526636.4429 EKtot = 532889.5270 EPtot = -2059525.9700 BOND = 21933.8148 ANGLE = 58388.6576 DIHED = 77300.9708 1-4 NB = 25676.1073 1-4 EEL = 341198.9977 VDWAALS = 217228.1602 EELEC = -2801252.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 83964.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526638.8673 EKtot = 532744.4842 EPtot = -2059383.3515 BOND = 21727.8439 ANGLE = 58336.1871 DIHED = 77436.7079 1-4 NB = 25759.5799 1-4 EEL = 341338.1597 VDWAALS = 217479.4953 EELEC = -2801461.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 83965.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526632.6062 EKtot = 532801.2116 EPtot = -2059433.8179 BOND = 22160.3315 ANGLE = 58471.2023 DIHED = 77356.1201 1-4 NB = 25830.1062 1-4 EEL = 340811.2190 VDWAALS = 217656.6707 EELEC = -2801719.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 83966.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526634.1781 EKtot = 532855.1607 EPtot = -2059489.3388 BOND = 22075.5179 ANGLE = 58311.6542 DIHED = 77288.1125 1-4 NB = 25509.6729 1-4 EEL = 341083.8798 VDWAALS = 217571.5156 EELEC = -2801329.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 83967.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526637.6340 EKtot = 533785.3564 EPtot = -2060422.9904 BOND = 22005.7984 ANGLE = 58597.7396 DIHED = 77365.5662 1-4 NB = 25604.3820 1-4 EEL = 341042.9261 VDWAALS = 216755.8460 EELEC = -2801795.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 83968.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526638.0784 EKtot = 533521.4700 EPtot = -2060159.5484 BOND = 22004.8058 ANGLE = 58426.8474 DIHED = 77246.1853 1-4 NB = 25660.8975 1-4 EEL = 341063.9826 VDWAALS = 216973.5846 EELEC = -2801535.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 83969.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526646.5287 EKtot = 533918.3020 EPtot = -2060564.8307 BOND = 21933.1663 ANGLE = 58422.6438 DIHED = 77244.3747 1-4 NB = 25574.8141 1-4 EEL = 341220.9149 VDWAALS = 216929.9235 EELEC = -2801890.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 83970.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526642.9304 EKtot = 532348.7468 EPtot = -2058991.6771 BOND = 22090.3300 ANGLE = 58307.6531 DIHED = 77492.0117 1-4 NB = 25746.4348 1-4 EEL = 341272.5799 VDWAALS = 216980.2795 EELEC = -2800880.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 83971.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526640.1903 EKtot = 532654.8638 EPtot = -2059295.0541 BOND = 22107.0955 ANGLE = 58666.6939 DIHED = 77474.2545 1-4 NB = 25527.9202 1-4 EEL = 340553.8729 VDWAALS = 217538.6655 EELEC = -2801163.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 83972.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526637.9079 EKtot = 532168.3865 EPtot = -2058806.2944 BOND = 22101.3888 ANGLE = 58492.4860 DIHED = 77322.8463 1-4 NB = 25748.4322 1-4 EEL = 341066.6873 VDWAALS = 216746.7590 EELEC = -2800284.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 83973.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526639.3915 EKtot = 533453.3072 EPtot = -2060092.6987 BOND = 21942.0673 ANGLE = 58763.4448 DIHED = 77453.0349 1-4 NB = 25711.5167 1-4 EEL = 341069.2249 VDWAALS = 217491.8578 EELEC = -2802523.8451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 83974.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526638.8951 EKtot = 533347.6380 EPtot = -2059986.5332 BOND = 22171.0472 ANGLE = 58283.7449 DIHED = 77624.6737 1-4 NB = 25587.7058 1-4 EEL = 340959.6589 VDWAALS = 218791.2643 EELEC = -2803404.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 83975.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526635.2253 EKtot = 532878.2912 EPtot = -2059513.5165 BOND = 22230.0478 ANGLE = 58611.2002 DIHED = 77462.2786 1-4 NB = 25541.2215 1-4 EEL = 341010.2420 VDWAALS = 216687.4836 EELEC = -2801055.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 83976.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526630.0292 EKtot = 532941.7085 EPtot = -2059571.7377 BOND = 22002.7694 ANGLE = 58727.6406 DIHED = 77491.7354 1-4 NB = 25749.4855 1-4 EEL = 341139.5715 VDWAALS = 217483.0453 EELEC = -2802165.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 83977.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526634.0842 EKtot = 532104.2234 EPtot = -2058738.3077 BOND = 22223.9974 ANGLE = 58562.5211 DIHED = 77410.2255 1-4 NB = 25604.6996 1-4 EEL = 340893.3649 VDWAALS = 216333.2600 EELEC = -2799766.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 83978.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526643.5928 EKtot = 533313.8369 EPtot = -2059957.4297 BOND = 22043.0443 ANGLE = 58513.4015 DIHED = 77461.1173 1-4 NB = 25693.4872 1-4 EEL = 340718.2259 VDWAALS = 216148.8992 EELEC = -2800535.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 83979.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526637.2640 EKtot = 532412.0049 EPtot = -2059049.2689 BOND = 21963.5705 ANGLE = 58965.3437 DIHED = 77543.6253 1-4 NB = 25629.6455 1-4 EEL = 341208.8714 VDWAALS = 216673.1336 EELEC = -2801033.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 83980.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526637.5578 EKtot = 533841.1110 EPtot = -2060478.6688 BOND = 22154.3956 ANGLE = 58259.8486 DIHED = 77425.6286 1-4 NB = 25569.0293 1-4 EEL = 340927.8699 VDWAALS = 216778.6730 EELEC = -2801594.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 83981.