------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/20/2009 at 15:05:37 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod64.out | INPCRD: 116_1XCK_apo_temp350_prod63.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod64.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod64.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 = 82600.000 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) = 82601.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526675.7846 EKtot = 533516.7461 EPtot = -2060192.5308 BOND = 21717.8246 ANGLE = 58251.4004 DIHED = 77533.0995 1-4 NB = 25599.4978 1-4 EEL = 341410.8926 VDWAALS = 216441.7412 EELEC = -2801146.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 82602.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526672.8554 EKtot = 533120.4589 EPtot = -2059793.3144 BOND = 22128.6293 ANGLE = 58680.9374 DIHED = 77303.9147 1-4 NB = 25634.3550 1-4 EEL = 341195.3113 VDWAALS = 216167.1101 EELEC = -2800903.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 82603.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526670.7607 EKtot = 532883.4817 EPtot = -2059554.2423 BOND = 22190.7568 ANGLE = 58689.1068 DIHED = 77463.9978 1-4 NB = 25557.7105 1-4 EEL = 340717.8225 VDWAALS = 217310.0141 EELEC = -2801483.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 82604.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526676.5714 EKtot = 533278.5822 EPtot = -2059955.1536 BOND = 22142.9073 ANGLE = 58745.0626 DIHED = 77404.6645 1-4 NB = 25605.0130 1-4 EEL = 340775.6925 VDWAALS = 217941.1409 EELEC = -2802569.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 82605.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526668.9246 EKtot = 532334.4843 EPtot = -2059003.4089 BOND = 22142.0775 ANGLE = 58612.9861 DIHED = 77359.1200 1-4 NB = 25626.7730 1-4 EEL = 340976.4157 VDWAALS = 217290.3366 EELEC = -2801011.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 82606.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526674.3069 EKtot = 534110.0753 EPtot = -2060784.3822 BOND = 22042.2134 ANGLE = 58465.5556 DIHED = 77431.9179 1-4 NB = 25636.8255 1-4 EEL = 341247.9675 VDWAALS = 217843.9760 EELEC = -2803452.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 82607.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526673.4413 EKtot = 532636.4456 EPtot = -2059309.8869 BOND = 21790.0498 ANGLE = 58561.4875 DIHED = 77436.1016 1-4 NB = 25638.0795 1-4 EEL = 341277.2709 VDWAALS = 216675.7943 EELEC = -2800688.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 82608.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526671.1094 EKtot = 533112.8965 EPtot = -2059784.0059 BOND = 22267.0442 ANGLE = 58643.9129 DIHED = 77403.8173 1-4 NB = 25684.3144 1-4 EEL = 341090.4729 VDWAALS = 217364.1389 EELEC = -2802237.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 82609.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526676.6169 EKtot = 533253.9919 EPtot = -2059930.6088 BOND = 22147.6394 ANGLE = 58405.5292 DIHED = 77177.1184 1-4 NB = 25662.7148 1-4 EEL = 341072.2679 VDWAALS = 217128.1603 EELEC = -2801524.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 82610.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526674.4858 EKtot = 532730.4615 EPtot = -2059404.9473 BOND = 21951.8900 ANGLE = 58672.4078 DIHED = 77510.1998 1-4 NB = 25626.5809 1-4 EEL = 341325.0571 VDWAALS = 217110.8223 EELEC = -2801601.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 82611.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526673.0928 EKtot = 532641.8804 EPtot = -2059314.9732 BOND = 22316.1975 ANGLE = 58656.8994 DIHED = 77294.3375 1-4 NB = 25693.0072 1-4 EEL = 341131.4919 VDWAALS = 217902.4310 EELEC = -2802309.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 82612.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526670.2248 EKtot = 532047.6328 EPtot = -2058717.8576 BOND = 22268.2146 ANGLE = 58757.1633 DIHED = 77344.4190 1-4 NB = 25654.5389 1-4 EEL = 341002.1529 VDWAALS = 216812.1307 EELEC = -2800556.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 82613.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526674.1271 EKtot = 532813.3292 EPtot = -2059487.4562 BOND = 22099.4354 ANGLE = 58632.5758 DIHED = 77359.7874 1-4 NB = 25747.6348 1-4 EEL = 341231.6466 VDWAALS = 217952.0128 EELEC = -2802510.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 82614.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526674.1817 EKtot = 533419.0157 EPtot = -2060093.1974 BOND = 22026.8108 ANGLE = 58816.7651 DIHED = 77438.7057 1-4 NB = 25592.6292 1-4 EEL = 341002.2896 VDWAALS = 217979.4991 EELEC = -2802949.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 82615.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526674.4247 EKtot = 533214.7175 EPtot = -2059889.1422 BOND = 22053.3835 ANGLE = 58532.4028 DIHED = 77370.4875 1-4 NB = 25640.6565 1-4 EEL = 341009.2116 VDWAALS = 216852.1999 EELEC = -2801347.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 82616.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526669.6928 EKtot = 533051.9491 EPtot = -2059721.6418 BOND = 22080.1270 ANGLE = 58578.6921 DIHED = 77447.1320 1-4 NB = 25643.7299 1-4 EEL = 341494.5879 VDWAALS = 216737.8499 EELEC = -2801703.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 82617.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526670.6677 EKtot = 533314.9198 EPtot = -2059985.5875 BOND = 22046.4172 ANGLE = 58837.8601 DIHED = 77225.8418 1-4 NB = 25698.7120 1-4 EEL = 341115.3766 VDWAALS = 217390.1140 EELEC = -2802299.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 82618.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526674.1071 EKtot = 533282.2998 EPtot = -2059956.4069 BOND = 22029.0762 ANGLE = 58656.3010 DIHED = 77385.6415 1-4 NB = 25717.3039 1-4 EEL = 341208.7564 VDWAALS = 216115.6138 EELEC = -2801069.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 82619.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526675.8673 EKtot = 532617.8497 EPtot = -2059293.7170 BOND = 22384.5610 ANGLE = 58344.1907 DIHED = 77492.3302 1-4 NB = 25514.5884 1-4 EEL = 341123.2437 VDWAALS = 216026.3225 EELEC = -2800178.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 82620.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526675.0384 EKtot = 533212.1469 EPtot = -2059887.1853 BOND = 22195.3004 ANGLE = 58590.3638 DIHED = 77408.1299 1-4 NB = 25593.7955 1-4 EEL = 341267.6901 VDWAALS = 216635.9621 EELEC = -2801578.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 82621.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526679.6442 EKtot = 533154.0499 EPtot = -2059833.6941 BOND = 22166.6214 ANGLE = 58458.8036 DIHED = 77361.6063 1-4 NB = 25729.8846 1-4 EEL = 340998.8095 VDWAALS = 216635.6647 EELEC = -2801185.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 82622.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526674.5011 EKtot = 533153.8420 EPtot = -2059828.3431 BOND = 22254.8460 ANGLE = 58397.3340 DIHED = 77196.5125 1-4 NB = 25721.2028 1-4 EEL = 341207.4079 VDWAALS = 216259.1182 EELEC = -2800864.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 82623.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526675.2056 EKtot = 532799.7600 EPtot = -2059474.9655 BOND = 21800.6042 ANGLE = 58711.7827 DIHED = 77445.1747 1-4 NB = 25657.8337 1-4 EEL = 341167.0742 VDWAALS = 216912.4236 EELEC = -2801169.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 82624.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526671.5623 EKtot = 533412.6898 EPtot = -2060084.2521 BOND = 21925.4561 ANGLE = 58647.5420 DIHED = 77365.8651 1-4 NB = 25736.1756 1-4 EEL = 341077.5222 VDWAALS = 217773.4791 EELEC = -2802610.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 82625.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526672.7139 EKtot = 533104.9788 EPtot = -2059777.6927 BOND = 22230.4140 ANGLE = 58227.3908 DIHED = 77397.7541 1-4 NB = 25698.3488 1-4 EEL = 341069.8106 VDWAALS = 216517.2670 EELEC = -2800918.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 82626.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526670.8796 EKtot = 532345.7496 EPtot = -2059016.6292 BOND = 22111.3371 ANGLE = 58719.7666 DIHED = 77325.5796 1-4 NB = 25583.9676 1-4 EEL = 340880.3209 VDWAALS = 217454.2711 EELEC = -2801091.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 82627.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526676.0123 EKtot = 532886.8600 EPtot = -2059562.8723 BOND = 21882.4014 ANGLE = 58700.0591 DIHED = 77454.9025 1-4 NB = 25642.2025 1-4 EEL = 341237.7216 VDWAALS = 215753.0011 EELEC = -2800233.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 82628.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526680.4636 EKtot = 533131.6932 EPtot = -2059812.1568 BOND = 22081.5742 ANGLE = 58488.9491 DIHED = 77367.9494 1-4 NB = 25782.3045 1-4 EEL = 341329.5350 VDWAALS = 216890.9729 EELEC = -2801753.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 82629.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526671.9335 EKtot = 532425.5701 EPtot = -2059097.5036 BOND = 22118.3458 ANGLE = 58732.1950 DIHED = 77374.8070 1-4 NB = 25690.6216 1-4 EEL = 340939.7880 VDWAALS = 216894.9892 EELEC = -2800848.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 82630.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526676.7645 EKtot = 533962.3981 EPtot = -2060639.1626 BOND = 22324.6092 ANGLE = 58405.0429 DIHED = 77169.7944 1-4 NB = 25556.7635 1-4 EEL = 340860.4750 VDWAALS = 218064.0127 EELEC = -2803019.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 82631.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526680.5586 EKtot = 533885.6578 EPtot = -2060566.2164 BOND = 22024.8850 ANGLE = 58654.4912 DIHED = 77276.3874 1-4 NB = 25610.7743 1-4 EEL = 341043.3295 VDWAALS = 217536.9026 EELEC = -2802712.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 82632.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526674.6888 EKtot = 532966.2167 EPtot = -2059640.9055 BOND = 21966.5691 ANGLE = 58576.0344 DIHED = 77293.9016 1-4 NB = 25661.4296 1-4 EEL = 341159.9766 VDWAALS = 217759.6772 EELEC = -2802058.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 82633.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526669.2609 EKtot = 532024.6090 EPtot = -2058693.8699 BOND = 22027.8328 ANGLE = 58659.2809 DIHED = 77172.0416 1-4 NB = 25649.2937 1-4 EEL = 341083.0799 VDWAALS = 216655.7631 EELEC = -2799941.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 82634.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526673.9655 EKtot = 532771.3856 EPtot = -2059445.3511 BOND = 22071.1152 ANGLE = 58263.8119 DIHED = 77299.5538 1-4 NB = 25510.5842 1-4 EEL = 340871.7847 VDWAALS = 217188.3956 EELEC = -2800650.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 82635.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526675.6069 EKtot = 533560.0477 EPtot = -2060235.6546 BOND = 22024.2262 ANGLE = 58397.3340 DIHED = 77314.9706 1-4 NB = 25765.0903 1-4 EEL = 341148.5421 VDWAALS = 217384.4146 EELEC = -2802270.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 82636.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526678.0588 EKtot = 532981.8188 EPtot = -2059659.8776 BOND = 21959.2052 ANGLE = 58504.0592 DIHED = 77260.7531 1-4 NB = 25689.8854 1-4 EEL = 340829.2819 VDWAALS = 217379.0993 EELEC = -2801282.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 82637.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526670.9114 EKtot = 533449.1702 EPtot = -2060120.0815 BOND = 22033.8574 ANGLE = 58875.1920 DIHED = 77073.2042 1-4 NB = 25666.3262 1-4 EEL = 341133.6066 VDWAALS = 216723.2674 EELEC = -2801625.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 82638.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526679.6771 EKtot = 533708.2682 EPtot = -2060387.9453 BOND = 21912.9836 ANGLE = 58664.7743 DIHED = 77295.8277 1-4 NB = 25518.2490 1-4 EEL = 341010.6163 VDWAALS = 217405.4442 EELEC = -2802195.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 82639.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526681.0737 EKtot = 532600.8518 EPtot = -2059281.9255 BOND = 22041.6864 ANGLE = 58545.2320 DIHED = 77271.0971 1-4 NB = 25697.0051 1-4 EEL = 341051.2505 VDWAALS = 217275.6447 EELEC = -2801163.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 82640.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526674.6037 EKtot = 532803.4765 EPtot = -2059478.0802 BOND = 21989.6127 ANGLE = 58907.4933 DIHED = 77290.5496 1-4 NB = 25683.8968 1-4 EEL = 340923.0313 VDWAALS = 217395.3581 EELEC = -2801668.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 82641.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526676.3716 EKtot = 533257.7928 EPtot = -2059934.1644 BOND = 22169.9305 ANGLE = 58349.5755 DIHED = 77375.0976 1-4 NB = 25602.5067 1-4 EEL = 341053.1124 VDWAALS = 216346.8801 EELEC = -2800831.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 82642.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526671.6094 EKtot = 532676.4205 EPtot = -2059348.0300 BOND = 22076.1541 ANGLE = 58409.4374 DIHED = 77376.6141 1-4 NB = 25914.7672 1-4 EEL = 341054.2878 VDWAALS = 217976.4858 EELEC = -2802155.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 82643.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526676.9815 EKtot = 534130.9938 EPtot = -2060807.9753 BOND = 22149.0945 ANGLE = 58352.7679 DIHED = 77371.9737 1-4 NB = 25685.1175 1-4 EEL = 340940.4351 VDWAALS = 216685.6736 EELEC = -2801993.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 82644.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526677.3000 EKtot = 533508.6777 EPtot = -2060185.9778 BOND = 22058.6460 ANGLE = 58521.7064 DIHED = 77103.3845 1-4 NB = 25701.9077 1-4 EEL = 340914.2658 VDWAALS = 217042.9268 EELEC = -2801528.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 82645.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526676.9600 EKtot = 533665.3205 EPtot = -2060342.2806 BOND = 21867.1907 ANGLE = 58390.9175 DIHED = 77483.7261 1-4 NB = 25618.6374 1-4 EEL = 341302.1874 VDWAALS = 217072.5631 EELEC = -2802077.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 82646.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526672.2159 EKtot = 532798.8175 EPtot = -2059471.0334 BOND = 21801.2918 ANGLE = 58557.8532 DIHED = 77308.0252 1-4 NB = 25729.4684 1-4 EEL = 341549.0226 VDWAALS = 217353.0906 EELEC = -2801769.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 82647.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526670.8530 EKtot = 533520.3809 EPtot = -2060191.2339 BOND = 21975.2333 ANGLE = 58887.0639 DIHED = 77323.6693 1-4 NB = 25675.0719 1-4 EEL = 341243.9067 VDWAALS = 216616.7834 EELEC = -2801912.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 82648.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526673.9774 EKtot = 532681.8116 EPtot = -2059355.7889 BOND = 22102.9693 ANGLE = 58421.1710 DIHED = 77164.1082 1-4 NB = 25668.2736 1-4 EEL = 341147.6293 VDWAALS = 217475.8889 EELEC = -2801335.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 82649.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526678.9335 EKtot = 533382.7349 EPtot = -2060061.6684 BOND = 21962.7359 ANGLE = 58104.0793 DIHED = 77302.0456 1-4 NB = 25775.1283 1-4 EEL = 341362.2109 VDWAALS = 217538.8509 EELEC = -2802106.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 82650.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526670.7543 EKtot = 532280.5594 EPtot = -2058951.3137 BOND = 22458.6987 ANGLE = 58270.5264 DIHED = 77319.9089 1-4 NB = 25600.9782 1-4 EEL = 341251.5145 VDWAALS = 217531.8862 EELEC = -2801384.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 82651.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526668.3772 EKtot = 532453.4358 EPtot = -2059121.8130 BOND = 22103.7822 ANGLE = 58437.1785 DIHED = 77154.7415 1-4 NB = 25639.2380 1-4 EEL = 341102.5195 VDWAALS = 218267.4453 EELEC = -2801826.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 82652.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526669.3638 EKtot = 533365.8516 EPtot = -2060035.2155 BOND = 22092.3299 ANGLE = 58611.1179 DIHED = 77358.5781 1-4 NB = 25572.8628 1-4 EEL = 340883.6705 VDWAALS = 216320.6607 EELEC = -2800874.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 82653.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526668.7588 EKtot = 532312.3248 EPtot = -2058981.0836 BOND = 22042.4910 ANGLE = 58687.0533 DIHED = 77415.0016 1-4 NB = 25676.3266 1-4 EEL = 341025.8982 VDWAALS = 217890.1160 EELEC = -2801717.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 82654.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526671.7463 EKtot = 533193.1804 EPtot = -2059864.9267 BOND = 21982.6826 ANGLE = 58603.4755 DIHED = 77458.8314 1-4 NB = 25694.6806 1-4 EEL = 340986.3570 VDWAALS = 217746.9248 EELEC = -2802337.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 82655.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526676.3774 EKtot = 533212.4946 EPtot = -2059888.8721 BOND = 22010.0828 ANGLE = 58336.7414 DIHED = 77506.5075 1-4 NB = 25739.8415 1-4 EEL = 341229.3660 VDWAALS = 216004.7360 EELEC = -2800716.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 82656.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526676.7448 EKtot = 533515.1502 EPtot = -2060191.8951 BOND = 22141.4323 ANGLE = 58371.0524 DIHED = 77257.3362 1-4 NB = 25747.6271 1-4 EEL = 341140.4624 VDWAALS = 217463.3748 EELEC = -2802313.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 82657.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526670.8405 EKtot = 533243.2003 EPtot = -2059914.0407 BOND = 22052.7127 ANGLE = 58614.5829 DIHED = 77237.9583 1-4 NB = 25611.1618 1-4 EEL = 341137.2006 VDWAALS = 217329.5669 EELEC = -2801897.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 82658.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526673.4634 EKtot = 533387.5420 EPtot = -2060061.0054 BOND = 21957.4328 ANGLE = 58464.3275 DIHED = 77488.8972 1-4 NB = 25727.0094 1-4 EEL = 341402.6855 VDWAALS = 215891.2713 EELEC = -2800992.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 82659.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526672.9752 EKtot = 533028.3084 EPtot = -2059701.2836 BOND = 22100.6321 ANGLE = 58395.3867 DIHED = 77432.4045 1-4 NB = 25620.4080 1-4 EEL = 341284.9739 VDWAALS = 218260.8511 EELEC = -2802795.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 82660.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526672.2901 EKtot = 533193.5582 EPtot = -2059865.8483 BOND = 22070.2127 ANGLE = 58600.7443 DIHED = 77408.7325 1-4 NB = 25736.5461 1-4 EEL = 341376.9626 VDWAALS = 216966.4972 EELEC = -2802025.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 82661.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526672.6676 EKtot = 532983.6482 EPtot = -2059656.3158 BOND = 22093.0346 ANGLE = 58796.7048 DIHED = 77509.1972 1-4 NB = 25679.4245 1-4 EEL = 341391.9490 VDWAALS = 217500.0002 EELEC = -2802626.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 82662.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526674.8184 EKtot = 533072.7159 EPtot = -2059747.5344 BOND = 22039.4755 ANGLE = 58949.5257 DIHED = 77292.7897 1-4 NB = 25778.7511 1-4 EEL = 341226.6774 VDWAALS = 217855.7836 EELEC = -2802890.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 82663.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526677.5444 EKtot = 532604.0890 EPtot = -2059281.6333 BOND = 22106.9296 ANGLE = 58673.9377 DIHED = 77430.3592 1-4 NB = 25679.8103 1-4 EEL = 341278.2206 VDWAALS = 216676.4225 EELEC = -2801127.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 82664.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526671.3700 EKtot = 532060.2728 EPtot = -2058731.6428 BOND = 22130.7133 ANGLE = 58664.0741 DIHED = 77562.2751 1-4 NB = 25711.8710 1-4 EEL = 341056.3853 VDWAALS = 216480.4806 EELEC = -2800337.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 82665.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526669.9718 EKtot = 533893.0013 EPtot = -2060562.9731 BOND = 22108.3627 ANGLE = 58513.2072 DIHED = 77332.5933 1-4 NB = 25565.8448 1-4 EEL = 341395.2585 VDWAALS = 217481.3246 EELEC = -2802959.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 82666.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526674.8885 EKtot = 533497.2467 EPtot = -2060172.1352 BOND = 22154.9603 ANGLE = 58577.3175 DIHED = 77425.9399 1-4 NB = 25601.7648 1-4 EEL = 341068.7983 VDWAALS = 218631.3207 EELEC = -2803632.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 82667.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526672.9769 EKtot = 532838.2521 EPtot = -2059511.2290 BOND = 22018.0208 ANGLE = 58743.2669 DIHED = 77393.6114 1-4 NB = 25710.7668 1-4 EEL = 341244.4159 VDWAALS = 218073.0982 EELEC = -2802694.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 82668.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526674.0503 EKtot = 532621.4634 EPtot = -2059295.5137 BOND = 21980.8414 ANGLE = 58528.4144 DIHED = 77397.0343 1-4 NB = 25797.1692 1-4 EEL = 341190.0183 VDWAALS = 217943.8459 EELEC = -2802132.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 82669.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526671.8391 EKtot = 532655.8419 EPtot = -2059327.6810 BOND = 22136.1145 ANGLE = 58573.2625 DIHED = 77409.4626 1-4 NB = 25703.6138 1-4 EEL = 341140.9968 VDWAALS = 216649.1145 EELEC = -2800940.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 82670.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526667.0749 EKtot = 533397.8152 EPtot = -2060064.8901 BOND = 21977.4259 ANGLE = 58603.7506 DIHED = 77287.3109 1-4 NB = 25700.7073 1-4 EEL = 341130.6981 VDWAALS = 216079.8404 EELEC = -2800844.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 82671.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526668.5752 EKtot = 533321.1216 EPtot = -2059989.6968 BOND = 21956.2559 ANGLE = 58421.7571 DIHED = 77208.6949 1-4 NB = 25884.7457 1-4 EEL = 341446.3365 VDWAALS = 218339.7912 EELEC = -2803247.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 82672.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526677.9429 EKtot = 532954.2556 EPtot = -2059632.1984 BOND = 21802.7493 ANGLE = 58624.5956 DIHED = 77419.2763 1-4 NB = 25810.9757 1-4 EEL = 341170.9652 VDWAALS = 216513.1500 EELEC = -2800973.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 82673.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526671.2305 EKtot = 532650.0894 EPtot = -2059321.3199 BOND = 21983.0310 ANGLE = 58491.5904 DIHED = 77337.3556 1-4 NB = 25675.2792 1-4 EEL = 341316.7044 VDWAALS = 216569.4936 EELEC = -2800694.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 82674.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526670.0167 EKtot = 532728.7592 EPtot = -2059398.7759 BOND = 22203.8434 ANGLE = 58349.0503 DIHED = 77179.8630 1-4 NB = 25593.5311 1-4 EEL = 340878.3615 VDWAALS = 216582.1256 EELEC = -2800185.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 82675.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526676.7761 EKtot = 533425.8516 EPtot = -2060102.6277 BOND = 21971.7167 ANGLE = 58287.6948 DIHED = 77326.8852 1-4 NB = 25604.3681 1-4 EEL = 341412.5229 VDWAALS = 216949.5525 EELEC = -2801655.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 82676.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526667.5425 EKtot = 533622.1393 EPtot = -2060289.6819 BOND = 22071.1307 ANGLE = 58440.4706 DIHED = 77516.1119 1-4 NB = 25655.4451 1-4 EEL = 341145.8472 VDWAALS = 218065.8151 EELEC = -2803184.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 82677.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526663.5083 EKtot = 532686.6295 EPtot = -2059350.1378 BOND = 21990.9650 ANGLE = 58833.0079 DIHED = 77482.9457 1-4 NB = 25637.9605 1-4 EEL = 341104.9869 VDWAALS = 216578.1758 EELEC = -2800978.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 82678.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526669.1370 EKtot = 533272.5369 EPtot = -2059941.6738 BOND = 22331.0078 ANGLE = 58467.0344 DIHED = 77327.8438 1-4 NB = 25644.8087 1-4 EEL = 341153.2074 VDWAALS = 216589.9561 EELEC = -2801455.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 82679.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526665.7616 EKtot = 532645.5011 EPtot = -2059311.2627 BOND = 22015.0115 ANGLE = 58791.4462 DIHED = 77119.1105 1-4 NB = 25580.8189 1-4 EEL = 341064.8468 VDWAALS = 217062.7529 EELEC = -2800945.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 82680.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526667.3487 EKtot = 532534.4726 EPtot = -2059201.8213 BOND = 22075.6284 ANGLE = 58451.0437 DIHED = 77320.7022 1-4 NB = 25615.5762 1-4 EEL = 341106.3250 VDWAALS = 215210.2945 EELEC = -2798981.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 82681.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526667.0265 EKtot = 531931.9441 EPtot = -2058598.9705 BOND = 22094.5454 ANGLE = 58588.8777 DIHED = 77471.2141 1-4 NB = 25725.4828 1-4 EEL = 340996.8716 VDWAALS = 217529.9927 EELEC = -2801005.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 82682.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526666.2849 EKtot = 532916.4255 EPtot = -2059582.7104 BOND = 22063.7561 ANGLE = 58437.5601 DIHED = 77409.6239 1-4 NB = 25679.4904 1-4 EEL = 341209.1560 VDWAALS = 217140.6794 EELEC = -2801522.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 82683.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526671.2012 EKtot = 533591.4473 EPtot = -2060262.6485 BOND = 22027.9331 ANGLE = 58232.8283 DIHED = 77334.4466 1-4 NB = 25702.1874 1-4 EEL = 340829.5418 VDWAALS = 217168.7633 EELEC = -2801558.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 82684.000 TEMP(K) = 347.50 PRESS = 0.0 Etot = -1526666.4182 EKtot = 531576.0872 EPtot = -2058242.5053 BOND = 22232.6199 ANGLE = 58645.9559 DIHED = 77334.0379 1-4 NB = 25645.1246 1-4 EEL = 340935.4719 VDWAALS = 216975.8082 EELEC = -2800011.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 82685.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526678.1268 EKtot = 532718.8649 EPtot = -2059396.9917 BOND = 22109.0765 ANGLE = 58492.1123 DIHED = 77373.4168 1-4 NB = 25817.1360 1-4 EEL = 341594.6992 VDWAALS = 217626.6778 EELEC = -2802410.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 82686.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526668.6984 EKtot = 532870.2700 EPtot = -2059538.9684 BOND = 22112.2250 ANGLE = 58681.2442 DIHED = 77389.1309 1-4 NB = 25673.2730 1-4 EEL = 341207.4160 VDWAALS = 217810.5559 EELEC = -2802412.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 82687.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526678.8661 EKtot = 533141.6091 EPtot = -2059820.4752 BOND = 22162.2625 ANGLE = 58481.1801 DIHED = 77272.0952 1-4 NB = 25735.9608 1-4 EEL = 341186.7244 VDWAALS = 217279.0414 EELEC = -2801937.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 82688.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526677.1023 EKtot = 533391.2857 EPtot = -2060068.3880 BOND = 22155.5671 ANGLE = 58536.2532 DIHED = 77394.4775 1-4 NB = 25553.2983 1-4 EEL = 341129.5987 VDWAALS = 215951.5455 EELEC = -2800789.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 82689.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526675.7990 EKtot = 533066.7622 EPtot = -2059742.5612 BOND = 21969.1033 ANGLE = 58503.7832 DIHED = 77587.1535 1-4 NB = 25663.4518 1-4 EEL = 341151.5376 VDWAALS = 216175.7395 EELEC = -2800793.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 82690.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526674.0112 EKtot = 532770.2010 EPtot = -2059444.2122 BOND = 21939.9419 ANGLE = 58806.3545 DIHED = 77466.3199 1-4 NB = 25719.2791 1-4 EEL = 341273.6753 VDWAALS = 215990.2337 EELEC = -2800640.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 82691.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526673.3041 EKtot = 532513.5948 EPtot = -2059186.8989 BOND = 22065.8651 ANGLE = 58795.1466 DIHED = 77364.5407 1-4 NB = 25583.6084 1-4 EEL = 340996.5128 VDWAALS = 217692.7897 EELEC = -2801685.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 82692.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526670.8301 EKtot = 532941.7321 EPtot = -2059612.5621 BOND = 21975.0852 ANGLE = 58706.1017 DIHED = 77434.9328 1-4 NB = 25655.2289 1-4 EEL = 340868.3939 VDWAALS = 217073.0892 EELEC = -2801325.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 82693.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526675.7742 EKtot = 532758.0801 EPtot = -2059433.8544 BOND = 22063.7554 ANGLE = 58586.7350 DIHED = 77367.4207 1-4 NB = 25666.5307 1-4 EEL = 341031.0009 VDWAALS = 217936.8438 EELEC = -2802086.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 82694.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526666.0352 EKtot = 532694.5426 EPtot = -2059360.5778 BOND = 22143.6195 ANGLE = 58965.4345 DIHED = 77299.2006 1-4 NB = 25695.8732 1-4 EEL = 341036.1130 VDWAALS = 218798.6738 EELEC = -2803299.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 82695.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526670.4489 EKtot = 532823.4299 EPtot = -2059493.8788 BOND = 22083.4748 ANGLE = 58956.5092 DIHED = 77511.8725 1-4 NB = 25682.6450 1-4 EEL = 341176.7932 VDWAALS = 217053.4483 EELEC = -2801958.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 82696.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526668.5315 EKtot = 532424.8669 EPtot = -2059093.3984 BOND = 22255.1310 ANGLE = 58495.1948 DIHED = 77270.4262 1-4 NB = 25736.1376 1-4 EEL = 340723.4319 VDWAALS = 217752.6006 EELEC = -2801326.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 82697.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526674.9546 EKtot = 533703.2499 EPtot = -2060378.2044 BOND = 22049.3449 ANGLE = 58676.6139 DIHED = 77487.7712 1-4 NB = 25580.1697 1-4 EEL = 341217.0963 VDWAALS = 216490.1010 EELEC = -2801879.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 82698.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526675.5035 EKtot = 532994.6020 EPtot = -2059670.1055 BOND = 21910.7502 ANGLE = 58841.0260 DIHED = 77383.6361 1-4 NB = 25686.6164 1-4 EEL = 341043.8259 VDWAALS = 217441.8209 EELEC = -2801977.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 82699.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526671.3484 EKtot = 533719.7922 EPtot = -2060391.1406 BOND = 22255.2334 ANGLE = 58520.0847 DIHED = 77338.2000 1-4 NB = 25645.6447 1-4 EEL = 340802.3723 VDWAALS = 218077.6439 EELEC = -2803030.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 82700.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526675.4157 EKtot = 533009.1508 EPtot = -2059684.5665 BOND = 22052.3182 ANGLE = 58553.3116 DIHED = 77228.0205 1-4 NB = 25642.1411 1-4 EEL = 341115.0631 VDWAALS = 216809.6302 EELEC = -2801085.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 82701.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526673.6449 EKtot = 533208.6049 EPtot = -2059882.2497 BOND = 21987.7698 ANGLE = 58469.6953 DIHED = 77354.5386 1-4 NB = 25683.1226 1-4 EEL = 340935.0160 VDWAALS = 217292.0406 EELEC = -2801604.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 82702.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526668.1309 EKtot = 533392.5722 EPtot = -2060060.7031 BOND = 22134.4152 ANGLE = 58421.7460 DIHED = 77321.8007 1-4 NB = 25662.4183 1-4 EEL = 341092.9370 VDWAALS = 217029.9982 EELEC = -2801724.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 82703.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526668.4587 EKtot = 533193.8301 EPtot = -2059862.2888 BOND = 21831.4059 ANGLE = 58707.7592 DIHED = 77374.5953 1-4 NB = 25743.0858 1-4 EEL = 341159.0807 VDWAALS = 217956.6482 EELEC = -2802634.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 82704.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526664.3564 EKtot = 532767.2056 EPtot = -2059431.5619 BOND = 21899.4114 ANGLE = 59007.2389 DIHED = 77429.3740 1-4 NB = 25669.5326 1-4 EEL = 341120.4567 VDWAALS = 217315.8554 EELEC = -2801873.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 82705.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526671.1548 EKtot = 533248.5127 EPtot = -2059919.6675 BOND = 21833.3977 ANGLE = 58421.8412 DIHED = 77312.9633 1-4 NB = 25622.1767 1-4 EEL = 340877.5515 VDWAALS = 217120.5145 EELEC = -2801108.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 82706.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526669.4406 EKtot = 533378.6180 EPtot = -2060048.0586 BOND = 22062.4440 ANGLE = 58299.8386 DIHED = 77347.7818 1-4 NB = 25520.1841 1-4 EEL = 341449.1135 VDWAALS = 216666.8912 EELEC = -2801394.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 82707.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526671.9200 EKtot = 532710.3087 EPtot = -2059382.2287 BOND = 21989.6447 ANGLE = 58412.2900 DIHED = 77285.9669 1-4 NB = 25594.4952 1-4 EEL = 341074.9008 VDWAALS = 217625.0446 EELEC = -2801364.5708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 82708.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526664.6086 EKtot = 532035.2145 EPtot = -2058699.8232 BOND = 22236.6043 ANGLE = 58507.9591 DIHED = 77463.9682 1-4 NB = 25527.8983 1-4 EEL = 340765.6234 VDWAALS = 218245.6626 EELEC = -2801447.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 82709.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526672.7180 EKtot = 534080.9112 EPtot = -2060753.6291 BOND = 22032.1177 ANGLE = 58653.3761 DIHED = 77373.9979 1-4 NB = 25748.2324 1-4 EEL = 341002.7224 VDWAALS = 218527.5485 EELEC = -2804091.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 82710.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526669.6781 EKtot = 532862.2686 EPtot = -2059531.9467 BOND = 22224.0593 ANGLE = 58349.6590 DIHED = 77386.9644 1-4 NB = 25672.4597 1-4 EEL = 341086.8533 VDWAALS = 216328.4257 EELEC = -2800580.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 82711.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526668.1925 EKtot = 532694.1724 EPtot = -2059362.3650 BOND = 22023.6651 ANGLE = 58311.2610 DIHED = 77258.4963 1-4 NB = 25667.3960 1-4 EEL = 341170.6096 VDWAALS = 217217.1205 EELEC = -2801010.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 82712.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526677.0750 EKtot = 533714.5390 EPtot = -2060391.6140 BOND = 22014.5875 ANGLE = 58145.7195 DIHED = 77500.6719 1-4 NB = 25676.5590 1-4 EEL = 341500.9272 VDWAALS = 216733.2734 EELEC = -2801963.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 82713.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526672.9145 EKtot = 533272.8853 EPtot = -2059945.7998 BOND = 21922.3468 ANGLE = 58641.9510 DIHED = 77193.1664 1-4 NB = 25723.5209 1-4 EEL = 341116.4409 VDWAALS = 216536.6865 EELEC = -2801079.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 82714.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526665.8227 EKtot = 532458.2109 EPtot = -2059124.0336 BOND = 22090.4659 ANGLE = 58473.4261 DIHED = 77321.4327 1-4 NB = 25490.6519 1-4 EEL = 341085.6304 VDWAALS = 217715.4285 EELEC = -2801301.