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526644.3924 EKtot = 534156.1823 EPtot = -2060800.5747 BOND = 22081.3669 ANGLE = 58155.2640 DIHED = 77355.9810 1-4 NB = 25736.3846 1-4 EEL = 340983.0261 VDWAALS = 218279.4598 EELEC = -2803392.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 83982.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526628.3574 EKtot = 532573.7372 EPtot = -2059202.0947 BOND = 22191.2074 ANGLE = 58641.6605 DIHED = 77400.2564 1-4 NB = 25452.1283 1-4 EEL = 341175.7083 VDWAALS = 218406.8733 EELEC = -2802469.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 83983.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526636.5966 EKtot = 533039.7346 EPtot = -2059676.3312 BOND = 22010.9258 ANGLE = 58541.1174 DIHED = 77525.9967 1-4 NB = 25634.4094 1-4 EEL = 340927.7380 VDWAALS = 218143.6283 EELEC = -2802460.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 83984.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526640.1259 EKtot = 534097.1341 EPtot = -2060737.2600 BOND = 22198.8596 ANGLE = 58599.6371 DIHED = 77470.1692 1-4 NB = 25644.8875 1-4 EEL = 341173.2384 VDWAALS = 216609.1258 EELEC = -2802433.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 83985.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526638.0751 EKtot = 532803.3427 EPtot = -2059441.4178 BOND = 21999.7100 ANGLE = 58795.8906 DIHED = 77313.7749 1-4 NB = 25653.8765 1-4 EEL = 341288.2092 VDWAALS = 216359.1910 EELEC = -2800852.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 83986.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526639.3640 EKtot = 532775.4645 EPtot = -2059414.8284 BOND = 22163.8265 ANGLE = 58599.1225 DIHED = 77272.8266 1-4 NB = 25756.6773 1-4 EEL = 341171.2864 VDWAALS = 214801.9795 EELEC = -2799180.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 83987.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526645.3033 EKtot = 532963.7200 EPtot = -2059609.0233 BOND = 22061.5129 ANGLE = 58506.7836 DIHED = 77411.9271 1-4 NB = 25603.7552 1-4 EEL = 341157.3545 VDWAALS = 218019.8572 EELEC = -2802370.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 83988.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526644.0309 EKtot = 532833.3659 EPtot = -2059477.3969 BOND = 22181.3758 ANGLE = 58626.0965 DIHED = 77340.6454 1-4 NB = 25593.9927 1-4 EEL = 340934.6003 VDWAALS = 217675.2537 EELEC = -2801829.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 83989.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526641.3146 EKtot = 532634.9114 EPtot = -2059276.2259 BOND = 22430.8790 ANGLE = 58534.2751 DIHED = 77412.2453 1-4 NB = 25671.2741 1-4 EEL = 341091.5645 VDWAALS = 216534.7325 EELEC = -2800951.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 83990.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526642.4156 EKtot = 533935.0777 EPtot = -2060577.4933 BOND = 22026.3966 ANGLE = 58606.9608 DIHED = 77405.7341 1-4 NB = 25682.5678 1-4 EEL = 341440.4834 VDWAALS = 217429.2952 EELEC = -2803168.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 83991.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526631.3604 EKtot = 532380.0188 EPtot = -2059011.3791 BOND = 22042.8673 ANGLE = 58643.1430 DIHED = 77433.4989 1-4 NB = 25748.2319 1-4 EEL = 341283.5398 VDWAALS = 216087.6480 EELEC = -2800250.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 83992.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526639.9250 EKtot = 533037.9864 EPtot = -2059677.9114 BOND = 22141.6249 ANGLE = 58455.9162 DIHED = 77531.0963 1-4 NB = 25637.6387 1-4 EEL = 341065.7843 VDWAALS = 216688.5841 EELEC = -2801198.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 83993.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526636.7503 EKtot = 533113.7956 EPtot = -2059750.5459 BOND = 22043.0544 ANGLE = 58398.6704 DIHED = 77425.7006 1-4 NB = 25627.0302 1-4 EEL = 341186.9680 VDWAALS = 218663.8663 EELEC = -2803095.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 83994.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526638.7184 EKtot = 533059.8774 EPtot = -2059698.5958 BOND = 21937.0065 ANGLE = 58468.9046 DIHED = 77495.3864 1-4 NB = 25712.6585 1-4 EEL = 341028.9992 VDWAALS = 216599.8366 EELEC = -2800941.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 83995.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526642.1336 EKtot = 533294.2371 EPtot = -2059936.3707 BOND = 22056.4072 ANGLE = 58573.3356 DIHED = 77411.6184 1-4 NB = 25555.3011 1-4 EEL = 341088.1101 VDWAALS = 215247.5481 EELEC = -2799868.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 83996.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526640.3437 EKtot = 532319.6224 EPtot = -2058959.9661 BOND = 21893.9010 ANGLE = 58620.0507 DIHED = 77527.7863 1-4 NB = 25649.0521 1-4 EEL = 341250.3015 VDWAALS = 216644.2188 EELEC = -2800545.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 83997.000 TEMP(K) = 349.36 PRESS = 0.0 Etot = -1526642.3443 EKtot = 534429.0773 EPtot = -2061071.4216 BOND = 22030.6767 ANGLE = 58645.3367 DIHED = 77402.9147 1-4 NB = 25723.1443 1-4 EEL = 341018.2585 VDWAALS = 217271.6186 EELEC = -2803163.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 83998.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526636.1589 EKtot = 533093.2433 EPtot = -2059729.4022 BOND = 21982.0777 ANGLE = 59012.2063 DIHED = 77328.0771 1-4 NB = 25584.8224 1-4 EEL = 341058.0495 VDWAALS = 217431.0919 EELEC = -2802125.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 83999.