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 82715.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526664.7783 EKtot = 532565.2091 EPtot = -2059229.9874 BOND = 22075.8707 ANGLE = 58686.9730 DIHED = 77432.4456 1-4 NB = 25543.6641 1-4 EEL = 340962.2817 VDWAALS = 217691.6459 EELEC = -2801622.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 82716.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526665.5063 EKtot = 533180.5335 EPtot = -2059846.0398 BOND = 21860.9376 ANGLE = 58784.0027 DIHED = 77288.4860 1-4 NB = 25671.2348 1-4 EEL = 341157.8223 VDWAALS = 215950.4214 EELEC = -2800558.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 82717.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526671.4169 EKtot = 533516.6678 EPtot = -2060188.0848 BOND = 22027.8576 ANGLE = 58260.8431 DIHED = 77343.4719 1-4 NB = 25684.2247 1-4 EEL = 341319.9725 VDWAALS = 216487.0479 EELEC = -2801311.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 82718.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1526671.4490 EKtot = 534008.1047 EPtot = -2060679.5537 BOND = 21959.4284 ANGLE = 58699.5336 DIHED = 77325.3709 1-4 NB = 25685.0573 1-4 EEL = 341037.1012 VDWAALS = 217208.9737 EELEC = -2802595.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 82719.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526669.2447 EKtot = 533609.4124 EPtot = -2060278.6571 BOND = 22179.7890 ANGLE = 58473.7407 DIHED = 77510.3468 1-4 NB = 25717.9267 1-4 EEL = 341149.9066 VDWAALS = 217090.6400 EELEC = -2802401.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 82720.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526664.6418 EKtot = 532055.9822 EPtot = -2058720.6240 BOND = 22119.6301 ANGLE = 58827.8210 DIHED = 77527.5593 1-4 NB = 25715.3629 1-4 EEL = 340947.4909 VDWAALS = 218418.3360 EELEC = -2802276.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 82721.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526669.5049 EKtot = 533078.5165 EPtot = -2059748.0213 BOND = 22217.1441 ANGLE = 58485.8551 DIHED = 77282.4188 1-4 NB = 25707.4125 1-4 EEL = 341129.7302 VDWAALS = 217224.8474 EELEC = -2801795.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 82722.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526671.7912 EKtot = 533282.9730 EPtot = -2059954.7641 BOND = 22216.8667 ANGLE = 58484.5607 DIHED = 77415.9315 1-4 NB = 25687.5715 1-4 EEL = 341304.5666 VDWAALS = 215828.2261 EELEC = -2800892.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 82723.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526662.5758 EKtot = 532427.8709 EPtot = -2059090.4467 BOND = 21866.2879 ANGLE = 58900.9527 DIHED = 77322.4879 1-4 NB = 25805.3781 1-4 EEL = 341110.5403 VDWAALS = 217060.5020 EELEC = -2801156.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 82724.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526665.2651 EKtot = 533021.3028 EPtot = -2059686.5678 BOND = 21877.4677 ANGLE = 58810.5079 DIHED = 77298.2094 1-4 NB = 25726.3298 1-4 EEL = 341006.6395 VDWAALS = 216245.8177 EELEC = -2800651.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 82725.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526665.9456 EKtot = 532546.6202 EPtot = -2059212.5658 BOND = 22058.9925 ANGLE = 58636.8116 DIHED = 77477.5295 1-4 NB = 25703.6612 1-4 EEL = 341083.9703 VDWAALS = 216675.0428 EELEC = -2800848.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 82726.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526672.2760 EKtot = 532718.5260 EPtot = -2059390.8020 BOND = 22161.8263 ANGLE = 58514.9537 DIHED = 77439.4820 1-4 NB = 25721.2797 1-4 EEL = 340939.7248 VDWAALS = 217688.1298 EELEC = -2801856.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 82727.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526666.9970 EKtot = 532558.3405 EPtot = -2059225.3375 BOND = 22193.9993 ANGLE = 58669.5523 DIHED = 77444.2377 1-4 NB = 25520.9005 1-4 EEL = 340877.0383 VDWAALS = 216605.1864 EELEC = -2800536.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 82728.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526671.2406 EKtot = 533504.1306 EPtot = -2060175.3712 BOND = 21888.8476 ANGLE = 58526.7383 DIHED = 77339.9575 1-4 NB = 25720.8881 1-4 EEL = 341136.2243 VDWAALS = 216871.9265 EELEC = -2801659.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 82729.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526667.4884 EKtot = 532832.5709 EPtot = -2059500.0593 BOND = 22022.6454 ANGLE = 58523.1190 DIHED = 77427.8624 1-4 NB = 25760.1039 1-4 EEL = 341041.7692 VDWAALS = 216419.3494 EELEC = -2800694.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 82730.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526667.2848 EKtot = 533548.8958 EPtot = -2060216.1807 BOND = 22078.4156 ANGLE = 58088.8066 DIHED = 77557.4034 1-4 NB = 25710.4405 1-4 EEL = 340981.3072 VDWAALS = 217004.8787 EELEC = -2801637.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 82731.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526660.8038 EKtot = 532709.6924 EPtot = -2059370.4962 BOND = 22209.7749 ANGLE = 58861.9833 DIHED = 77344.1109 1-4 NB = 25657.3566 1-4 EEL = 341098.0569 VDWAALS = 215096.7601 EELEC = -2799638.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 82732.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526673.2413 EKtot = 533681.9719 EPtot = -2060355.2133 BOND = 22038.4811 ANGLE = 58141.5646 DIHED = 77460.9603 1-4 NB = 25697.7873 1-4 EEL = 341337.8777 VDWAALS = 215820.9099 EELEC = -2800852.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 82733.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526663.0411 EKtot = 532936.0995 EPtot = -2059599.1406 BOND = 22096.9096 ANGLE = 58778.4768 DIHED = 77618.3012 1-4 NB = 25697.4854 1-4 EEL = 341175.4449 VDWAALS = 217570.9064 EELEC = -2802536.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 82734.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526669.6834 EKtot = 533725.1262 EPtot = -2060394.8096 BOND = 22064.9021 ANGLE = 58263.8486 DIHED = 77353.5702 1-4 NB = 25681.3506 1-4 EEL = 340925.0533 VDWAALS = 217227.9684 EELEC = -2801911.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 82735.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526677.0878 EKtot = 532944.7602 EPtot = -2059621.8480 BOND = 21963.0111 ANGLE = 58262.7792 DIHED = 77274.9168 1-4 NB = 25635.8135 1-4 EEL = 341136.3919 VDWAALS = 217257.4158 EELEC = -2801152.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 82736.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526675.9991 EKtot = 534053.9195 EPtot = -2060729.9186 BOND = 22004.7260 ANGLE = 58300.0279 DIHED = 77386.5384 1-4 NB = 25549.7709 1-4 EEL = 340940.4875 VDWAALS = 216845.1122 EELEC = -2801756.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 82737.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526671.4747 EKtot = 532993.2480 EPtot = -2059664.7227 BOND = 22016.6294 ANGLE = 58258.2358 DIHED = 77314.5814 1-4 NB = 25841.5905 1-4 EEL = 341078.0003 VDWAALS = 216539.5134 EELEC = -2800713.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 82738.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526666.6275 EKtot = 533088.1305 EPtot = -2059754.7580 BOND = 22172.2433 ANGLE = 58344.3173 DIHED = 77336.9658 1-4 NB = 25627.9146 1-4 EEL = 341108.1563 VDWAALS = 216570.7056 EELEC = -2800915.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 82739.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526670.1477 EKtot = 533502.4117 EPtot = -2060172.5593 BOND = 22125.0132 ANGLE = 58567.1661 DIHED = 77383.9296 1-4 NB = 25713.9032 1-4 EEL = 340975.3563 VDWAALS = 217238.4719 EELEC = -2802176.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 82740.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526667.0036 EKtot = 533116.5006 EPtot = -2059783.5042 BOND = 22077.6285 ANGLE = 58222.1487 DIHED = 77194.1820 1-4 NB = 25665.3635 1-4 EEL = 340916.0343 VDWAALS = 217478.4094 EELEC = -2801337.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 82741.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526667.9724 EKtot = 533594.4434 EPtot = -2060262.4158 BOND = 21874.5178 ANGLE = 58359.0610 DIHED = 77431.3693 1-4 NB = 25646.6257 1-4 EEL = 340719.5633 VDWAALS = 216081.4009 EELEC = -2800374.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 82742.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526657.9883 EKtot = 532567.1498 EPtot = -2059225.1381 BOND = 22195.3564 ANGLE = 58381.2645 DIHED = 77217.7250 1-4 NB = 25645.3739 1-4 EEL = 341086.0283 VDWAALS = 217228.4345 EELEC = -2800979.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 82743.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526657.0255 EKtot = 532884.1485 EPtot = -2059541.1740 BOND = 21918.4369 ANGLE = 58786.2663 DIHED = 77105.9960 1-4 NB = 25588.1878 1-4 EEL = 340991.6008 VDWAALS = 217545.6091 EELEC = -2801477.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 82744.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526669.0274 EKtot = 533233.8823 EPtot = -2059902.9097 BOND = 22017.4539 ANGLE = 58386.6099 DIHED = 77415.5004 1-4 NB = 25748.9552 1-4 EEL = 341202.0363 VDWAALS = 217789.2007 EELEC = -2802462.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 82745.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1526665.9672 EKtot = 531994.2510 EPtot = -2058660.2182 BOND = 21923.2846 ANGLE = 58477.1020 DIHED = 77188.9880 1-4 NB = 25735.2930 1-4 EEL = 341206.6774 VDWAALS = 215972.0399 EELEC = -2799163.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 82746.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526664.1250 EKtot = 533375.3348 EPtot = -2060039.4597 BOND = 21958.6588 ANGLE = 58580.8457 DIHED = 77171.1426 1-4 NB = 25728.9738 1-4 EEL = 340986.4790 VDWAALS = 217208.5267 EELEC = -2801674.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 82747.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526669.0072 EKtot = 533086.3078 EPtot = -2059755.3150 BOND = 22202.0319 ANGLE = 58320.5776 DIHED = 77135.9340 1-4 NB = 25627.4714 1-4 EEL = 340970.8816 VDWAALS = 218116.7182 EELEC = -2802128.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 82748.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526669.4979 EKtot = 532617.5570 EPtot = -2059287.0550 BOND = 22264.1553 ANGLE = 58773.8406 DIHED = 77245.2906 1-4 NB = 25529.6191 1-4 EEL = 340849.9208 VDWAALS = 217413.8087 EELEC = -2801363.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 82749.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526664.8819 EKtot = 532365.1236 EPtot = -2059030.0055 BOND = 22197.0112 ANGLE = 58407.8258 DIHED = 77503.9776 1-4 NB = 25622.7231 1-4 EEL = 340864.0696 VDWAALS = 215963.4936 EELEC = -2799589.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 82750.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526670.3237 EKtot = 533714.1845 EPtot = -2060384.5082 BOND = 21958.7777 ANGLE = 58150.2409 DIHED = 77292.0277 1-4 NB = 25671.0475 1-4 EEL = 341118.8467 VDWAALS = 216018.6278 EELEC = -2800594.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 82751.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526664.7000 EKtot = 532083.0980 EPtot = -2058747.7979 BOND = 21978.7546 ANGLE = 58487.5661 DIHED = 77481.2405 1-4 NB = 25626.1441 1-4 EEL = 340927.4211 VDWAALS = 217519.5734 EELEC = -2800768.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 82752.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526659.4947 EKtot = 532927.1044 EPtot = -2059586.5991 BOND = 22122.7724 ANGLE = 58608.3482 DIHED = 77384.8375 1-4 NB = 25707.1761 1-4 EEL = 341144.7417 VDWAALS = 218260.9555 EELEC = -2802815.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 82753.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526667.5402 EKtot = 532989.5770 EPtot = -2059657.1172 BOND = 22104.2528 ANGLE = 58118.4739 DIHED = 77372.2331 1-4 NB = 25577.3615 1-4 EEL = 340967.9053 VDWAALS = 217014.2822 EELEC = -2800811.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 82754.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526660.8617 EKtot = 532699.2103 EPtot = -2059360.0721 BOND = 22159.5440 ANGLE = 58399.1880 DIHED = 77352.3074 1-4 NB = 25615.9626 1-4 EEL = 341150.7120 VDWAALS = 217297.2058 EELEC = -2801334.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 82755.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526659.8370 EKtot = 532255.8534 EPtot = -2058915.6904 BOND = 22214.0532 ANGLE = 58647.2755 DIHED = 77430.1238 1-4 NB = 25613.6234 1-4 EEL = 341099.2061 VDWAALS = 217032.5096 EELEC = -2800952.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 82756.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526670.7528 EKtot = 533911.1515 EPtot = -2060581.9043 BOND = 21978.7582 ANGLE = 58205.0484 DIHED = 77365.5673 1-4 NB = 25673.9902 1-4 EEL = 341030.5616 VDWAALS = 217236.0738 EELEC = -2802071.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 82757.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526666.9207 EKtot = 533275.2937 EPtot = -2059942.2144 BOND = 22180.5468 ANGLE = 58137.7321 DIHED = 77287.0577 1-4 NB = 25783.3150 1-4 EEL = 341104.5036 VDWAALS = 217596.9109 EELEC = -2802032.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 82758.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526667.1166 EKtot = 532850.4711 EPtot = -2059517.5877 BOND = 22277.0420 ANGLE = 58200.2933 DIHED = 77436.1896 1-4 NB = 25564.1866 1-4 EEL = 341145.0390 VDWAALS = 217540.3836 EELEC = -2801680.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 82759.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526662.1993 EKtot = 532761.1270 EPtot = -2059423.3263 BOND = 21813.8077 ANGLE = 58355.4437 DIHED = 77304.7889 1-4 NB = 25542.3437 1-4 EEL = 341158.2063 VDWAALS = 215755.8191 EELEC = -2799353.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 82760.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526667.8547 EKtot = 533156.1595 EPtot = -2059824.0142 BOND = 22050.7209 ANGLE = 58247.1656 DIHED = 77374.0098 1-4 NB = 25596.7199 1-4 EEL = 341211.1113 VDWAALS = 218499.4490 EELEC = -2802803.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 82761.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526671.9100 EKtot = 533093.3702 EPtot = -2059765.2803 BOND = 22145.5489 ANGLE = 58314.2555 DIHED = 77299.1389 1-4 NB = 25653.3089 1-4 EEL = 341114.4713 VDWAALS = 216362.6735 EELEC = -2800654.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 82762.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526669.2827 EKtot = 533405.8533 EPtot = -2060075.1360 BOND = 22067.1708 ANGLE = 58831.7055 DIHED = 77392.5531 1-4 NB = 25542.8918 1-4 EEL = 340907.6364 VDWAALS = 216156.3311 EELEC = -2800973.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 82763.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526671.2569 EKtot = 532853.9471 EPtot = -2059525.2040 BOND = 22197.1117 ANGLE = 58406.4355 DIHED = 77128.3829 1-4 NB = 25669.1481 1-4 EEL = 341275.6412 VDWAALS = 217563.9056 EELEC = -2801765.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 82764.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526667.6359 EKtot = 533161.9110 EPtot = -2059829.5469 BOND = 22071.8502 ANGLE = 58429.3240 DIHED = 77324.6676 1-4 NB = 25645.8520 1-4 EEL = 341374.3247 VDWAALS = 217278.5987 EELEC = -2801954.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 82765.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526670.5262 EKtot = 532960.4253 EPtot = -2059630.9515 BOND = 22209.4478 ANGLE = 58326.4980 DIHED = 77369.5524 1-4 NB = 25577.1948 1-4 EEL = 341315.3592 VDWAALS = 217888.8387 EELEC = -2802317.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 82766.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526669.5440 EKtot = 533131.4117 EPtot = -2059800.9558 BOND = 22105.6832 ANGLE = 58557.9386 DIHED = 77376.8118 1-4 NB = 25604.6790 1-4 EEL = 341253.2191 VDWAALS = 216430.1576 EELEC = -2801129.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 82767.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526662.9025 EKtot = 532671.2510 EPtot = -2059334.1534 BOND = 22103.2232 ANGLE = 58374.5009 DIHED = 77074.3446 1-4 NB = 25659.6537 1-4 EEL = 341042.0261 VDWAALS = 216790.8320 EELEC = -2800378.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 82768.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526663.0735 EKtot = 532082.2352 EPtot = -2058745.3086 BOND = 21925.9253 ANGLE = 58433.3387 DIHED = 77431.2574 1-4 NB = 25610.0873 1-4 EEL = 341483.4988 VDWAALS = 218007.6754 EELEC = -2801637.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 82769.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526668.8562 EKtot = 533026.0197 EPtot = -2059694.8758 BOND = 22280.7024 ANGLE = 58210.7696 DIHED = 77419.4714 1-4 NB = 25655.9995 1-4 EEL = 341157.5235 VDWAALS = 216708.0657 EELEC = -2801127.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 82770.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526662.2488 EKtot = 533626.8859 EPtot = -2060289.1347 BOND = 21948.5927 ANGLE = 58440.5250 DIHED = 77365.6677 1-4 NB = 25759.9626 1-4 EEL = 341428.4539 VDWAALS = 217149.5354 EELEC = -2802381.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 82771.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526667.8855 EKtot = 532925.9287 EPtot = -2059593.8142 BOND = 21976.1503 ANGLE = 58611.6518 DIHED = 77504.8105 1-4 NB = 25600.3351 1-4 EEL = 341218.2143 VDWAALS = 215744.5157 EELEC = -2800249.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 82772.