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526639.7342 EKtot = 532962.9396 EPtot = -2059602.6738 BOND = 22205.9789 ANGLE = 58687.9235 DIHED = 77451.3089 1-4 NB = 25518.4329 1-4 EEL = 341257.0822 VDWAALS = 217200.3337 EELEC = -2801923.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 84000.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526639.5628 EKtot = 533499.3242 EPtot = -2060138.8870 BOND = 22178.4611 ANGLE = 58481.8405 DIHED = 77236.2508 1-4 NB = 25670.5880 1-4 EEL = 340986.8525 VDWAALS = 217598.5895 EELEC = -2802291.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 84001.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526637.7725 EKtot = 532180.6772 EPtot = -2058818.4496 BOND = 22001.6099 ANGLE = 58523.6619 DIHED = 77618.2672 1-4 NB = 25580.0570 1-4 EEL = 341225.8375 VDWAALS = 216956.8279 EELEC = -2800724.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 84002.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526635.7580 EKtot = 532900.9198 EPtot = -2059536.6778 BOND = 22044.9231 ANGLE = 58346.5710 DIHED = 77567.6038 1-4 NB = 25678.0542 1-4 EEL = 340994.7811 VDWAALS = 217442.7100 EELEC = -2801611.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 84003.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526635.9746 EKtot = 532689.1402 EPtot = -2059325.1148 BOND = 22080.3209 ANGLE = 58433.1899 DIHED = 77401.6089 1-4 NB = 25751.2974 1-4 EEL = 341235.0056 VDWAALS = 216203.6154 EELEC = -2800430.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 84004.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526636.4397 EKtot = 532574.9846 EPtot = -2059211.4243 BOND = 22092.3830 ANGLE = 58394.8727 DIHED = 77503.0499 1-4 NB = 25658.7911 1-4 EEL = 340871.6078 VDWAALS = 216421.4554 EELEC = -2800153.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 84005.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526637.6147 EKtot = 533631.4848 EPtot = -2060269.0994 BOND = 22162.2315 ANGLE = 58315.8017 DIHED = 77422.6020 1-4 NB = 25623.0817 1-4 EEL = 341201.4132 VDWAALS = 218738.4234 EELEC = -2803732.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 84006.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526638.4767 EKtot = 533192.2442 EPtot = -2059830.7209 BOND = 22035.2370 ANGLE = 58492.8442 DIHED = 77293.2770 1-4 NB = 25583.9160 1-4 EEL = 340850.9741 VDWAALS = 215599.5381 EELEC = -2799686.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 84007.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526636.7093 EKtot = 532229.6387 EPtot = -2058866.3480 BOND = 22118.2355 ANGLE = 58783.3999 DIHED = 77273.7203 1-4 NB = 25738.7612 1-4 EEL = 340983.4418 VDWAALS = 215246.8961 EELEC = -2799010.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 84008.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526639.2433 EKtot = 533370.7270 EPtot = -2060009.9704 BOND = 22145.7327 ANGLE = 58429.0050 DIHED = 77400.8401 1-4 NB = 25575.4088 1-4 EEL = 341059.5439 VDWAALS = 217048.3574 EELEC = -2801668.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 84009.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526643.6204 EKtot = 533920.0190 EPtot = -2060563.6393 BOND = 22169.3940 ANGLE = 58536.2226 DIHED = 77261.7904 1-4 NB = 25572.3280 1-4 EEL = 340814.0335 VDWAALS = 216907.9655 EELEC = -2801825.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 84010.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526642.2822 EKtot = 533721.5490 EPtot = -2060363.8312 BOND = 21856.3296 ANGLE = 58216.4343 DIHED = 77514.3215 1-4 NB = 25743.4032 1-4 EEL = 340934.1890 VDWAALS = 217857.3779 EELEC = -2802485.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 84011.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526642.2178 EKtot = 533070.0774 EPtot = -2059712.2951 BOND = 21905.5980 ANGLE = 58587.9566 DIHED = 77414.0581 1-4 NB = 25693.2332 1-4 EEL = 341064.3097 VDWAALS = 217095.4387 EELEC = -2801472.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 84012.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526637.8467 EKtot = 532535.0395 EPtot = -2059172.8861 BOND = 22319.6693 ANGLE = 58269.6369 DIHED = 77467.7995 1-4 NB = 25732.0212 1-4 EEL = 341266.5185 VDWAALS = 217865.2449 EELEC = -2802093.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 84013.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526635.3339 EKtot = 532395.5295 EPtot = -2059030.8633 BOND = 22147.0301 ANGLE = 58469.7667 DIHED = 77352.0928 1-4 NB = 25674.1735 1-4 EEL = 340922.3378 VDWAALS = 216048.3871 EELEC = -2799644.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 84014.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526637.2392 EKtot = 532752.3739 EPtot = -2059389.6131 BOND = 22182.9588 ANGLE = 58755.0146 DIHED = 77239.9482 1-4 NB = 25699.3027 1-4 EEL = 340906.5924 VDWAALS = 217051.2921 EELEC = -2801224.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 84015.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526638.1075 EKtot = 533459.1823 EPtot = -2060097.2898 BOND = 21850.8681 ANGLE = 58696.1043 DIHED = 77393.9974 1-4 NB = 25668.5216 1-4 EEL = 341422.8557 VDWAALS = 216037.7884 EELEC = -2801167.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 84016.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526641.5843 EKtot = 533539.3152 EPtot = -2060180.8995 BOND = 22156.3043 ANGLE = 58655.4989 DIHED = 77289.3711 1-4 NB = 25592.1827 1-4 EEL = 340676.6748 VDWAALS = 217122.9417 EELEC = -2801673.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 84017.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526639.6218 EKtot = 532811.4494 EPtot = -2059451.0711 BOND = 21970.1058 ANGLE = 58734.7248 DIHED = 77355.7247 1-4 NB = 25677.6862 1-4 EEL = 341121.5747 VDWAALS = 218256.4430 EELEC = -2802567.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 84018.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526642.3999 EKtot = 533960.1329 EPtot = -2060602.5328 BOND = 22151.7505 ANGLE = 58283.7002 DIHED = 77288.9603 1-4 NB = 25670.2006 1-4 EEL = 341208.4780 VDWAALS = 217082.2239 EELEC = -2802287.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 84019.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526638.2785 EKtot = 533874.5262 EPtot = -2060512.8047 BOND = 22081.7147 ANGLE = 58554.8469 DIHED = 77464.2804 1-4 NB = 25645.5680 1-4 EEL = 340890.9906 VDWAALS = 217511.3016 EELEC = -2802661.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 84020.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526630.7512 EKtot = 533279.6347 EPtot = -2059910.3859 BOND = 22126.9277 ANGLE = 58647.2288 DIHED = 77354.4103 1-4 NB = 25660.5684 1-4 EEL = 340892.9946 VDWAALS = 216721.3162 EELEC = -2801313.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 84021.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526634.7366 EKtot = 531775.0840 EPtot = -2058409.8206 BOND = 22154.5569 ANGLE = 58527.8425 DIHED = 77375.4561 1-4 NB = 25697.3294 1-4 EEL = 341109.7481 VDWAALS = 217077.6798 EELEC = -2800352.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 84022.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526633.7720 EKtot = 533742.0618 EPtot = -2060375.8338 BOND = 22099.8746 ANGLE = 58626.8314 DIHED = 77497.4868 1-4 NB = 25794.3926 1-4 EEL = 341250.9533 VDWAALS = 217715.0415 EELEC = -2803360.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 84023.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526639.2753 EKtot = 533127.0237 EPtot = -2059766.2990 BOND = 22160.4732 ANGLE = 58433.2818 DIHED = 77500.6853 1-4 NB = 25680.1246 1-4 EEL = 341256.0106 VDWAALS = 217327.6760 EELEC = -2802124.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 84024.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526648.5333 EKtot = 532767.2286 EPtot = -2059415.7619 BOND = 21878.3550 ANGLE = 58548.0257 DIHED = 77414.7860 1-4 NB = 25721.6903 1-4 EEL = 341064.8001 VDWAALS = 217899.2898 EELEC = -2801942.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 84025.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526639.6677 EKtot = 533276.9227 EPtot = -2059916.5904 BOND = 22257.2160 ANGLE = 58651.0894 DIHED = 77326.2798 1-4 NB = 25546.0180 1-4 EEL = 341031.1932 VDWAALS = 217386.3716 EELEC = -2802114.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 84026.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526641.3318 EKtot = 533019.0238 EPtot = -2059660.3556 BOND = 22064.9717 ANGLE = 58427.9267 DIHED = 77536.5445 1-4 NB = 25737.4577 1-4 EEL = 341124.9063 VDWAALS = 217571.0988 EELEC = -2802123.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 84027.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526638.8835 EKtot = 532525.5235 EPtot = -2059164.4070 BOND = 21997.8235 ANGLE = 58356.3538 DIHED = 77387.9538 1-4 NB = 25677.0926 1-4 EEL = 340854.0913 VDWAALS = 217745.1832 EELEC = -2801182.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 84028.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526633.2413 EKtot = 532471.2816 EPtot = -2059104.5229 BOND = 22155.0820 ANGLE = 58545.0939 DIHED = 77418.6730 1-4 NB = 25679.8676 1-4 EEL = 340818.3705 VDWAALS = 216772.6965 EELEC = -2800494.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 84029.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526637.8684 EKtot = 533348.0816 EPtot = -2059985.9499 BOND = 22098.4265 ANGLE = 58741.9474 DIHED = 77399.1073 1-4 NB = 25648.8342 1-4 EEL = 341025.3018 VDWAALS = 217922.4076 EELEC = -2802821.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 84030.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526638.3129 EKtot = 532573.1545 EPtot = -2059211.4674 BOND = 22201.2315 ANGLE = 58528.6107 DIHED = 77224.1596 1-4 NB = 25674.0103 1-4 EEL = 340869.3677 VDWAALS = 218299.3428 EELEC = -2802008.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 84031.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526638.7087 EKtot = 533929.6490 EPtot = -2060568.3577 BOND = 21726.0749 ANGLE = 58840.5342 DIHED = 77338.3793 1-4 NB = 25805.0975 1-4 EEL = 341091.3705 VDWAALS = 216616.9471 EELEC = -2801986.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 84032.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526639.7835 EKtot = 532804.2847 EPtot = -2059444.0682 BOND = 22106.5301 ANGLE = 58529.5146 DIHED = 77535.9540 1-4 NB = 25649.1736 1-4 EEL = 340924.1800 VDWAALS = 217459.2008 EELEC = -2801648.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 84033.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526635.8736 EKtot = 532761.7405 EPtot = -2059397.6141 BOND = 22084.1711 ANGLE = 58478.2239 DIHED = 77467.2784 1-4 NB = 25621.6810 1-4 EEL = 340985.0930 VDWAALS = 216398.3897 EELEC = -2800432.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 84034.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526636.0819 EKtot = 532566.0664 EPtot = -2059202.1484 BOND = 22120.6188 ANGLE = 58758.2926 DIHED = 77406.4946 1-4 NB = 25720.9412 1-4 EEL = 341223.8933 VDWAALS = 216634.6252 EELEC = -2801067.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 84035.