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526667.8197 EKtot = 532493.7399 EPtot = -2059161.5596 BOND = 22170.9314 ANGLE = 58445.8992 DIHED = 77576.8917 1-4 NB = 25702.1575 1-4 EEL = 341211.9396 VDWAALS = 216414.8114 EELEC = -2800684.1904 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) = 82773.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526661.3594 EKtot = 533881.3397 EPtot = -2060542.6991 BOND = 21945.6601 ANGLE = 58615.0675 DIHED = 77393.0170 1-4 NB = 25570.2155 1-4 EEL = 341071.5962 VDWAALS = 216711.3154 EELEC = -2801849.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 82774.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526666.2551 EKtot = 532588.9829 EPtot = -2059255.2380 BOND = 22250.5663 ANGLE = 58409.4479 DIHED = 77541.2663 1-4 NB = 25561.6935 1-4 EEL = 340894.4328 VDWAALS = 217527.0590 EELEC = -2801439.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 82775.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526666.3506 EKtot = 533269.3368 EPtot = -2059935.6874 BOND = 22060.7478 ANGLE = 58491.4874 DIHED = 77372.3231 1-4 NB = 25717.5540 1-4 EEL = 341238.2998 VDWAALS = 217568.5706 EELEC = -2802384.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 82776.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526664.4941 EKtot = 533089.4322 EPtot = -2059753.9263 BOND = 22209.3712 ANGLE = 58728.5622 DIHED = 77460.5449 1-4 NB = 25533.3107 1-4 EEL = 341099.7585 VDWAALS = 216651.1325 EELEC = -2801436.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 82777.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526664.6018 EKtot = 534119.6278 EPtot = -2060784.2296 BOND = 22373.3867 ANGLE = 58763.4717 DIHED = 77317.8547 1-4 NB = 25480.2111 1-4 EEL = 340686.7186 VDWAALS = 217456.6328 EELEC = -2802862.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 82778.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526668.6766 EKtot = 532702.6183 EPtot = -2059371.2949 BOND = 22286.3124 ANGLE = 58456.7260 DIHED = 77516.3039 1-4 NB = 25690.5854 1-4 EEL = 341219.5436 VDWAALS = 216177.0512 EELEC = -2800717.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 82779.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526664.5265 EKtot = 533641.1162 EPtot = -2060305.6427 BOND = 22126.6723 ANGLE = 58592.5703 DIHED = 77400.8223 1-4 NB = 25683.0353 1-4 EEL = 340711.9600 VDWAALS = 216845.7619 EELEC = -2801666.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 82780.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526663.2297 EKtot = 532888.4119 EPtot = -2059551.6416 BOND = 22157.4134 ANGLE = 58515.5931 DIHED = 77261.3009 1-4 NB = 25692.8227 1-4 EEL = 340942.7662 VDWAALS = 216958.7398 EELEC = -2801080.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 82781.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526671.2740 EKtot = 532718.2042 EPtot = -2059389.4782 BOND = 22192.2919 ANGLE = 58543.5023 DIHED = 77308.2411 1-4 NB = 25547.2367 1-4 EEL = 340886.7779 VDWAALS = 217421.6679 EELEC = -2801289.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 82782.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526671.8128 EKtot = 533845.9200 EPtot = -2060517.7328 BOND = 22267.0785 ANGLE = 58381.5085 DIHED = 77430.9770 1-4 NB = 25709.4126 1-4 EEL = 341071.8011 VDWAALS = 217093.9172 EELEC = -2802472.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 82783.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526670.7812 EKtot = 533120.9884 EPtot = -2059791.7696 BOND = 22199.8484 ANGLE = 58590.7799 DIHED = 77438.8709 1-4 NB = 25740.1628 1-4 EEL = 341152.7583 VDWAALS = 216788.4968 EELEC = -2801702.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 82784.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526667.2465 EKtot = 532191.7872 EPtot = -2058859.0337 BOND = 22253.9778 ANGLE = 59000.9529 DIHED = 77122.7464 1-4 NB = 25679.9363 1-4 EEL = 340941.4169 VDWAALS = 217395.4015 EELEC = -2801253.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 82785.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526667.2836 EKtot = 532439.4791 EPtot = -2059106.7627 BOND = 22047.3757 ANGLE = 58705.1573 DIHED = 77529.0439 1-4 NB = 25689.6451 1-4 EEL = 341196.1264 VDWAALS = 217617.4890 EELEC = -2801891.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 82786.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526670.6965 EKtot = 534169.7362 EPtot = -2060840.4327 BOND = 22137.6970 ANGLE = 59090.1797 DIHED = 77447.0954 1-4 NB = 25732.9313 1-4 EEL = 341252.6144 VDWAALS = 217476.1299 EELEC = -2803977.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 82787.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526668.9747 EKtot = 532911.3397 EPtot = -2059580.3145 BOND = 22351.7524 ANGLE = 58652.8549 DIHED = 77464.2572 1-4 NB = 25582.6520 1-4 EEL = 340925.4160 VDWAALS = 217348.3970 EELEC = -2801905.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 82788.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526669.0444 EKtot = 533071.5580 EPtot = -2059740.6024 BOND = 22202.4142 ANGLE = 58592.9808 DIHED = 77331.6299 1-4 NB = 25653.8901 1-4 EEL = 341088.3175 VDWAALS = 218619.7001 EELEC = -2803229.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 82789.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526668.3242 EKtot = 532380.3504 EPtot = -2059048.6746 BOND = 22142.3412 ANGLE = 58902.2851 DIHED = 77184.6647 1-4 NB = 25632.8649 1-4 EEL = 341032.8365 VDWAALS = 218134.8822 EELEC = -2802078.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 82790.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526658.3691 EKtot = 532952.8899 EPtot = -2059611.2590 BOND = 22302.6422 ANGLE = 58397.5684 DIHED = 77372.2310 1-4 NB = 25796.1561 1-4 EEL = 341138.1104 VDWAALS = 217262.0894 EELEC = -2801880.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 82791.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526669.0801 EKtot = 532809.7011 EPtot = -2059478.7812 BOND = 22106.3862 ANGLE = 58603.2968 DIHED = 77578.4640 1-4 NB = 25724.0023 1-4 EEL = 341045.9539 VDWAALS = 217187.5999 EELEC = -2801724.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 82792.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526670.4827 EKtot = 533318.1859 EPtot = -2059988.6686 BOND = 22148.4813 ANGLE = 58408.5991 DIHED = 77633.3035 1-4 NB = 25530.5033 1-4 EEL = 341390.9918 VDWAALS = 217897.9211 EELEC = -2802998.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 82793.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526668.6651 EKtot = 533489.3170 EPtot = -2060157.9821 BOND = 22106.6009 ANGLE = 58563.1569 DIHED = 77370.7949 1-4 NB = 25713.7292 1-4 EEL = 341144.1674 VDWAALS = 218879.8206 EELEC = -2803936.2519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 82794.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526673.0086 EKtot = 532923.2908 EPtot = -2059596.2994 BOND = 21954.8218 ANGLE = 58346.3810 DIHED = 77261.4219 1-4 NB = 25628.7576 1-4 EEL = 341272.1906 VDWAALS = 217402.4179 EELEC = -2801462.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 82795.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526668.6334 EKtot = 533445.9158 EPtot = -2060114.5492 BOND = 21942.9752 ANGLE = 58676.6884 DIHED = 77198.2597 1-4 NB = 25680.8990 1-4 EEL = 341303.7496 VDWAALS = 216223.0692 EELEC = -2801140.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 82796.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1526667.8167 EKtot = 534285.1885 EPtot = -2060953.0052 BOND = 22070.4985 ANGLE = 58788.9608 DIHED = 77426.3844 1-4 NB = 25789.6224 1-4 EEL = 341202.6094 VDWAALS = 217707.9250 EELEC = -2803939.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 82797.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526662.1355 EKtot = 532711.9298 EPtot = -2059374.0653 BOND = 22187.8387 ANGLE = 58651.1974 DIHED = 77427.8860 1-4 NB = 25561.4652 1-4 EEL = 341272.7459 VDWAALS = 217672.2136 EELEC = -2802147.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 82798.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526668.7884 EKtot = 532792.5698 EPtot = -2059461.3582 BOND = 22050.9622 ANGLE = 58401.1368 DIHED = 77392.0342 1-4 NB = 25687.2404 1-4 EEL = 341050.0994 VDWAALS = 217251.7860 EELEC = -2801294.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 82799.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526664.2335 EKtot = 533168.1542 EPtot = -2059832.3877 BOND = 22081.2993 ANGLE = 58833.3510 DIHED = 77441.3234 1-4 NB = 25544.4753 1-4 EEL = 341037.6320 VDWAALS = 218904.6072 EELEC = -2803675.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 82800.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526664.6436 EKtot = 532659.6213 EPtot = -2059324.2649 BOND = 21774.0122 ANGLE = 58680.0282 DIHED = 77462.0810 1-4 NB = 25585.5416 1-4 EEL = 340772.4488 VDWAALS = 216141.8045 EELEC = -2799740.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 82801.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526665.3870 EKtot = 532832.2151 EPtot = -2059497.6021 BOND = 22038.1019 ANGLE = 58590.1016 DIHED = 77217.5125 1-4 NB = 25783.8335 1-4 EEL = 341021.9758 VDWAALS = 218267.3345 EELEC = -2802416.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 82802.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526664.8593 EKtot = 532794.0990 EPtot = -2059458.9583 BOND = 22538.5703 ANGLE = 58454.9622 DIHED = 77256.0111 1-4 NB = 25610.6747 1-4 EEL = 340587.6902 VDWAALS = 217996.1152 EELEC = -2801902.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 82803.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526668.5225 EKtot = 532446.2288 EPtot = -2059114.7512 BOND = 22049.1021 ANGLE = 58467.1698 DIHED = 77417.3562 1-4 NB = 25719.2489 1-4 EEL = 341196.2048 VDWAALS = 216667.5018 EELEC = -2800631.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 82804.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526664.3926 EKtot = 532954.4694 EPtot = -2059618.8620 BOND = 22313.7918 ANGLE = 58659.1807 DIHED = 77389.6427 1-4 NB = 25582.5324 1-4 EEL = 340905.9695 VDWAALS = 217812.5196 EELEC = -2802282.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 82805.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526669.1885 EKtot = 532904.7465 EPtot = -2059573.9350 BOND = 21833.5442 ANGLE = 58549.8202 DIHED = 77394.2643 1-4 NB = 25783.3560 1-4 EEL = 341215.4479 VDWAALS = 217360.9772 EELEC = -2801711.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 82806.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526666.1415 EKtot = 532884.8842 EPtot = -2059551.0258 BOND = 22020.0283 ANGLE = 58737.2498 DIHED = 77195.0587 1-4 NB = 25567.3825 1-4 EEL = 341169.8687 VDWAALS = 216109.5766 EELEC = -2800350.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 82807.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526671.4079 EKtot = 532680.7743 EPtot = -2059352.1822 BOND = 22135.9277 ANGLE = 58567.3793 DIHED = 77371.3439 1-4 NB = 25629.0777 1-4 EEL = 341376.7455 VDWAALS = 216898.8987 EELEC = -2801331.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 82808.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526665.5954 EKtot = 533207.4838 EPtot = -2059873.0793 BOND = 22037.9308 ANGLE = 58909.0288 DIHED = 77314.6011 1-4 NB = 25706.9906 1-4 EEL = 341190.7697 VDWAALS = 217230.7101 EELEC = -2802263.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 82809.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526669.5168 EKtot = 532468.0114 EPtot = -2059137.5282 BOND = 22037.4344 ANGLE = 58799.1290 DIHED = 77422.1716 1-4 NB = 25819.3183 1-4 EEL = 340997.7794 VDWAALS = 216517.8976 EELEC = -2800731.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 82810.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526667.3089 EKtot = 533293.8403 EPtot = -2059961.1492 BOND = 22003.8487 ANGLE = 58748.5644 DIHED = 77421.2174 1-4 NB = 25704.3781 1-4 EEL = 341063.6095 VDWAALS = 216544.2285 EELEC = -2801446.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 82811.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526669.9748 EKtot = 533278.4349 EPtot = -2059948.4097 BOND = 22058.3058 ANGLE = 58464.2307 DIHED = 77410.1329 1-4 NB = 25696.2943 1-4 EEL = 341090.4275 VDWAALS = 217451.3666 EELEC = -2802119.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 82812.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526662.4980 EKtot = 532444.4176 EPtot = -2059106.9156 BOND = 22077.1920 ANGLE = 58808.5462 DIHED = 77372.8252 1-4 NB = 25712.9616 1-4 EEL = 341063.4567 VDWAALS = 217299.7967 EELEC = -2801441.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 82813.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526664.2835 EKtot = 532820.3013 EPtot = -2059484.5847 BOND = 22011.0435 ANGLE = 59091.5250 DIHED = 77131.4284 1-4 NB = 25656.6309 1-4 EEL = 341003.5258 VDWAALS = 218060.0319 EELEC = -2802438.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 82814.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526672.6356 EKtot = 533113.9853 EPtot = -2059786.6210 BOND = 21891.1058 ANGLE = 58458.9236 DIHED = 77325.9172 1-4 NB = 25697.1590 1-4 EEL = 341185.0378 VDWAALS = 218854.1307 EELEC = -2803198.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 82815.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526673.8598 EKtot = 533660.0594 EPtot = -2060333.9191 BOND = 22146.5652 ANGLE = 58626.3294 DIHED = 77353.2323 1-4 NB = 25640.8322 1-4 EEL = 341271.5827 VDWAALS = 217481.3943 EELEC = -2802853.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 82816.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526668.5675 EKtot = 533141.1000 EPtot = -2059809.6675 BOND = 22057.6186 ANGLE = 59064.2769 DIHED = 77381.0677 1-4 NB = 25559.7576 1-4 EEL = 341101.5190 VDWAALS = 217837.9130 EELEC = -2802811.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 82817.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526670.6513 EKtot = 533638.1870 EPtot = -2060308.8383 BOND = 21987.8517 ANGLE = 58431.3049 DIHED = 77342.4014 1-4 NB = 25656.5067 1-4 EEL = 341113.9264 VDWAALS = 217505.9669 EELEC = -2802346.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 82818.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526664.7052 EKtot = 533580.4688 EPtot = -2060245.1740 BOND = 21995.7953 ANGLE = 58755.8725 DIHED = 77366.1640 1-4 NB = 25741.2203 1-4 EEL = 341185.9300 VDWAALS = 215664.0021 EELEC = -2800954.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 82819.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526663.1387 EKtot = 533370.9309 EPtot = -2060034.0696 BOND = 22084.4258 ANGLE = 58566.7881 DIHED = 77394.3317 1-4 NB = 25684.3568 1-4 EEL = 341114.5700 VDWAALS = 218487.3206 EELEC = -2803365.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 82820.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526665.9204 EKtot = 532671.5167 EPtot = -2059337.4371 BOND = 22090.5438 ANGLE = 58600.7143 DIHED = 77402.4650 1-4 NB = 25629.2192 1-4 EEL = 340989.4063 VDWAALS = 216060.7880 EELEC = -2800110.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 82821.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526658.5045 EKtot = 532018.1286 EPtot = -2058676.6331 BOND = 22063.9706 ANGLE = 58563.0636 DIHED = 77495.3739 1-4 NB = 25672.3682 1-4 EEL = 341235.1634 VDWAALS = 215379.9582 EELEC = -2799086.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 82822.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526669.8050 EKtot = 532842.6362 EPtot = -2059512.4412 BOND = 21663.5555 ANGLE = 58866.9354 DIHED = 77298.3322 1-4 NB = 25906.2096 1-4 EEL = 341327.3457 VDWAALS = 217137.1651 EELEC = -2801711.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 82823.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526665.3672 EKtot = 533100.6816 EPtot = -2059766.0488 BOND = 22219.1034 ANGLE = 58451.1867 DIHED = 77435.5677 1-4 NB = 25691.4397 1-4 EEL = 341295.6664 VDWAALS = 217155.1796 EELEC = -2802014.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 82824.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526665.4434 EKtot = 532944.7497 EPtot = -2059610.1932 BOND = 22302.7435 ANGLE = 59006.2479 DIHED = 77469.5877 1-4 NB = 25576.0507 1-4 EEL = 341139.8436 VDWAALS = 217666.3238 EELEC = -2802770.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 82825.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526670.2627 EKtot = 533489.5136 EPtot = -2060159.7763 BOND = 22093.0328 ANGLE = 58727.0152 DIHED = 77117.9759 1-4 NB = 25718.9188 1-4 EEL = 341178.2777 VDWAALS = 217967.3744 EELEC = -2802962.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 82826.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526664.2038 EKtot = 532915.3978 EPtot = -2059579.6016 BOND = 22262.5568 ANGLE = 59001.1717 DIHED = 77292.7423 1-4 NB = 25664.4212 1-4 EEL = 340940.2756 VDWAALS = 216360.2072 EELEC = -2801100.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 82827.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526668.7341 EKtot = 532804.5427 EPtot = -2059473.2768 BOND = 22061.8683 ANGLE = 58735.7930 DIHED = 77322.4995 1-4 NB = 25734.7979 1-4 EEL = 341329.9544 VDWAALS = 218215.5425 EELEC = -2802873.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 82828.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526666.7375 EKtot = 533169.4097 EPtot = -2059836.1472 BOND = 22150.0975 ANGLE = 58344.0467 DIHED = 77345.3798 1-4 NB = 25815.7937 1-4 EEL = 341148.3500 VDWAALS = 217464.5856 EELEC = -2802104.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 82829.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526666.2531 EKtot = 532823.5056 EPtot = -2059489.7588 BOND = 22041.1139 ANGLE = 58550.2080 DIHED = 77173.1726 1-4 NB = 25661.7605 1-4 EEL = 340988.8950 VDWAALS = 216449.3097 EELEC = -2800354.