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526640.3025 EKtot = 532964.2512 EPtot = -2059604.5536 BOND = 22126.4641 ANGLE = 58692.9737 DIHED = 77555.6212 1-4 NB = 25616.0791 1-4 EEL = 341185.8802 VDWAALS = 217221.0035 EELEC = -2802002.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 84036.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526638.5030 EKtot = 533825.5107 EPtot = -2060464.0137 BOND = 22023.7879 ANGLE = 58443.8922 DIHED = 77441.1863 1-4 NB = 25760.7027 1-4 EEL = 340988.6961 VDWAALS = 216691.1968 EELEC = -2801813.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 84037.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526632.2135 EKtot = 532715.6882 EPtot = -2059347.9017 BOND = 22267.1324 ANGLE = 58859.3091 DIHED = 77264.9251 1-4 NB = 25672.5109 1-4 EEL = 340815.6088 VDWAALS = 218745.5468 EELEC = -2802972.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 84038.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526643.2425 EKtot = 533291.2171 EPtot = -2059934.4596 BOND = 22285.2849 ANGLE = 58614.5961 DIHED = 77385.9021 1-4 NB = 25547.1152 1-4 EEL = 340876.2391 VDWAALS = 217510.4733 EELEC = -2802154.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 84039.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526641.0015 EKtot = 532641.6023 EPtot = -2059282.6038 BOND = 22025.9870 ANGLE = 58644.0389 DIHED = 77456.5736 1-4 NB = 25780.3548 1-4 EEL = 341154.1280 VDWAALS = 217084.1164 EELEC = -2801427.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 84040.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526646.6386 EKtot = 532923.9842 EPtot = -2059570.6228 BOND = 21955.9209 ANGLE = 58750.1272 DIHED = 77520.0405 1-4 NB = 25629.0387 1-4 EEL = 340792.7447 VDWAALS = 216843.3085 EELEC = -2801061.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 84041.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526641.5145 EKtot = 533008.5887 EPtot = -2059650.1032 BOND = 22219.5214 ANGLE = 58868.4248 DIHED = 77375.0324 1-4 NB = 25713.0418 1-4 EEL = 341054.2637 VDWAALS = 216769.7093 EELEC = -2801650.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 84042.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526640.3335 EKtot = 533048.2418 EPtot = -2059688.5753 BOND = 22190.5811 ANGLE = 58749.3604 DIHED = 77267.6395 1-4 NB = 25737.4453 1-4 EEL = 341357.1945 VDWAALS = 216528.8728 EELEC = -2801519.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 84043.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526639.2227 EKtot = 532531.5136 EPtot = -2059170.7363 BOND = 22123.4064 ANGLE = 58545.9060 DIHED = 77498.2524 1-4 NB = 25678.5522 1-4 EEL = 341263.6290 VDWAALS = 216959.3840 EELEC = -2801239.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 84044.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526636.8546 EKtot = 533121.5426 EPtot = -2059758.3972 BOND = 21977.3344 ANGLE = 58773.8865 DIHED = 77479.2831 1-4 NB = 25674.0800 1-4 EEL = 341163.4322 VDWAALS = 217706.6471 EELEC = -2802533.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 84045.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526636.0118 EKtot = 533274.8003 EPtot = -2059910.8121 BOND = 22048.2620 ANGLE = 58770.3153 DIHED = 77384.8783 1-4 NB = 25669.1133 1-4 EEL = 341084.8479 VDWAALS = 216998.4073 EELEC = -2801866.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 84046.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526636.9786 EKtot = 533471.5610 EPtot = -2060108.5396 BOND = 22029.0094 ANGLE = 58893.1868 DIHED = 77274.9349 1-4 NB = 25689.0171 1-4 EEL = 341279.2029 VDWAALS = 217542.3730 EELEC = -2802816.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 84047.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526641.8099 EKtot = 533567.0001 EPtot = -2060208.8099 BOND = 22180.2543 ANGLE = 58674.1895 DIHED = 77337.2673 1-4 NB = 25637.1231 1-4 EEL = 341142.6021 VDWAALS = 217938.1228 EELEC = -2803118.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 84048.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526644.5506 EKtot = 532746.2442 EPtot = -2059390.7948 BOND = 22071.9851 ANGLE = 58480.6195 DIHED = 77313.8535 1-4 NB = 25685.9510 1-4 EEL = 341329.6260 VDWAALS = 216896.3473 EELEC = -2801169.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 84049.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526637.7242 EKtot = 532436.5822 EPtot = -2059074.3064 BOND = 22293.4828 ANGLE = 58784.8653 DIHED = 77513.9504 1-4 NB = 25611.3311 1-4 EEL = 341004.1967 VDWAALS = 216435.5462 EELEC = -2800717.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 84050.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526637.2355 EKtot = 532024.2361 EPtot = -2058661.4715 BOND = 22120.9474 ANGLE = 58502.6403 DIHED = 77490.9279 1-4 NB = 25556.4894 1-4 EEL = 341287.1524 VDWAALS = 217024.4214 EELEC = -2800644.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 84051.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526635.8974 EKtot = 533348.1042 EPtot = -2059984.0017 BOND = 21979.4350 ANGLE = 58999.7451 DIHED = 77532.6483 1-4 NB = 25566.2722 1-4 EEL = 340875.7855 VDWAALS = 217782.1609 EELEC = -2802720.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 84052.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526639.3553 EKtot = 532937.4552 EPtot = -2059576.8106 BOND = 22112.7522 ANGLE = 58304.4861 DIHED = 77532.0260 1-4 NB = 25630.5673 1-4 EEL = 341208.6157 VDWAALS = 217974.7203 EELEC = -2802339.9781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 84053.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526637.1581 EKtot = 532380.0682 EPtot = -2059017.2264 BOND = 22319.9398 ANGLE = 58247.5683 DIHED = 77435.9586 1-4 NB = 25577.4897 1-4 EEL = 340964.8510 VDWAALS = 216868.1696 EELEC = -2800431.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 84054.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526639.1130 EKtot = 533495.0711 EPtot = -2060134.1841 BOND = 22097.9698 ANGLE = 58363.6086 DIHED = 77504.3696 1-4 NB = 25648.5688 1-4 EEL = 341242.1003 VDWAALS = 216577.9796 EELEC = -2801568.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 84055.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526639.8493 EKtot = 532820.5701 EPtot = -2059460.4194 BOND = 22001.4950 ANGLE = 58460.7335 DIHED = 77528.4432 1-4 NB = 25641.1309 1-4 EEL = 341061.0102 VDWAALS = 218751.7875 EELEC = -2802905.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 84056.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526637.8155 EKtot = 533683.0377 EPtot = -2060320.8532 BOND = 22048.1826 ANGLE = 58312.9949 DIHED = 77335.6786 1-4 NB = 25676.7987 1-4 EEL = 341248.5883 VDWAALS = 217795.7015 EELEC = -2802738.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 84057.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526639.7679 EKtot = 533169.1500 EPtot = -2059808.9179 BOND = 21939.6825 ANGLE = 58567.8744 DIHED = 77581.3070 1-4 NB = 25579.8861 1-4 EEL = 341013.5331 VDWAALS = 217513.2571 EELEC = -2802004.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 84058.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526642.1998 EKtot = 533745.0727 EPtot = -2060387.2725 BOND = 21919.6637 ANGLE = 58686.3843 DIHED = 77498.4677 1-4 NB = 25596.1317 1-4 EEL = 340962.4364 VDWAALS = 217178.2980 EELEC = -2802228.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 84059.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526635.5262 EKtot = 532677.0630 EPtot = -2059312.5893 BOND = 22289.8336 ANGLE = 58386.7456 DIHED = 77563.4188 1-4 NB = 25728.9873 1-4 EEL = 341043.8912 VDWAALS = 216991.9260 EELEC = -2801317.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 84060.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526642.5100 EKtot = 533171.5690 EPtot = -2059814.0789 BOND = 21956.9786 ANGLE = 58282.4689 DIHED = 77424.3786 1-4 NB = 25648.0753 1-4 EEL = 341253.7489 VDWAALS = 217216.7132 EELEC = -2801596.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 84061.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526642.8528 EKtot = 533644.6840 EPtot = -2060287.5368 BOND = 22130.9243 ANGLE = 58438.8337 DIHED = 77339.1077 1-4 NB = 25734.7387 1-4 EEL = 341033.9634 VDWAALS = 216158.3359 EELEC = -2801123.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 84062.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526638.1307 EKtot = 532107.5760 EPtot = -2058745.7067 BOND = 22134.3239 ANGLE = 58537.9317 DIHED = 77308.4705 1-4 NB = 25788.1874 1-4 EEL = 341282.9059 VDWAALS = 216351.9590 EELEC = -2800149.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 84063.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526638.9765 EKtot = 532596.2645 EPtot = -2059235.2410 BOND = 22204.4107 ANGLE = 59036.7850 DIHED = 77378.3634 1-4 NB = 25553.7108 1-4 EEL = 340824.8618 VDWAALS = 216919.4757 EELEC = -2801152.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 84064.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526642.1622 EKtot = 533691.1617 EPtot = -2060333.3239 BOND = 21994.7436 ANGLE = 58606.4560 DIHED = 77638.2568 1-4 NB = 25629.6573 1-4 EEL = 340912.9433 VDWAALS = 218365.5279 EELEC = -2803480.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 84065.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526641.1487 EKtot = 532614.0479 EPtot = -2059255.1966 BOND = 22080.0921 ANGLE = 58692.1063 DIHED = 77662.4091 1-4 NB = 25661.7963 1-4 EEL = 341089.7955 VDWAALS = 218473.7762 EELEC = -2802915.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 84066.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526640.8068 EKtot = 533079.7313 EPtot = -2059720.5381 BOND = 21944.3881 ANGLE = 58742.8721 DIHED = 77486.4839 1-4 NB = 25812.2439 1-4 EEL = 341017.3982 VDWAALS = 216582.8899 EELEC = -2801306.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 84067.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526636.7459 EKtot = 532955.9680 EPtot = -2059592.7140 BOND = 21982.2570 ANGLE = 58625.0957 DIHED = 77316.6084 1-4 NB = 25812.6564 1-4 EEL = 341382.7656 VDWAALS = 216494.4048 EELEC = -2801206.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 84068.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526635.2745 EKtot = 532067.8820 EPtot = -2058703.1565 BOND = 22066.5569 ANGLE = 58594.4732 DIHED = 77422.0721 1-4 NB = 25639.7182 1-4 EEL = 341131.5885 VDWAALS = 217729.5274 EELEC = -2801287.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 84069.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526635.1934 EKtot = 533109.6859 EPtot = -2059744.8793 BOND = 22081.3009 ANGLE = 58833.9508 DIHED = 77235.9503 1-4 NB = 25660.0045 1-4 EEL = 340872.7103 VDWAALS = 217976.9797 EELEC = -2802405.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 84070.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526636.6572 EKtot = 533829.6164 EPtot = -2060466.2735 BOND = 21973.7688 ANGLE = 58454.3446 DIHED = 77464.1573 1-4 NB = 25655.9648 1-4 EEL = 340901.3991 VDWAALS = 217654.5048 EELEC = -2802570.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 84071.