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 82830.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526666.9020 EKtot = 533159.5948 EPtot = -2059826.4968 BOND = 22239.1706 ANGLE = 58310.6671 DIHED = 77393.6986 1-4 NB = 25667.7650 1-4 EEL = 341088.4586 VDWAALS = 217267.5995 EELEC = -2801793.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 82831.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526664.2672 EKtot = 532953.6288 EPtot = -2059617.8960 BOND = 22175.8788 ANGLE = 58431.5084 DIHED = 77261.4631 1-4 NB = 25535.0869 1-4 EEL = 340525.6231 VDWAALS = 217497.9087 EELEC = -2801045.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 82832.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526662.4221 EKtot = 532419.4906 EPtot = -2059081.9128 BOND = 22349.2350 ANGLE = 58542.1683 DIHED = 77308.3198 1-4 NB = 25594.2201 1-4 EEL = 340945.4601 VDWAALS = 215976.3233 EELEC = -2799797.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 82833.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526668.2802 EKtot = 532954.2695 EPtot = -2059622.5496 BOND = 22146.8062 ANGLE = 58437.6981 DIHED = 77376.8754 1-4 NB = 25675.7711 1-4 EEL = 340903.3578 VDWAALS = 217972.1653 EELEC = -2802135.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 82834.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526667.3390 EKtot = 532640.5805 EPtot = -2059307.9195 BOND = 22049.8257 ANGLE = 58710.7050 DIHED = 77471.7879 1-4 NB = 25797.3753 1-4 EEL = 341253.0966 VDWAALS = 217706.2675 EELEC = -2802296.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 82835.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526666.7888 EKtot = 532467.4562 EPtot = -2059134.2450 BOND = 22023.2274 ANGLE = 58671.2438 DIHED = 77489.6836 1-4 NB = 25683.9542 1-4 EEL = 341088.1122 VDWAALS = 216672.3153 EELEC = -2800762.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 82836.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526670.9129 EKtot = 533239.1367 EPtot = -2059910.0496 BOND = 21964.2397 ANGLE = 58499.9835 DIHED = 77422.8785 1-4 NB = 25701.2274 1-4 EEL = 341028.6728 VDWAALS = 217959.4388 EELEC = -2802486.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 82837.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526662.8878 EKtot = 532253.5193 EPtot = -2058916.4070 BOND = 22327.3351 ANGLE = 58389.3390 DIHED = 77391.5871 1-4 NB = 25659.5214 1-4 EEL = 341349.2953 VDWAALS = 217649.2861 EELEC = -2801682.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 82838.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526661.6973 EKtot = 532883.4087 EPtot = -2059545.1059 BOND = 22270.0601 ANGLE = 58691.7819 DIHED = 77338.9912 1-4 NB = 25696.9302 1-4 EEL = 341017.9477 VDWAALS = 218090.3361 EELEC = -2802651.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 82839.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526667.2209 EKtot = 532962.3868 EPtot = -2059629.6077 BOND = 22071.6375 ANGLE = 58742.1400 DIHED = 77407.7235 1-4 NB = 25754.7668 1-4 EEL = 341022.8325 VDWAALS = 217440.4165 EELEC = -2802069.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 82840.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526667.5437 EKtot = 532819.7164 EPtot = -2059487.2601 BOND = 22203.9833 ANGLE = 58761.1369 DIHED = 77568.0378 1-4 NB = 25718.8692 1-4 EEL = 341248.5046 VDWAALS = 217281.8334 EELEC = -2802269.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 82841.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526667.2033 EKtot = 533346.9415 EPtot = -2060014.1448 BOND = 22274.7003 ANGLE = 58615.3956 DIHED = 77442.0508 1-4 NB = 25615.7638 1-4 EEL = 341109.8652 VDWAALS = 217961.6013 EELEC = -2803033.5218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 82842.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526670.8262 EKtot = 532602.5422 EPtot = -2059273.3684 BOND = 22143.3087 ANGLE = 58453.1487 DIHED = 77451.1217 1-4 NB = 25609.5383 1-4 EEL = 341226.7514 VDWAALS = 216159.5975 EELEC = -2800316.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 82843.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526669.4404 EKtot = 532708.3242 EPtot = -2059377.7646 BOND = 22391.9722 ANGLE = 58748.2484 DIHED = 77194.5451 1-4 NB = 25592.4853 1-4 EEL = 341040.8951 VDWAALS = 217661.1485 EELEC = -2802007.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 82844.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526664.0964 EKtot = 533227.4260 EPtot = -2059891.5223 BOND = 22253.3296 ANGLE = 58662.9179 DIHED = 77212.8886 1-4 NB = 25616.4151 1-4 EEL = 341004.4663 VDWAALS = 218971.6549 EELEC = -2803613.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 82845.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526670.3478 EKtot = 533037.4992 EPtot = -2059707.8470 BOND = 22016.7659 ANGLE = 58702.8881 DIHED = 77307.0073 1-4 NB = 25621.6458 1-4 EEL = 340901.8118 VDWAALS = 216593.8888 EELEC = -2800851.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 82846.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526665.5458 EKtot = 532461.8006 EPtot = -2059127.3464 BOND = 22296.2889 ANGLE = 58843.7165 DIHED = 77343.9935 1-4 NB = 25702.1512 1-4 EEL = 340930.4372 VDWAALS = 217280.6353 EELEC = -2801524.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 82847.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526670.9784 EKtot = 533790.9164 EPtot = -2060461.8948 BOND = 22286.9254 ANGLE = 58764.5496 DIHED = 77391.6873 1-4 NB = 25698.9646 1-4 EEL = 341104.1063 VDWAALS = 215967.3056 EELEC = -2801675.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 82848.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526671.1220 EKtot = 533626.9331 EPtot = -2060298.0551 BOND = 21900.2730 ANGLE = 58574.2997 DIHED = 77301.2915 1-4 NB = 25752.3090 1-4 EEL = 341300.6009 VDWAALS = 217737.0287 EELEC = -2802863.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 82849.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526666.9643 EKtot = 533702.2912 EPtot = -2060369.2555 BOND = 22129.9386 ANGLE = 58650.8215 DIHED = 77210.5169 1-4 NB = 25686.9857 1-4 EEL = 341102.5216 VDWAALS = 217458.7655 EELEC = -2802608.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 82850.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526666.3252 EKtot = 532713.0910 EPtot = -2059379.4163 BOND = 22174.4891 ANGLE = 58671.4800 DIHED = 77244.1981 1-4 NB = 25733.0772 1-4 EEL = 341313.0733 VDWAALS = 217608.0713 EELEC = -2802123.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 82851.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526667.1066 EKtot = 533608.2477 EPtot = -2060275.3543 BOND = 22075.3883 ANGLE = 58573.3526 DIHED = 77393.2703 1-4 NB = 25614.8460 1-4 EEL = 341024.2977 VDWAALS = 217189.2176 EELEC = -2802145.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 82852.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526663.6642 EKtot = 532495.0239 EPtot = -2059158.6881 BOND = 22125.1534 ANGLE = 58600.8762 DIHED = 77371.4239 1-4 NB = 25670.2911 1-4 EEL = 340752.9945 VDWAALS = 216457.0681 EELEC = -2800136.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 82853.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526663.9820 EKtot = 532469.3890 EPtot = -2059133.3709 BOND = 22207.0672 ANGLE = 58783.0997 DIHED = 77345.7924 1-4 NB = 25574.8735 1-4 EEL = 340610.1768 VDWAALS = 217206.5245 EELEC = -2800860.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 82854.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526668.7651 EKtot = 533331.3542 EPtot = -2060000.1193 BOND = 22035.1418 ANGLE = 58748.6259 DIHED = 77260.6171 1-4 NB = 25616.5765 1-4 EEL = 341030.4866 VDWAALS = 216033.0890 EELEC = -2800724.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 82855.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526667.2257 EKtot = 532982.4079 EPtot = -2059649.6336 BOND = 22216.7020 ANGLE = 58706.5806 DIHED = 77368.1744 1-4 NB = 25570.1653 1-4 EEL = 340861.6224 VDWAALS = 216561.8229 EELEC = -2800934.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 82856.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526660.7860 EKtot = 532216.3805 EPtot = -2058877.1665 BOND = 22004.0654 ANGLE = 58339.0164 DIHED = 77393.7450 1-4 NB = 25723.7490 1-4 EEL = 341063.9923 VDWAALS = 217367.3212 EELEC = -2800769.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 82857.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526668.3809 EKtot = 532839.3701 EPtot = -2059507.7510 BOND = 22272.0201 ANGLE = 58698.4834 DIHED = 77286.1870 1-4 NB = 25575.0528 1-4 EEL = 341153.1766 VDWAALS = 218111.5180 EELEC = -2802604.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 82858.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526664.1816 EKtot = 532275.9534 EPtot = -2058940.1350 BOND = 22282.2735 ANGLE = 58730.6637 DIHED = 77288.5736 1-4 NB = 25589.4360 1-4 EEL = 341024.9227 VDWAALS = 218732.7984 EELEC = -2802588.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 82859.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526675.0696 EKtot = 533168.1013 EPtot = -2059843.1709 BOND = 21871.3151 ANGLE = 58229.7431 DIHED = 77305.7274 1-4 NB = 25708.7379 1-4 EEL = 341306.1868 VDWAALS = 217970.2526 EELEC = -2802235.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 82860.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526669.0069 EKtot = 533111.9133 EPtot = -2059780.9202 BOND = 21915.3815 ANGLE = 58520.9547 DIHED = 77377.5015 1-4 NB = 25719.5541 1-4 EEL = 341141.4925 VDWAALS = 217356.8137 EELEC = -2801812.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 82861.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526668.4911 EKtot = 533060.5203 EPtot = -2059729.0115 BOND = 22387.3004 ANGLE = 58608.0113 DIHED = 77284.0272 1-4 NB = 25558.7027 1-4 EEL = 341076.8993 VDWAALS = 217719.5039 EELEC = -2802363.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 82862.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526671.8151 EKtot = 533217.8261 EPtot = -2059889.6412 BOND = 22189.8348 ANGLE = 58447.5258 DIHED = 77499.7579 1-4 NB = 25648.5761 1-4 EEL = 341030.3207 VDWAALS = 217384.2163 EELEC = -2802089.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 82863.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526663.9817 EKtot = 532547.5866 EPtot = -2059211.5683 BOND = 22213.1144 ANGLE = 58424.9641 DIHED = 77302.5086 1-4 NB = 25619.7019 1-4 EEL = 340952.0078 VDWAALS = 217857.0009 EELEC = -2801580.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 82864.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526670.3750 EKtot = 533200.4265 EPtot = -2059870.8015 BOND = 21954.1337 ANGLE = 58739.2859 DIHED = 77399.9548 1-4 NB = 25673.1570 1-4 EEL = 340980.3663 VDWAALS = 218094.9473 EELEC = -2802712.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 82865.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526669.4407 EKtot = 533701.5511 EPtot = -2060370.9918 BOND = 22034.3217 ANGLE = 58376.6167 DIHED = 77411.5943 1-4 NB = 25670.7272 1-4 EEL = 341251.8725 VDWAALS = 216917.3483 EELEC = -2802033.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 82866.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526669.3590 EKtot = 533238.6133 EPtot = -2059907.9723 BOND = 21981.5886 ANGLE = 58770.4513 DIHED = 77328.3224 1-4 NB = 25591.4479 1-4 EEL = 341206.1294 VDWAALS = 216768.7658 EELEC = -2801554.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 82867.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526671.1264 EKtot = 533262.8363 EPtot = -2059933.9627 BOND = 22139.7160 ANGLE = 58426.9137 DIHED = 77497.1154 1-4 NB = 25695.4356 1-4 EEL = 341188.4546 VDWAALS = 216570.3500 EELEC = -2801451.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 82868.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526666.4008 EKtot = 532953.9975 EPtot = -2059620.3982 BOND = 22083.0518 ANGLE = 58431.4678 DIHED = 77260.3518 1-4 NB = 25754.7550 1-4 EEL = 341156.7080 VDWAALS = 216577.8697 EELEC = -2800884.6023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 82869.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526666.0430 EKtot = 532968.5080 EPtot = -2059634.5510 BOND = 22058.3854 ANGLE = 58446.6320 DIHED = 77510.2688 1-4 NB = 25707.7694 1-4 EEL = 341111.1385 VDWAALS = 216967.4873 EELEC = -2801436.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 82870.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526664.5809 EKtot = 532694.6357 EPtot = -2059359.2166 BOND = 22220.9351 ANGLE = 58497.3297 DIHED = 77479.3440 1-4 NB = 25721.3893 1-4 EEL = 341206.6354 VDWAALS = 216891.2334 EELEC = -2801376.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 82871.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526668.6320 EKtot = 533279.9522 EPtot = -2059948.5842 BOND = 22075.4592 ANGLE = 58578.0205 DIHED = 77315.5076 1-4 NB = 25604.0896 1-4 EEL = 340943.8118 VDWAALS = 218456.8333 EELEC = -2802922.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 82872.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526664.5455 EKtot = 533689.8386 EPtot = -2060354.3841 BOND = 21865.6095 ANGLE = 58743.2299 DIHED = 77335.8742 1-4 NB = 25677.5355 1-4 EEL = 341024.1181 VDWAALS = 216369.6053 EELEC = -2801370.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 82873.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526669.9957 EKtot = 532978.4781 EPtot = -2059648.4738 BOND = 21934.1559 ANGLE = 58221.7987 DIHED = 77489.0717 1-4 NB = 25684.3284 1-4 EEL = 341311.1001 VDWAALS = 216439.3213 EELEC = -2800728.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 82874.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526660.2448 EKtot = 533364.4860 EPtot = -2060024.7307 BOND = 22232.7510 ANGLE = 58398.6205 DIHED = 77412.1411 1-4 NB = 25695.5516 1-4 EEL = 341141.5308 VDWAALS = 217952.1742 EELEC = -2802857.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 82875.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526673.0147 EKtot = 532992.3687 EPtot = -2059665.3834 BOND = 21894.1274 ANGLE = 58666.6043 DIHED = 77388.9825 1-4 NB = 25698.5344 1-4 EEL = 341214.4723 VDWAALS = 215985.3267 EELEC = -2800513.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 82876.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526668.4579 EKtot = 533665.1291 EPtot = -2060333.5870 BOND = 22197.4102 ANGLE = 58588.7513 DIHED = 77266.7186 1-4 NB = 25615.2590 1-4 EEL = 340949.3316 VDWAALS = 217726.9234 EELEC = -2802677.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 82877.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526668.8202 EKtot = 533409.8441 EPtot = -2060078.6643 BOND = 22104.4038 ANGLE = 57866.4058 DIHED = 77376.6413 1-4 NB = 25719.8983 1-4 EEL = 341523.3447 VDWAALS = 217028.1328 EELEC = -2801697.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 82878.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526663.7736 EKtot = 532383.1758 EPtot = -2059046.9494 BOND = 21945.6556 ANGLE = 58386.2774 DIHED = 77402.6926 1-4 NB = 25674.9820 1-4 EEL = 341076.7728 VDWAALS = 215740.3402 EELEC = -2799273.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 82879.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526665.4311 EKtot = 532805.8052 EPtot = -2059471.2363 BOND = 21904.6822 ANGLE = 58344.4578 DIHED = 77293.8690 1-4 NB = 25678.0643 1-4 EEL = 341344.0023 VDWAALS = 216733.1316 EELEC = -2800769.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 82880.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526670.2238 EKtot = 532137.6839 EPtot = -2058807.9077 BOND = 21818.3433 ANGLE = 58411.8539 DIHED = 77436.6940 1-4 NB = 25634.6304 1-4 EEL = 341319.1572 VDWAALS = 217261.0251 EELEC = -2800689.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 82881.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526666.0344 EKtot = 533117.1385 EPtot = -2059783.1729 BOND = 21997.9950 ANGLE = 58480.9769 DIHED = 77497.3109 1-4 NB = 25596.3329 1-4 EEL = 340980.4622 VDWAALS = 216941.6031 EELEC = -2801277.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 82882.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526664.3665 EKtot = 533162.8714 EPtot = -2059827.2378 BOND = 21989.8505 ANGLE = 58506.8446 DIHED = 77325.8823 1-4 NB = 25557.4888 1-4 EEL = 341340.4984 VDWAALS = 218026.0682 EELEC = -2802573.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 82883.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526668.7293 EKtot = 532448.1062 EPtot = -2059116.8355 BOND = 21831.8673 ANGLE = 58594.6939 DIHED = 77445.2145 1-4 NB = 25687.5835 1-4 EEL = 341412.1922 VDWAALS = 217227.0225 EELEC = -2801315.4094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 82884.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526662.2377 EKtot = 532688.8809 EPtot = -2059351.1185 BOND = 21959.6641 ANGLE = 58686.4483 DIHED = 77213.1024 1-4 NB = 25608.5480 1-4 EEL = 341337.4046 VDWAALS = 217271.3696 EELEC = -2801427.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 82885.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526656.7480 EKtot = 532610.4501 EPtot = -2059267.1981 BOND = 22265.2016 ANGLE = 58779.1799 DIHED = 77224.2772 1-4 NB = 25643.9976 1-4 EEL = 341032.9211 VDWAALS = 216700.8266 EELEC = -2800913.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 82886.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526663.2761 EKtot = 532125.6471 EPtot = -2058788.9232 BOND = 21920.3497 ANGLE = 58712.6719 DIHED = 77400.9278 1-4 NB = 25700.3291 1-4 EEL = 341115.2747 VDWAALS = 217225.2444 EELEC = -2800863.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 82887.