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526632.8736 EKtot = 532027.8246 EPtot = -2058660.6982 BOND = 21898.5960 ANGLE = 58911.6505 DIHED = 77551.6368 1-4 NB = 25669.0899 1-4 EEL = 340983.6377 VDWAALS = 216902.5967 EELEC = -2800577.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 84072.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526636.3335 EKtot = 533508.4573 EPtot = -2060144.7908 BOND = 22037.0652 ANGLE = 58540.3671 DIHED = 77360.5342 1-4 NB = 25613.0911 1-4 EEL = 340973.4759 VDWAALS = 217017.0123 EELEC = -2801686.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 84073.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526640.3989 EKtot = 533511.5442 EPtot = -2060151.9431 BOND = 22182.4780 ANGLE = 58534.6592 DIHED = 77267.5188 1-4 NB = 25621.3531 1-4 EEL = 340934.4182 VDWAALS = 218287.7133 EELEC = -2802980.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 84074.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526636.8683 EKtot = 532310.6412 EPtot = -2058947.5095 BOND = 22189.9281 ANGLE = 58462.5901 DIHED = 77380.4105 1-4 NB = 25584.5225 1-4 EEL = 340946.0007 VDWAALS = 217176.6796 EELEC = -2800687.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 84075.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526634.6674 EKtot = 532548.8776 EPtot = -2059183.5450 BOND = 22283.3296 ANGLE = 58513.2804 DIHED = 77464.7502 1-4 NB = 25596.4035 1-4 EEL = 341049.4904 VDWAALS = 217325.0890 EELEC = -2801415.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 84076.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526640.3650 EKtot = 533787.3774 EPtot = -2060427.7424 BOND = 21981.3020 ANGLE = 58377.8071 DIHED = 77279.0286 1-4 NB = 25732.9928 1-4 EEL = 341105.5215 VDWAALS = 217698.7698 EELEC = -2802603.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 84077.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526635.5224 EKtot = 532546.1715 EPtot = -2059181.6939 BOND = 22176.4879 ANGLE = 58751.7505 DIHED = 77537.2846 1-4 NB = 25716.2402 1-4 EEL = 340978.0383 VDWAALS = 217180.7705 EELEC = -2801522.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 84078.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526635.8912 EKtot = 533088.1567 EPtot = -2059724.0479 BOND = 21819.5155 ANGLE = 58725.3152 DIHED = 77454.3341 1-4 NB = 25713.9043 1-4 EEL = 340953.9418 VDWAALS = 217512.8042 EELEC = -2801903.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 84079.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526636.9939 EKtot = 533166.0102 EPtot = -2059803.0041 BOND = 22036.5398 ANGLE = 58247.0645 DIHED = 77633.7971 1-4 NB = 25620.0172 1-4 EEL = 341042.2381 VDWAALS = 217996.5542 EELEC = -2802379.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 84080.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526638.5853 EKtot = 533366.5834 EPtot = -2060005.1687 BOND = 21881.4466 ANGLE = 58319.2044 DIHED = 77455.8314 1-4 NB = 25641.3725 1-4 EEL = 340999.8808 VDWAALS = 217517.9661 EELEC = -2801820.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 84081.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526632.6052 EKtot = 532359.4035 EPtot = -2058992.0087 BOND = 22041.6741 ANGLE = 58447.7313 DIHED = 77486.9861 1-4 NB = 25682.8984 1-4 EEL = 340794.9694 VDWAALS = 216687.3008 EELEC = -2800133.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 84082.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526636.6155 EKtot = 533878.7688 EPtot = -2060515.3843 BOND = 22247.1659 ANGLE = 58281.0639 DIHED = 77202.7324 1-4 NB = 25597.6460 1-4 EEL = 340816.5947 VDWAALS = 217270.9531 EELEC = -2801931.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 84083.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526636.5143 EKtot = 532995.5939 EPtot = -2059632.1082 BOND = 21934.9311 ANGLE = 58359.6623 DIHED = 77644.9486 1-4 NB = 25877.4978 1-4 EEL = 341233.0355 VDWAALS = 216150.6852 EELEC = -2800832.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 84084.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526633.1548 EKtot = 532850.3383 EPtot = -2059483.4931 BOND = 21912.4958 ANGLE = 58548.2698 DIHED = 77397.7407 1-4 NB = 25664.8052 1-4 EEL = 341096.3276 VDWAALS = 216769.9334 EELEC = -2800873.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 84085.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526639.5547 EKtot = 533777.5120 EPtot = -2060417.0666 BOND = 22393.3769 ANGLE = 58106.9156 DIHED = 77495.4335 1-4 NB = 25586.3735 1-4 EEL = 340745.3684 VDWAALS = 217019.0039 EELEC = -2801763.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 84086.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526639.0635 EKtot = 533071.9838 EPtot = -2059711.0473 BOND = 21843.5935 ANGLE = 58636.3688 DIHED = 77274.3492 1-4 NB = 25697.8448 1-4 EEL = 341135.0477 VDWAALS = 217234.7663 EELEC = -2801533.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 84087.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526634.3866 EKtot = 532265.3775 EPtot = -2058899.7641 BOND = 21896.7493 ANGLE = 58774.3421 DIHED = 77300.9284 1-4 NB = 25588.1235 1-4 EEL = 341096.3388 VDWAALS = 218327.8688 EELEC = -2801884.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 84088.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526638.6282 EKtot = 533088.7708 EPtot = -2059727.3990 BOND = 22025.9805 ANGLE = 58623.0027 DIHED = 77312.2084 1-4 NB = 25646.0620 1-4 EEL = 340923.4452 VDWAALS = 217518.5684 EELEC = -2801776.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 84089.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526631.2580 EKtot = 532709.1567 EPtot = -2059340.4146 BOND = 22082.8183 ANGLE = 58709.4355 DIHED = 77400.0213 1-4 NB = 25566.8093 1-4 EEL = 341058.9657 VDWAALS = 217756.2383 EELEC = -2801914.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 84090.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526636.8062 EKtot = 533136.4246 EPtot = -2059773.2307 BOND = 22062.1651 ANGLE = 58708.9867 DIHED = 77536.2067 1-4 NB = 25678.4264 1-4 EEL = 340966.4212 VDWAALS = 218284.3487 EELEC = -2803009.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 84091.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526640.8426 EKtot = 533364.3389 EPtot = -2060005.1814 BOND = 21944.3517 ANGLE = 58443.5242 DIHED = 77276.8002 1-4 NB = 25687.3144 1-4 EEL = 341116.8404 VDWAALS = 216592.3466 EELEC = -2801066.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 84092.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526641.1619 EKtot = 532944.9525 EPtot = -2059586.1145 BOND = 22151.1410 ANGLE = 58587.0551 DIHED = 77384.1363 1-4 NB = 25601.4663 1-4 EEL = 340972.6343 VDWAALS = 216545.6797 EELEC = -2800828.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 84093.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526636.2882 EKtot = 532569.2897 EPtot = -2059205.5780 BOND = 22011.1159 ANGLE = 59096.1164 DIHED = 77285.1290 1-4 NB = 25624.2924 1-4 EEL = 340799.6464 VDWAALS = 217098.2978 EELEC = -2801120.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 84094.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526634.7712 EKtot = 532526.7981 EPtot = -2059161.5693 BOND = 22210.0060 ANGLE = 59142.4932 DIHED = 77403.6795 1-4 NB = 25513.7753 1-4 EEL = 340976.8526 VDWAALS = 217515.7467 EELEC = -2801924.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 84095.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526634.9659 EKtot = 533461.7073 EPtot = -2060096.6732 BOND = 22223.8942 ANGLE = 58387.0767 DIHED = 77624.5500 1-4 NB = 25699.2959 1-4 EEL = 340767.5862 VDWAALS = 218036.4367 EELEC = -2802835.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 84096.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526636.9392 EKtot = 532212.4500 EPtot = -2058849.3892 BOND = 22054.9852 ANGLE = 58489.9171 DIHED = 77478.9330 1-4 NB = 25648.3807 1-4 EEL = 341085.6523 VDWAALS = 217497.4474 EELEC = -2801104.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 84097.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526640.2411 EKtot = 533032.5416 EPtot = -2059672.7827 BOND = 22120.4586 ANGLE = 58526.2709 DIHED = 77341.2867 1-4 NB = 25615.9348 1-4 EEL = 341103.9003 VDWAALS = 217578.1931 EELEC = -2801958.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 84098.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526639.1472 EKtot = 533298.0650 EPtot = -2059937.2123 BOND = 21792.3084 ANGLE = 58648.8168 DIHED = 77297.2651 1-4 NB = 25567.3227 1-4 EEL = 341167.4239 VDWAALS = 214820.7244 EELEC = -2799231.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 84099.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526634.4024 EKtot = 534077.7958 EPtot = -2060712.1981 BOND = 21816.6811 ANGLE = 58780.2896 DIHED = 77622.2887 1-4 NB = 25620.4410 1-4 EEL = 340951.3216 VDWAALS = 217574.8233 EELEC = -2803078.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 84100.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526635.4672 EKtot = 532586.7990 EPtot = -2059222.2661 BOND = 22172.9904 ANGLE = 58546.5606 DIHED = 77394.9596 1-4 NB = 25612.7511 1-4 EEL = 340911.7220 VDWAALS = 216747.1866 EELEC = -2800608.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 84100.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526642.1865 EKtot = 533041.6984 EPtot = -2059683.8850 BOND = 22077.3023 ANGLE = 58564.8871 DIHED = 77370.8445 1-4 NB = 25657.7007 1-4 EEL = 341079.8365 VDWAALS = 217141.7312 EELEC = -2801576.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 84100.000 TEMP(K) = 0.33 PRESS = 0.0 Etot = 4.8915 EKtot = 501.4313 EPtot = 502.6700 BOND = 131.3667 ANGLE = 192.1138 DIHED = 106.2426 1-4 NB = 74.1449 1-4 EEL = 182.5179 VDWAALS = 735.8987 EELEC = 957.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.0908 Ewald error estimate: 0.2022E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11754.93 25.65 | Nonbond 31991.55 69.81 | Bond 11.87 0.03 | Angle 96.89 0.21 | Dihedral 383.02 0.84 | Shake 801.96 1.75 | RunMD 787.71 1.72 | Other 0.63 0.00 | ------------------------------ | Total 45828.57 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4368.47 9.53 | Build List 1483.41 3.24 | --------------------------------- | Total 5851.88 12.77 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16448.18 35.89 | Exclude Masked 447.44 0.98 | Other 1478.58 3.23 | --------------------------------- | Total 18374.20 40.09 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 519.25 1.13 | Grid Charges 546.93 1.19 | Scalar Sum 1976.94 4.31 | Gradient Sum 814.14 1.78 | FFT 3673.15 8.01 | --------------------------------- | Total 7530.41 16.43 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.07 0.48 | Image Reassign 14.83 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.66 0.51 | Master Setup CPU time: 5.92 seconds | Master NonSetup CPU time: 47780.49 seconds | Master Total CPU time: 47786.41 seconds 13.27 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47873 seconds | Master Total wall time: 47879 seconds 13.30 hours