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526665.9625 EKtot = 533099.8982 EPtot = -2059765.8608 BOND = 21940.9249 ANGLE = 58225.6816 DIHED = 77390.0935 1-4 NB = 25719.0327 1-4 EEL = 341125.6865 VDWAALS = 217021.7488 EELEC = -2801189.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 82888.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526671.1711 EKtot = 533555.9377 EPtot = -2060227.1088 BOND = 22156.9219 ANGLE = 58319.8196 DIHED = 77165.2790 1-4 NB = 25621.7331 1-4 EEL = 341005.3056 VDWAALS = 217319.0802 EELEC = -2801815.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 82889.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526664.3912 EKtot = 532744.5636 EPtot = -2059408.9548 BOND = 22149.9494 ANGLE = 58729.7780 DIHED = 77287.1996 1-4 NB = 25575.9841 1-4 EEL = 340657.6019 VDWAALS = 217863.1543 EELEC = -2801672.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 82890.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526663.3382 EKtot = 532650.8323 EPtot = -2059314.1705 BOND = 21938.6014 ANGLE = 58879.1838 DIHED = 77373.3397 1-4 NB = 25704.7425 1-4 EEL = 340852.0146 VDWAALS = 216355.4427 EELEC = -2800417.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 82891.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526666.9078 EKtot = 533728.6838 EPtot = -2060395.5915 BOND = 22185.6631 ANGLE = 58822.7340 DIHED = 77333.8046 1-4 NB = 25745.4274 1-4 EEL = 341046.3264 VDWAALS = 218763.2462 EELEC = -2804292.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 82892.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526667.6271 EKtot = 533495.1342 EPtot = -2060162.7612 BOND = 21981.8439 ANGLE = 58522.4757 DIHED = 77318.0665 1-4 NB = 25659.3038 1-4 EEL = 340977.5439 VDWAALS = 217528.4403 EELEC = -2802150.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 82893.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526670.7641 EKtot = 533269.9991 EPtot = -2059940.7632 BOND = 22103.2272 ANGLE = 58275.1789 DIHED = 77313.5171 1-4 NB = 25640.0224 1-4 EEL = 341146.1665 VDWAALS = 217497.3866 EELEC = -2801916.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 82894.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526665.6810 EKtot = 533710.3078 EPtot = -2060375.9888 BOND = 22098.7041 ANGLE = 58586.2660 DIHED = 77235.1870 1-4 NB = 25620.7287 1-4 EEL = 341048.1960 VDWAALS = 216646.5362 EELEC = -2801611.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 82895.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526667.8056 EKtot = 533192.1759 EPtot = -2059859.9815 BOND = 22009.7610 ANGLE = 58630.6559 DIHED = 77486.5241 1-4 NB = 25657.3949 1-4 EEL = 341132.1158 VDWAALS = 217233.6937 EELEC = -2802010.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 82896.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526665.7078 EKtot = 532796.9648 EPtot = -2059462.6726 BOND = 22151.3446 ANGLE = 58748.2059 DIHED = 77525.8900 1-4 NB = 25681.6701 1-4 EEL = 341230.1222 VDWAALS = 217644.1277 EELEC = -2802444.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 82897.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526668.5097 EKtot = 532919.8450 EPtot = -2059588.3547 BOND = 22060.0620 ANGLE = 58690.7427 DIHED = 77241.5084 1-4 NB = 25578.3741 1-4 EEL = 341062.8819 VDWAALS = 216927.5463 EELEC = -2801149.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 82898.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526665.1503 EKtot = 532959.6942 EPtot = -2059624.8444 BOND = 22170.1955 ANGLE = 58444.8635 DIHED = 77535.6057 1-4 NB = 25618.4463 1-4 EEL = 341141.7796 VDWAALS = 216925.6818 EELEC = -2801461.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 82899.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526662.6347 EKtot = 532618.5399 EPtot = -2059281.1746 BOND = 22352.8843 ANGLE = 58787.9368 DIHED = 77361.4578 1-4 NB = 25582.8794 1-4 EEL = 340822.7736 VDWAALS = 216964.2140 EELEC = -2801153.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 82900.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526667.1211 EKtot = 533582.1071 EPtot = -2060249.2282 BOND = 22197.2438 ANGLE = 58337.6150 DIHED = 77371.2051 1-4 NB = 25654.8378 1-4 EEL = 341089.8780 VDWAALS = 217459.7144 EELEC = -2802359.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 82901.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526669.9807 EKtot = 532774.0010 EPtot = -2059443.9817 BOND = 22042.6757 ANGLE = 58690.4474 DIHED = 77249.8791 1-4 NB = 25561.7842 1-4 EEL = 340596.1959 VDWAALS = 217697.2834 EELEC = -2801282.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 82902.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526669.8592 EKtot = 533273.3283 EPtot = -2059943.1875 BOND = 22211.3793 ANGLE = 58554.4800 DIHED = 77462.7540 1-4 NB = 25602.0333 1-4 EEL = 340997.2834 VDWAALS = 217058.7742 EELEC = -2801829.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 82903.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526666.8224 EKtot = 532939.8390 EPtot = -2059606.6614 BOND = 21942.9718 ANGLE = 58485.5942 DIHED = 77237.1326 1-4 NB = 25775.1039 1-4 EEL = 340854.4425 VDWAALS = 218850.4524 EELEC = -2802752.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 82904.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526663.3966 EKtot = 532595.9379 EPtot = -2059259.3345 BOND = 22038.3181 ANGLE = 58470.7570 DIHED = 77447.3824 1-4 NB = 25708.5356 1-4 EEL = 340932.7759 VDWAALS = 217160.7440 EELEC = -2801017.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 82905.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526668.3748 EKtot = 533545.3596 EPtot = -2060213.7344 BOND = 22248.8018 ANGLE = 58793.9189 DIHED = 77322.8203 1-4 NB = 25547.7006 1-4 EEL = 340757.3421 VDWAALS = 217949.9545 EELEC = -2802834.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 82906.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526669.1361 EKtot = 532953.7568 EPtot = -2059622.8930 BOND = 22086.4361 ANGLE = 58426.7854 DIHED = 77347.4765 1-4 NB = 25627.2787 1-4 EEL = 340970.3329 VDWAALS = 217347.4394 EELEC = -2801428.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 82907.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526657.1375 EKtot = 532543.5115 EPtot = -2059200.6490 BOND = 22229.1349 ANGLE = 58750.5200 DIHED = 77494.3863 1-4 NB = 25608.2436 1-4 EEL = 340850.1208 VDWAALS = 217258.8174 EELEC = -2801391.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 82908.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526664.8988 EKtot = 533520.9221 EPtot = -2060185.8210 BOND = 21953.5146 ANGLE = 58525.1114 DIHED = 77387.2347 1-4 NB = 25651.3564 1-4 EEL = 341012.0414 VDWAALS = 216509.0267 EELEC = -2801224.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 82909.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526669.4263 EKtot = 533159.4920 EPtot = -2059828.9183 BOND = 21962.7636 ANGLE = 58674.2678 DIHED = 77226.8624 1-4 NB = 25636.9040 1-4 EEL = 340948.0450 VDWAALS = 216663.8028 EELEC = -2800941.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 82910.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526666.8612 EKtot = 532363.4521 EPtot = -2059030.3133 BOND = 22026.6484 ANGLE = 58418.0998 DIHED = 77199.4174 1-4 NB = 25747.8319 1-4 EEL = 340940.9107 VDWAALS = 216961.9585 EELEC = -2800325.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 82911.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526662.4154 EKtot = 532690.7008 EPtot = -2059353.1162 BOND = 21974.3530 ANGLE = 58654.3583 DIHED = 77297.5868 1-4 NB = 25659.1816 1-4 EEL = 340922.5142 VDWAALS = 218044.8084 EELEC = -2801905.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 82912.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526664.7905 EKtot = 533323.5223 EPtot = -2059988.3128 BOND = 22039.9919 ANGLE = 58186.5559 DIHED = 77230.1061 1-4 NB = 25695.4504 1-4 EEL = 341155.8478 VDWAALS = 218308.5666 EELEC = -2802604.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 82913.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526670.2089 EKtot = 533131.8705 EPtot = -2059802.0794 BOND = 21902.7895 ANGLE = 58589.6169 DIHED = 77304.1221 1-4 NB = 25696.2159 1-4 EEL = 341026.7359 VDWAALS = 216753.7175 EELEC = -2801075.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 82914.000 TEMP(K) = 349.20 PRESS = 0.0 Etot = -1526668.4059 EKtot = 534180.1574 EPtot = -2060848.5632 BOND = 21895.8076 ANGLE = 58431.8062 DIHED = 77086.5829 1-4 NB = 25639.2439 1-4 EEL = 341056.0371 VDWAALS = 217135.2580 EELEC = -2802093.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 82915.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526663.8113 EKtot = 533226.9735 EPtot = -2059890.7847 BOND = 22200.7451 ANGLE = 58294.3106 DIHED = 77367.5185 1-4 NB = 25524.6230 1-4 EEL = 340905.6195 VDWAALS = 216320.7022 EELEC = -2800504.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 82916.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526665.2971 EKtot = 533310.5726 EPtot = -2059975.8697 BOND = 22093.6632 ANGLE = 58428.0351 DIHED = 77202.3311 1-4 NB = 25623.5684 1-4 EEL = 340966.5808 VDWAALS = 217398.4392 EELEC = -2801688.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 82917.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526666.9575 EKtot = 533079.3833 EPtot = -2059746.3407 BOND = 22041.8800 ANGLE = 58660.3086 DIHED = 77374.6730 1-4 NB = 25785.6178 1-4 EEL = 340701.5709 VDWAALS = 217411.5207 EELEC = -2801721.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 82918.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526665.7784 EKtot = 533236.5778 EPtot = -2059902.3563 BOND = 22129.4660 ANGLE = 58481.1544 DIHED = 77325.1723 1-4 NB = 25718.3455 1-4 EEL = 340976.1402 VDWAALS = 216743.7884 EELEC = -2801276.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 82919.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526660.9002 EKtot = 533752.0518 EPtot = -2060412.9520 BOND = 22202.9752 ANGLE = 58968.5442 DIHED = 77331.1942 1-4 NB = 25616.1730 1-4 EEL = 340666.1989 VDWAALS = 216531.6315 EELEC = -2801729.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 82920.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526666.8803 EKtot = 533221.7961 EPtot = -2059888.6764 BOND = 22190.6983 ANGLE = 58729.9699 DIHED = 77239.1950 1-4 NB = 25719.5922 1-4 EEL = 341064.4753 VDWAALS = 218474.6880 EELEC = -2803307.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 82921.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526671.7251 EKtot = 533784.8987 EPtot = -2060456.6237 BOND = 21871.5935 ANGLE = 58703.2744 DIHED = 77464.8034 1-4 NB = 25532.5747 1-4 EEL = 340674.6375 VDWAALS = 216820.8405 EELEC = -2801524.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 82922.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526668.3657 EKtot = 533820.8306 EPtot = -2060489.1963 BOND = 22149.9914 ANGLE = 58936.1347 DIHED = 77331.2402 1-4 NB = 25636.2279 1-4 EEL = 340805.3040 VDWAALS = 217094.5705 EELEC = -2802442.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 82923.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526668.6166 EKtot = 532888.5911 EPtot = -2059557.2077 BOND = 22111.0816 ANGLE = 58591.2408 DIHED = 77250.5897 1-4 NB = 25662.2931 1-4 EEL = 340872.9681 VDWAALS = 217428.8908 EELEC = -2801474.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 82924.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526660.1057 EKtot = 533477.9826 EPtot = -2060138.0883 BOND = 22199.7280 ANGLE = 58443.5077 DIHED = 77211.1853 1-4 NB = 25690.8452 1-4 EEL = 340908.4839 VDWAALS = 217341.0751 EELEC = -2801932.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 82925.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526660.6616 EKtot = 532547.9368 EPtot = -2059208.5985 BOND = 22119.2646 ANGLE = 58614.5638 DIHED = 77514.5381 1-4 NB = 25587.1252 1-4 EEL = 340775.0916 VDWAALS = 216077.4075 EELEC = -2799896.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 82926.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526671.2175 EKtot = 533517.5228 EPtot = -2060188.7403 BOND = 22174.1842 ANGLE = 58506.4285 DIHED = 77145.4313 1-4 NB = 25729.8431 1-4 EEL = 341101.9659 VDWAALS = 219083.3485 EELEC = -2803929.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 82927.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526669.4341 EKtot = 532823.8521 EPtot = -2059493.2863 BOND = 22221.9481 ANGLE = 58444.1325 DIHED = 77266.6511 1-4 NB = 25704.5149 1-4 EEL = 341046.1876 VDWAALS = 217140.6433 EELEC = -2801317.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 82928.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526665.9840 EKtot = 533255.5499 EPtot = -2059921.5339 BOND = 21968.9792 ANGLE = 58556.0048 DIHED = 77189.1236 1-4 NB = 25716.3698 1-4 EEL = 341005.4047 VDWAALS = 216489.0121 EELEC = -2800846.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 82929.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526672.1679 EKtot = 533103.8762 EPtot = -2059776.0441 BOND = 22429.9307 ANGLE = 58461.0205 DIHED = 77389.2724 1-4 NB = 25670.2371 1-4 EEL = 340792.2954 VDWAALS = 217599.7212 EELEC = -2802118.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 82930.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526662.0967 EKtot = 533616.5385 EPtot = -2060278.6352 BOND = 22357.4874 ANGLE = 58653.8669 DIHED = 77205.5909 1-4 NB = 25676.5478 1-4 EEL = 340907.2164 VDWAALS = 218279.3495 EELEC = -2803358.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 82931.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526662.3238 EKtot = 532788.0226 EPtot = -2059450.3464 BOND = 22298.6519 ANGLE = 58583.8318 DIHED = 77304.6178 1-4 NB = 25742.9761 1-4 EEL = 340899.3048 VDWAALS = 218398.0148 EELEC = -2802677.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 82932.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526660.6132 EKtot = 533415.0108 EPtot = -2060075.6241 BOND = 22132.4176 ANGLE = 58515.1008 DIHED = 77310.7459 1-4 NB = 25615.1957 1-4 EEL = 340726.5194 VDWAALS = 217254.7346 EELEC = -2801630.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 82933.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526664.3141 EKtot = 532562.4055 EPtot = -2059226.7196 BOND = 21942.3841 ANGLE = 58941.8860 DIHED = 77376.7142 1-4 NB = 25635.3782 1-4 EEL = 340775.4438 VDWAALS = 216548.3666 EELEC = -2800446.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 82934.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526668.5274 EKtot = 533637.8478 EPtot = -2060306.3752 BOND = 22146.8252 ANGLE = 58450.5418 DIHED = 77253.9676 1-4 NB = 25629.4759 1-4 EEL = 340834.9273 VDWAALS = 217140.1173 EELEC = -2801762.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 82935.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1526664.2396 EKtot = 531998.7275 EPtot = -2058662.9671 BOND = 22178.9937 ANGLE = 58540.4620 DIHED = 77353.7956 1-4 NB = 25705.6058 1-4 EEL = 340915.8465 VDWAALS = 216049.5746 EELEC = -2799407.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 82936.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526660.9052 EKtot = 533364.9959 EPtot = -2060025.9011 BOND = 21979.4565 ANGLE = 58800.9060 DIHED = 77271.4354 1-4 NB = 25649.3434 1-4 EEL = 340944.5882 VDWAALS = 216921.8174 EELEC = -2801593.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 82937.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526667.2616 EKtot = 533074.1338 EPtot = -2059741.3954 BOND = 22121.5458 ANGLE = 58628.4381 DIHED = 77498.5432 1-4 NB = 25733.1120 1-4 EEL = 340869.4449 VDWAALS = 216393.1469 EELEC = -2800985.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 82938.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526664.1393 EKtot = 532817.6208 EPtot = -2059481.7601 BOND = 22109.9174 ANGLE = 58889.7762 DIHED = 77243.8051 1-4 NB = 25500.9404 1-4 EEL = 340673.4963 VDWAALS = 217342.3332 EELEC = -2801242.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 82939.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526658.3568 EKtot = 533172.3269 EPtot = -2059830.6837 BOND = 22145.7196 ANGLE = 58859.5420 DIHED = 77434.0102 1-4 NB = 25601.0190 1-4 EEL = 340969.5305 VDWAALS = 217689.2997 EELEC = -2802529.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 82940.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526660.2367 EKtot = 533415.6330 EPtot = -2060075.8697 BOND = 22190.4148 ANGLE = 58829.2960 DIHED = 77391.6624 1-4 NB = 25452.1845 1-4 EEL = 340848.2249 VDWAALS = 215978.1774 EELEC = -2800765.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 82941.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526667.2479 EKtot = 533597.0626 EPtot = -2060264.3105 BOND = 22086.6966 ANGLE = 58333.6078 DIHED = 77526.4660 1-4 NB = 25648.1617 1-4 EEL = 340897.5212 VDWAALS = 218283.8464 EELEC = -2803040.6101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 82942.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526661.8236 EKtot = 532688.6973 EPtot = -2059350.5209 BOND = 22018.9837 ANGLE = 58827.9194 DIHED = 77433.1563 1-4 NB = 25655.5055 1-4 EEL = 340847.8463 VDWAALS = 217704.7736 EELEC = -2801838.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 82943.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526661.5651 EKtot = 533364.6412 EPtot = -2060026.2063 BOND = 22174.3037 ANGLE = 58622.8319 DIHED = 77448.4546 1-4 NB = 25550.3107 1-4 EEL = 341110.4503 VDWAALS = 217865.5604 EELEC = -2802798.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 82944.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526661.2069 EKtot = 533504.4359 EPtot = -2060165.6428 BOND = 21978.7399 ANGLE = 58394.9965 DIHED = 77414.3170 1-4 NB = 25743.8106 1-4 EEL = 341152.1995 VDWAALS = 215842.7813 EELEC = -2800692.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 82945.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526668.0646 EKtot = 533154.8063 EPtot = -2059822.8709 BOND = 21843.4448 ANGLE = 58557.6694 DIHED = 77467.7874 1-4 NB = 25708.8627 1-4 EEL = 340941.6661 VDWAALS = 218141.2028 EELEC = -2802483.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 82946.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1526663.1385 EKtot = 534013.2397 EPtot = -2060676.3782 BOND = 22055.4022 ANGLE = 58491.5146 DIHED = 77263.1690 1-4 NB = 25662.5694 1-4 EEL = 340890.8393 VDWAALS = 216780.1770 EELEC = -2801820.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 82947.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526664.7320 EKtot = 533250.9497 EPtot = -2059915.6817 BOND = 22016.5083 ANGLE = 58410.3426 DIHED = 77339.9988 1-4 NB = 25547.8220 1-4 EEL = 340959.3260 VDWAALS = 217373.9516 EELEC = -2801563.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 82948.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526663.0700 EKtot = 533192.6007 EPtot = -2059855.6707 BOND = 21955.0449 ANGLE = 58533.0043 DIHED = 77294.9527 1-4 NB = 25723.8960 1-4 EEL = 340884.8281 VDWAALS = 217702.0016 EELEC = -2801949.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 82949.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526663.7025 EKtot = 534095.4686 EPtot = -2060759.1712 BOND = 22216.7566 ANGLE = 58547.1430 DIHED = 77389.3156 1-4 NB = 25514.3751 1-4 EEL = 340712.8679 VDWAALS = 217041.7969 EELEC = -2802181.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 82950.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526663.6353 EKtot = 533025.1645 EPtot = -2059688.7998 BOND = 22188.6269 ANGLE = 58464.6273 DIHED = 77269.9026 1-4 NB = 25556.5750 1-4 EEL = 340865.2681 VDWAALS = 217556.0513 EELEC = -2801589.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 82951.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526662.1435 EKtot = 533155.3067 EPtot = -2059817.4502 BOND = 22118.5527 ANGLE = 58516.6175 DIHED = 77328.4614 1-4 NB = 25536.3577 1-4 EEL = 340642.5283 VDWAALS = 217819.3792 EELEC = -2801779.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 82952.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526666.9265 EKtot = 532449.8047 EPtot = -2059116.7311 BOND = 21913.7629 ANGLE = 58404.9346 DIHED = 77403.0461 1-4 NB = 25639.5196 1-4 EEL = 340849.0282 VDWAALS = 217719.1933 EELEC = -2801046.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 82953.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526665.2334 EKtot = 533708.8504 EPtot = -2060374.0837 BOND = 22012.5593 ANGLE = 58414.7799 DIHED = 77285.8826 1-4 NB = 25606.5614 1-4 EEL = 340802.1065 VDWAALS = 217435.8469 EELEC = -2801931.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 82954.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526667.7179 EKtot = 532805.0091 EPtot = -2059472.7270 BOND = 22098.4415 ANGLE = 58336.7580 DIHED = 77314.7316 1-4 NB = 25738.9087 1-4 EEL = 340931.1278 VDWAALS = 216640.3965 EELEC = -2800533.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 82955.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526666.4471 EKtot = 532657.8575 EPtot = -2059324.3046 BOND = 21866.5330 ANGLE = 58456.0631 DIHED = 77359.0074 1-4 NB = 25771.5479 1-4 EEL = 341055.1069 VDWAALS = 217069.1166 EELEC = -2800901.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 82956.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526664.9453 EKtot = 532906.6241 EPtot = -2059571.5695 BOND = 21912.4430 ANGLE = 58365.4854 DIHED = 77335.1205 1-4 NB = 25581.4310 1-4 EEL = 341095.0541 VDWAALS = 216431.6449 EELEC = -2800292.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 82957.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526660.8351 EKtot = 532879.3989 EPtot = -2059540.2341 BOND = 21724.6634 ANGLE = 58440.2036 DIHED = 77231.1683 1-4 NB = 25728.9400 1-4 EEL = 341222.9525 VDWAALS = 216249.8646 EELEC = -2800138.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 82958.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526661.8609 EKtot = 532930.1356 EPtot = -2059591.9965 BOND = 21918.8486 ANGLE = 58566.0754 DIHED = 77196.4839 1-4 NB = 25672.2823 1-4 EEL = 340783.5394 VDWAALS = 217457.8699 EELEC = -2801187.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 82959.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526661.0769 EKtot = 532562.6392 EPtot = -2059223.7161 BOND = 22017.8951 ANGLE = 58596.0042 DIHED = 77365.4959 1-4 NB = 25549.1634 1-4 EEL = 340833.2505 VDWAALS = 218102.3268 EELEC = -2801687.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 82960.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526662.0029 EKtot = 533354.4419 EPtot = -2060016.4448 BOND = 21983.9247 ANGLE = 58395.0877 DIHED = 77391.6208 1-4 NB = 25615.1731 1-4 EEL = 340940.3660 VDWAALS = 216504.7803 EELEC = -2800847.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 82961.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526665.4010 EKtot = 532922.9580 EPtot = -2059588.3589 BOND = 21952.3976 ANGLE = 58516.1414 DIHED = 77266.3835 1-4 NB = 25544.8607 1-4 EEL = 340875.9233 VDWAALS = 217205.0307 EELEC = -2800949.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 82962.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526660.1473 EKtot = 532329.9919 EPtot = -2058990.1392 BOND = 22011.3394 ANGLE = 58574.7647 DIHED = 77486.2288 1-4 NB = 25620.6760 1-4 EEL = 341055.8093 VDWAALS = 216463.7384 EELEC = -2800202.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 82963.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526668.3065 EKtot = 533777.7241 EPtot = -2060446.0306 BOND = 22117.3463 ANGLE = 58478.8473 DIHED = 77204.6103 1-4 NB = 25715.1731 1-4 EEL = 340827.5287 VDWAALS = 217207.2598 EELEC = -2801996.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 82964.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526666.1265 EKtot = 533563.7012 EPtot = -2060229.8277 BOND = 21933.5043 ANGLE = 58789.3192 DIHED = 77335.7070 1-4 NB = 25649.2179 1-4 EEL = 340858.8064 VDWAALS = 217778.5762 EELEC = -2802574.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 82965.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526666.1550 EKtot = 532767.4865 EPtot = -2059433.6416 BOND = 22052.4880 ANGLE = 58494.9972 DIHED = 77176.2965 1-4 NB = 25671.2191 1-4 EEL = 341267.4407 VDWAALS = 216417.9348 EELEC = -2800514.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 82966.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526671.6971 EKtot = 532304.3044 EPtot = -2058976.0015 BOND = 22182.5632 ANGLE = 58678.8039 DIHED = 77347.4589 1-4 NB = 25634.5668 1-4 EEL = 340748.3165 VDWAALS = 217731.2951 EELEC = -2801299.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 82967.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526667.2460 EKtot = 532907.0534 EPtot = -2059574.2994 BOND = 22066.8117 ANGLE = 58491.8079 DIHED = 77486.9912 1-4 NB = 25629.2407 1-4 EEL = 341125.2872 VDWAALS = 217504.5490 EELEC = -2801878.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 82968.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526664.6594 EKtot = 533008.9128 EPtot = -2059673.5722 BOND = 22073.0488 ANGLE = 58762.5321 DIHED = 77272.8071 1-4 NB = 25647.8437 1-4 EEL = 341082.3633 VDWAALS = 216713.9315 EELEC = -2801226.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 82969.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526662.7226 EKtot = 533126.7550 EPtot = -2059789.4776 BOND = 22020.9325 ANGLE = 58831.8066 DIHED = 77396.5845 1-4 NB = 25596.0066 1-4 EEL = 341082.6056 VDWAALS = 218132.3234 EELEC = -2802849.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 82970.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526658.8181 EKtot = 531772.7618 EPtot = -2058431.5799 BOND = 22146.7427 ANGLE = 58567.8435 DIHED = 77401.0777 1-4 NB = 25534.6854 1-4 EEL = 341211.0362 VDWAALS = 217135.0657 EELEC = -2800428.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 82971.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526662.2458 EKtot = 534033.9303 EPtot = -2060696.1761 BOND = 22120.6949 ANGLE = 58547.4129 DIHED = 77255.8257 1-4 NB = 25516.8855 1-4 EEL = 340946.8324 VDWAALS = 216469.2486 EELEC = -2801553.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 82972.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526661.6820 EKtot = 533554.4080 EPtot = -2060216.0900 BOND = 21949.2916 ANGLE = 58463.1498 DIHED = 77366.2472 1-4 NB = 25721.5737 1-4 EEL = 341227.0193 VDWAALS = 217501.1975 EELEC = -2802444.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 82973.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526668.6267 EKtot = 532500.3365 EPtot = -2059168.9633 BOND = 22166.2430 ANGLE = 58380.9138 DIHED = 77452.2832 1-4 NB = 25686.0700 1-4 EEL = 340833.7788 VDWAALS = 218288.5500 EELEC = -2801976.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 82974.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526663.2464 EKtot = 533134.8763 EPtot = -2059798.1227 BOND = 22240.3351 ANGLE = 58723.7962 DIHED = 77188.8908 1-4 NB = 25654.1203 1-4 EEL = 341035.9007 VDWAALS = 216660.4574 EELEC = -2801301.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 82975.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526670.6952 EKtot = 532552.9602 EPtot = -2059223.6554 BOND = 22361.2326 ANGLE = 58639.1337 DIHED = 77187.4335 1-4 NB = 25603.7544 1-4 EEL = 340986.8144 VDWAALS = 216996.4639 EELEC = -2800998.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 82976.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526672.1486 EKtot = 533275.2621 EPtot = -2059947.4106 BOND = 22106.9290 ANGLE = 58462.5095 DIHED = 77169.0161 1-4 NB = 25548.3948 1-4 EEL = 341089.9255 VDWAALS = 216888.7548 EELEC = -2801212.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 82977.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526668.1468 EKtot = 533344.0985 EPtot = -2060012.2453 BOND = 22256.6296 ANGLE = 58309.4748 DIHED = 77454.7869 1-4 NB = 25658.2755 1-4 EEL = 341226.9739 VDWAALS = 217801.5402 EELEC = -2802719.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 82978.000 TEMP(K) = 349.35 PRESS = 0.0 Etot = -1526671.8017 EKtot = 534417.8774 EPtot = -2061089.6791 BOND = 21949.0836 ANGLE = 58279.7748 DIHED = 77430.1700 1-4 NB = 25673.9971 1-4 EEL = 341045.5154 VDWAALS = 218081.7208 EELEC = -2803549.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 82979.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526666.8433 EKtot = 532909.7107 EPtot = -2059576.5540 BOND = 21924.1211 ANGLE = 58100.4630 DIHED = 77311.5851 1-4 NB = 25794.5969 1-4 EEL = 341228.9385 VDWAALS = 216907.9685 EELEC = -2800844.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 82980.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526659.0253 EKtot = 533269.5039 EPtot = -2059928.5292 BOND = 22080.6011 ANGLE = 58728.9140 DIHED = 77389.5545 1-4 NB = 25558.3533 1-4 EEL = 340912.5820 VDWAALS = 217089.1893 EELEC = -2801687.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 82981.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526659.9091 EKtot = 532209.5455 EPtot = -2058869.4546 BOND = 22034.8501 ANGLE = 58454.0364 DIHED = 77427.9303 1-4 NB = 25774.2057 1-4 EEL = 340958.5927 VDWAALS = 217380.6759 EELEC = -2800899.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 82982.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526662.6360 EKtot = 533843.7238 EPtot = -2060506.3599 BOND = 21944.6112 ANGLE = 58586.0435 DIHED = 77330.5535 1-4 NB = 25558.8718 1-4 EEL = 341032.9356 VDWAALS = 216760.0180 EELEC = -2801719.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 82983.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526661.0864 EKtot = 532722.5992 EPtot = -2059383.6857 BOND = 22199.7906 ANGLE = 58083.0816 DIHED = 77378.8764 1-4 NB = 25613.8726 1-4 EEL = 340967.2822 VDWAALS = 216529.6126 EELEC = -2800156.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 82984.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526664.3320 EKtot = 533752.4080 EPtot = -2060416.7400 BOND = 22242.8605 ANGLE = 58356.3336 DIHED = 77397.3659 1-4 NB = 25656.2747 1-4 EEL = 340998.4668 VDWAALS = 217305.1212 EELEC = -2802373.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 82985.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526663.3593 EKtot = 532336.1492 EPtot = -2058999.5085 BOND = 21820.9652 ANGLE = 58703.4905 DIHED = 77495.0840 1-4 NB = 25524.2660 1-4 EEL = 340993.9727 VDWAALS = 216967.2249 EELEC = -2800504.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 82986.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526663.7277 EKtot = 532456.2836 EPtot = -2059120.0113 BOND = 22191.6143 ANGLE = 58289.4496 DIHED = 77490.4687 1-4 NB = 25636.3683 1-4 EEL = 340858.7516 VDWAALS = 217217.4634 EELEC = -2800804.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 82987.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526662.8036 EKtot = 533412.5055 EPtot = -2060075.3091 BOND = 21979.3700 ANGLE = 58909.3837 DIHED = 77497.8342 1-4 NB = 25704.9237 1-4 EEL = 340990.1129 VDWAALS = 216923.0539 EELEC = -2802079.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 82988.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526667.1781 EKtot = 533435.5086 EPtot = -2060102.6866 BOND = 22108.8739 ANGLE = 58228.0700 DIHED = 77270.9405 1-4 NB = 25764.6177 1-4 EEL = 341018.6449 VDWAALS = 217754.0494 EELEC = -2802247.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 82989.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526662.8760 EKtot = 532995.9127 EPtot = -2059658.7887 BOND = 21934.9632 ANGLE = 58829.0028 DIHED = 77362.1642 1-4 NB = 25616.9182 1-4 EEL = 340827.4865 VDWAALS = 218113.1738 EELEC = -2802342.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 82990.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526662.0929 EKtot = 532860.4495 EPtot = -2059522.5424 BOND = 22282.3504 ANGLE = 58365.2871 DIHED = 77358.3548 1-4 NB = 25542.5400 1-4 EEL = 340647.7573 VDWAALS = 217325.8752 EELEC = -2801044.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 82991.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526666.2501 EKtot = 532784.5098 EPtot = -2059450.7599 BOND = 22246.3387 ANGLE = 58322.4196 DIHED = 77304.3445 1-4 NB = 25619.0144 1-4 EEL = 340665.5952 VDWAALS = 217573.0803 EELEC = -2801181.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 82992.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526667.6212 EKtot = 532202.4576 EPtot = -2058870.0789 BOND = 22030.9997 ANGLE = 58524.8067 DIHED = 77461.0392 1-4 NB = 25707.6054 1-4 EEL = 340787.5578 VDWAALS = 217734.4832 EELEC = -2801116.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 82993.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526663.2453 EKtot = 532882.1204 EPtot = -2059545.3657 BOND = 22257.3030 ANGLE = 58387.2262 DIHED = 77069.6004 1-4 NB = 25698.2474 1-4 EEL = 341265.5830 VDWAALS = 216760.3908 EELEC = -2800983.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 82994.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526665.5402 EKtot = 533190.8679 EPtot = -2059856.4081 BOND = 22270.3269 ANGLE = 58728.5540 DIHED = 77365.1280 1-4 NB = 25622.3165 1-4 EEL = 341081.4424 VDWAALS = 217547.6992 EELEC = -2802471.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 82995.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526669.8934 EKtot = 533438.1919 EPtot = -2060108.0853 BOND = 22198.0585 ANGLE = 58327.9740 DIHED = 77458.1208 1-4 NB = 25678.5015 1-4 EEL = 341303.1187 VDWAALS = 217615.3709 EELEC = -2802689.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 82996.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526669.7819 EKtot = 533318.6953 EPtot = -2059988.4772 BOND = 22114.6862 ANGLE = 58646.9165 DIHED = 77259.4964 1-4 NB = 25587.3370 1-4 EEL = 340984.2302 VDWAALS = 217582.7633 EELEC = -2802163.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 82997.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526661.6684 EKtot = 533070.1601 EPtot = -2059731.8286 BOND = 22244.5354 ANGLE = 58952.5265 DIHED = 77414.8927 1-4 NB = 25652.9786 1-4 EEL = 340834.4595 VDWAALS = 217076.8606 EELEC = -2801908.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 82998.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526664.7991 EKtot = 532689.0515 EPtot = -2059353.8506 BOND = 22189.6177 ANGLE = 58576.2965 DIHED = 77424.9415 1-4 NB = 25765.4459 1-4 EEL = 341299.5861 VDWAALS = 218172.4688 EELEC = -2802782.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 82999.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526661.0467 EKtot = 532452.5720 EPtot = -2059113.6186 BOND = 22061.9114 ANGLE = 58704.7221 DIHED = 77261.8130 1-4 NB = 25604.4673 1-4 EEL = 340902.4673 VDWAALS = 216605.8739 EELEC = -2800254.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 83000.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526666.1803 EKtot = 532969.0325 EPtot = -2059635.2128 BOND = 22141.3732 ANGLE = 58366.2087 DIHED = 77379.2637 1-4 NB = 25747.6516 1-4 EEL = 341197.7649 VDWAALS = 218014.1418 EELEC = -2802481.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 83001.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526660.8486 EKtot = 533169.4659 EPtot = -2059830.3145 BOND = 22116.2190 ANGLE = 58788.1791 DIHED = 77412.1913 1-4 NB = 25725.1833 1-4 EEL = 341080.8128 VDWAALS = 216747.8455 EELEC = -2801700.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 83002.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526663.4553 EKtot = 533443.0753 EPtot = -2060106.5306 BOND = 22121.7262 ANGLE = 58558.7624 DIHED = 77327.7362 1-4 NB = 25780.7207 1-4 EEL = 341227.5055 VDWAALS = 216830.9405 EELEC = -2801953.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 83003.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526668.2429 EKtot = 532842.7509 EPtot = -2059510.9938 BOND = 22125.1417 ANGLE = 58588.1251 DIHED = 77349.9807 1-4 NB = 25719.1282 1-4 EEL = 341090.1486 VDWAALS = 216432.4402 EELEC = -2800815.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 83004.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526671.3047 EKtot = 533303.2666 EPtot = -2059974.5714 BOND = 22077.1269 ANGLE = 58548.2944 DIHED = 77373.0635 1-4 NB = 25582.2216 1-4 EEL = 340962.5531 VDWAALS = 216750.8594 EELEC = -2801268.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 83005.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526670.5813 EKtot = 533338.0782 EPtot = -2060008.6595 BOND = 21901.0757 ANGLE = 58423.6324 DIHED = 77587.4581 1-4 NB = 25683.3979 1-4 EEL = 340753.4915 VDWAALS = 217004.3329 EELEC = -2801362.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 83006.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526663.1067 EKtot = 532934.1239 EPtot = -2059597.2307 BOND = 22056.4423 ANGLE = 58798.5999 DIHED = 77322.6722 1-4 NB = 25746.8656 1-4 EEL = 340999.1479 VDWAALS = 217893.2866 EELEC = -2802414.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 83007.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526664.2130 EKtot = 533258.1121 EPtot = -2059922.3251 BOND = 22310.6469 ANGLE = 58301.2352 DIHED = 77365.0738 1-4 NB = 25524.4837 1-4 EEL = 341015.3523 VDWAALS = 216460.4954 EELEC = -2800899.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 83008.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526665.7899 EKtot = 532962.5324 EPtot = -2059628.3223 BOND = 22012.2652 ANGLE = 58664.7133 DIHED = 77359.0112 1-4 NB = 25732.1533 1-4 EEL = 340922.4347 VDWAALS = 217482.1723 EELEC = -2801801.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 83009.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526659.5235 EKtot = 532825.0877 EPtot = -2059484.6112 BOND = 22293.1921 ANGLE = 58583.4194 DIHED = 77473.2370 1-4 NB = 25622.7015 1-4 EEL = 341197.6574 VDWAALS = 217270.0761 EELEC = -2801924.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 83010.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526664.2616 EKtot = 532917.4887 EPtot = -2059581.7503 BOND = 22218.9639 ANGLE = 58824.1485 DIHED = 77409.0281 1-4 NB = 25736.3511 1-4 EEL = 340994.3429 VDWAALS = 217398.3914 EELEC = -2802162.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 83011.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526658.9203 EKtot = 532404.6713 EPtot = -2059063.5916 BOND = 22072.1994 ANGLE = 58887.2770 DIHED = 77382.6808 1-4 NB = 25627.4852 1-4 EEL = 341153.5457 VDWAALS = 217413.7824 EELEC = -2801600.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 83012.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526666.8161 EKtot = 533555.8769 EPtot = -2060222.6930 BOND = 22127.5105 ANGLE = 58517.6536 DIHED = 77257.9586 1-4 NB = 25718.5640 1-4 EEL = 341388.6912 VDWAALS = 217701.5841 EELEC = -2802934.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 83013.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526660.4002 EKtot = 532390.9572 EPtot = -2059051.3574 BOND = 22290.7580 ANGLE = 58525.5298 DIHED = 77431.7132 1-4 NB = 25766.6441 1-4 EEL = 341170.8884 VDWAALS = 217044.0880 EELEC = -2801280.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 83014.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526667.2929 EKtot = 533420.8864 EPtot = -2060088.1793 BOND = 21770.8277 ANGLE = 58801.3249 DIHED = 77403.6392 1-4 NB = 25880.3944 1-4 EEL = 341143.8339 VDWAALS = 217290.5892 EELEC = -2802378.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 83015.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526659.0888 EKtot = 532705.9911 EPtot = -2059365.0799 BOND = 22326.2591 ANGLE = 58600.9651 DIHED = 77257.3879 1-4 NB = 25606.9853 1-4 EEL = 340982.0115 VDWAALS = 216601.5256 EELEC = -2800740.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 83016.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526663.7341 EKtot = 532914.0446 EPtot = -2059577.7787 BOND = 21988.9129 ANGLE = 58680.4434 DIHED = 77218.8044 1-4 NB = 25723.1698 1-4 EEL = 340870.7903 VDWAALS = 218017.8300 EELEC = -2802077.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 83017.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526666.9308 EKtot = 533480.6833 EPtot = -2060147.6141 BOND = 22075.3373 ANGLE = 58559.3249 DIHED = 77371.2458 1-4 NB = 25709.8875 1-4 EEL = 341003.5918 VDWAALS = 216523.9958 EELEC = -2801390.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 83018.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526665.7454 EKtot = 533729.0140 EPtot = -2060394.7594 BOND = 22255.5473 ANGLE = 58630.6788 DIHED = 77411.5434 1-4 NB = 25661.6450 1-4 EEL = 341100.9462 VDWAALS = 216754.6274 EELEC = -2802209.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 83019.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526660.4421 EKtot = 533128.3220 EPtot = -2059788.7641 BOND = 22093.9287 ANGLE = 58703.7560 DIHED = 77368.1912 1-4 NB = 25697.1552 1-4 EEL = 341180.8171 VDWAALS = 215540.6656 EELEC = -2800373.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 83020.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526662.7215 EKtot = 532541.9119 EPtot = -2059204.6334 BOND = 22024.1182 ANGLE = 58994.9996 DIHED = 77545.8758 1-4 NB = 25802.3758 1-4 EEL = 341157.5405 VDWAALS = 217720.3454 EELEC = -2802449.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 83021.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526664.1579 EKtot = 532784.0934 EPtot = -2059448.2513 BOND = 22051.4697 ANGLE = 58739.3727 DIHED = 77366.8782 1-4 NB = 25639.8109 1-4 EEL = 341119.0025 VDWAALS = 216375.0894 EELEC = -2800739.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 83022.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526667.3216 EKtot = 532814.3316 EPtot = -2059481.6532 BOND = 22039.2528 ANGLE = 58828.7994 DIHED = 77417.2234 1-4 NB = 25592.5333 1-4 EEL = 341039.3110 VDWAALS = 217360.4045 EELEC = -2801759.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 83023.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526663.5398 EKtot = 532448.2631 EPtot = -2059111.8029 BOND = 21902.9315 ANGLE = 58616.6562 DIHED = 77472.6049 1-4 NB = 25667.4071 1-4 EEL = 341185.7751 VDWAALS = 217648.4909 EELEC = -2801605.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 83024.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526668.9946 EKtot = 532925.2154 EPtot = -2059594.2100 BOND = 22214.1263 ANGLE = 58679.0065 DIHED = 77452.8254 1-4 NB = 25647.4152 1-4 EEL = 340894.7517 VDWAALS = 216551.4313 EELEC = -2801033.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 83025.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526667.6571 EKtot = 533471.6321 EPtot = -2060139.2892 BOND = 22167.7365 ANGLE = 58254.3244 DIHED = 77248.3893 1-4 NB = 25643.6051 1-4 EEL = 341182.2488 VDWAALS = 217044.4881 EELEC = -2801680.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 83026.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526661.5857 EKtot = 532681.7498 EPtot = -2059343.3355 BOND = 22231.2114 ANGLE = 58792.5328 DIHED = 77403.9523 1-4 NB = 25750.3293 1-4 EEL = 341033.4410 VDWAALS = 216607.0931 EELEC = -2801161.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 83027.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526667.1867 EKtot = 533082.0374 EPtot = -2059749.2241 BOND = 21987.6691 ANGLE = 58542.1531 DIHED = 77410.2065 1-4 NB = 25607.9307 1-4 EEL = 340721.6460 VDWAALS = 217108.1371 EELEC = -2801126.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 83028.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526664.7102 EKtot = 532845.6587 EPtot = -2059510.3689 BOND = 21975.4525 ANGLE = 58629.5353 DIHED = 77280.7142 1-4 NB = 25535.5533 1-4 EEL = 340930.0426 VDWAALS = 217414.7022 EELEC = -2801276.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 83029.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526659.9690 EKtot = 532412.7493 EPtot = -2059072.7182 BOND = 21990.8814 ANGLE = 58733.4968 DIHED = 77121.5838 1-4 NB = 25618.2362 1-4 EEL = 341042.4478 VDWAALS = 217477.6944 EELEC = -2801057.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 83030.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526660.7715 EKtot = 532550.8490 EPtot = -2059211.6205 BOND = 22092.7061 ANGLE = 58840.3221 DIHED = 77345.2715 1-4 NB = 25630.3016 1-4 EEL = 340944.3348 VDWAALS = 218612.6404 EELEC = -2802677.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 83031.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526665.6072 EKtot = 533023.5353 EPtot = -2059689.1424 BOND = 22030.6139 ANGLE = 58540.2151 DIHED = 77531.5411 1-4 NB = 25836.2685 1-4 EEL = 341237.0790 VDWAALS = 216223.2997 EELEC = -2801088.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 83032.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526659.4206 EKtot = 533140.7261 EPtot = -2059800.1467 BOND = 22387.1099 ANGLE = 58641.4818 DIHED = 77302.4053 1-4 NB = 25656.2730 1-4 EEL = 341211.1711 VDWAALS = 216726.7795 EELEC = -2801725.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 83033.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526668.9065 EKtot = 533302.7225 EPtot = -2059971.6290 BOND = 22136.1332 ANGLE = 58455.3989 DIHED = 77346.9073 1-4 NB = 25738.6626 1-4 EEL = 341102.2344 VDWAALS = 218075.6374 EELEC = -2802826.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 83034.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526660.3638 EKtot = 532491.0730 EPtot = -2059151.4367 BOND = 22113.1811 ANGLE = 58489.6078 DIHED = 77223.0408 1-4 NB = 25809.3847 1-4 EEL = 341422.6993 VDWAALS = 216119.8510 EELEC = -2800329.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 83035.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526662.8260 EKtot = 532872.7942 EPtot = -2059535.6202 BOND = 22155.6307 ANGLE = 58633.9744 DIHED = 77399.8817 1-4 NB = 25565.4372 1-4 EEL = 340948.3514 VDWAALS = 217192.3467 EELEC = -2801431.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 83036.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526668.2693 EKtot = 533291.0875 EPtot = -2059959.3568 BOND = 22216.8431 ANGLE = 58322.2075 DIHED = 77316.3443 1-4 NB = 25645.1446 1-4 EEL = 341143.7000 VDWAALS = 216902.6028 EELEC = -2801506.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 83037.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526660.5483 EKtot = 532508.2743 EPtot = -2059168.8226 BOND = 22069.9909 ANGLE = 58560.9059 DIHED = 77149.9817 1-4 NB = 25757.2003 1-4 EEL = 341227.2795 VDWAALS = 217670.1898 EELEC = -2801604.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 83038.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526663.5588 EKtot = 533499.7277 EPtot = -2060163.2866 BOND = 21980.1743 ANGLE = 58652.2229 DIHED = 77319.1880 1-4 NB = 25745.2421 1-4 EEL = 341089.6990 VDWAALS = 216811.2330 EELEC = -2801761.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 83039.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526664.1706 EKtot = 532745.3814 EPtot = -2059409.5519 BOND = 21982.4365 ANGLE = 58997.4916 DIHED = 77312.8463 1-4 NB = 25664.5753 1-4 EEL = 340989.8471 VDWAALS = 216454.8508 EELEC = -2800811.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 83040.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526668.6916 EKtot = 533771.6048 EPtot = -2060440.2964 BOND = 22157.3684 ANGLE = 58479.1876 DIHED = 77475.8741 1-4 NB = 25653.5680 1-4 EEL = 340961.6520 VDWAALS = 217921.8753 EELEC = -2803089.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 83041.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526654.5359 EKtot = 532140.1928 EPtot = -2058794.7288 BOND = 22144.0467 ANGLE = 58731.3320 DIHED = 77336.7203 1-4 NB = 25607.7068 1-4 EEL = 341179.5243 VDWAALS = 217905.5995 EELEC = -2801699.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 83042.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526659.3464 EKtot = 533206.0688 EPtot = -2059865.4152 BOND = 22213.2491 ANGLE = 58400.6574 DIHED = 77356.4596 1-4 NB = 25433.5093 1-4 EEL = 340891.4881 VDWAALS = 218017.6237 EELEC = -2802178.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 83043.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526659.6931 EKtot = 532915.8244 EPtot = -2059575.5174 BOND = 22078.9238 ANGLE = 58394.2830 DIHED = 77482.0023 1-4 NB = 25700.1102 1-4 EEL = 340923.7196 VDWAALS = 216673.5268 EELEC = -2800828.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 83044.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526665.0733 EKtot = 532867.6800 EPtot = -2059532.7533 BOND = 21942.3167 ANGLE = 58121.2424 DIHED = 77528.0953 1-4 NB = 25700.1752 1-4 EEL = 340977.9851 VDWAALS = 217669.8673 EELEC = -2801472.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 83045.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526662.3910 EKtot = 532795.3124 EPtot = -2059457.7034 BOND = 22025.2498 ANGLE = 58506.4331 DIHED = 77304.7110 1-4 NB = 25609.5500 1-4 EEL = 340828.7262 VDWAALS = 218122.8289 EELEC = -2801855.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 83046.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526658.8322 EKtot = 532232.5017 EPtot = -2058891.3339 BOND = 22087.8379 ANGLE = 58554.0143 DIHED = 77458.6146 1-4 NB = 25739.1063 1-4 EEL = 340800.4235 VDWAALS = 216872.8060 EELEC = -2800404.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 83047.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526659.0106 EKtot = 532725.8503 EPtot = -2059384.8609 BOND = 22002.8634 ANGLE = 58615.2763 DIHED = 77496.4526 1-4 NB = 25638.5463 1-4 EEL = 341039.4022 VDWAALS = 215977.0762 EELEC = -2800154.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 83048.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526668.0537 EKtot = 532389.0689 EPtot = -2059057.1226 BOND = 22028.9627 ANGLE = 58214.4764 DIHED = 77244.5620 1-4 NB = 25468.0133 1-4 EEL = 341075.8350 VDWAALS = 217566.2656 EELEC = -2800655.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 83049.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526657.9310 EKtot = 533192.3749 EPtot = -2059850.3059 BOND = 21851.2885 ANGLE = 58583.6350 DIHED = 77317.8257 1-4 NB = 25876.2029 1-4 EEL = 341305.5484 VDWAALS = 217599.3362 EELEC = -2802384.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 83050.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526651.5221 EKtot = 532670.5721 EPtot = -2059322.0942 BOND = 22259.0734 ANGLE = 58572.5614 DIHED = 77315.8332 1-4 NB = 25585.8979 1-4 EEL = 340897.8364 VDWAALS = 217562.7759 EELEC = -2801516.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 83051.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526656.7322 EKtot = 532550.5672 EPtot = -2059207.2993 BOND = 22071.5972 ANGLE = 58670.4780 DIHED = 77461.5639 1-4 NB = 25705.3597 1-4 EEL = 340870.3143 VDWAALS = 216524.2352 EELEC = -2800510.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 83052.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526660.9103 EKtot = 533702.8956 EPtot = -2060363.8058 BOND = 22161.9944 ANGLE = 58326.6031 DIHED = 77450.5111 1-4 NB = 25492.6971 1-4 EEL = 340921.3555 VDWAALS = 216449.1139 EELEC = -2801166.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 83053.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526666.0186 EKtot = 533777.4268 EPtot = -2060443.4455 BOND = 21776.2634 ANGLE = 58438.0228 DIHED = 77385.4387 1-4 NB = 25758.3181 1-4 EEL = 341152.9712 VDWAALS = 216984.4365 EELEC = -2801938.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 83054.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526662.8589 EKtot = 533385.1609 EPtot = -2060048.0198 BOND = 21928.9654 ANGLE = 58335.3932 DIHED = 77416.8495 1-4 NB = 25555.4097 1-4 EEL = 340867.4627 VDWAALS = 217292.1424 EELEC = -2801444.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 83055.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526657.2117 EKtot = 532147.7011 EPtot = -2058804.9128 BOND = 22028.7343 ANGLE = 58787.7887 DIHED = 77489.3581 1-4 NB = 25700.6170 1-4 EEL = 340834.0970 VDWAALS = 217011.5986 EELEC = -2800657.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 83056.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526657.2688 EKtot = 532918.8303 EPtot = -2059576.0991 BOND = 22107.3424 ANGLE = 58257.6272 DIHED = 77384.4261 1-4 NB = 25723.2501 1-4 EEL = 340991.8664 VDWAALS = 217229.0859 EELEC = -2801269.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 83057.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526657.3127 EKtot = 533002.4689 EPtot = -2059659.7816 BOND = 22082.0178 ANGLE = 58345.2329 DIHED = 77327.8635 1-4 NB = 25656.8544 1-4 EEL = 340987.7220 VDWAALS = 217399.7973 EELEC = -2801459.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 83058.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526661.0691 EKtot = 533089.7590 EPtot = -2059750.8281 BOND = 22017.8507 ANGLE = 58313.5269 DIHED = 77484.2609 1-4 NB = 25648.4366 1-4 EEL = 340835.6483 VDWAALS = 217930.5558 EELEC = -2801981.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 83059.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526659.6356 EKtot = 533085.6215 EPtot = -2059745.2572 BOND = 21929.7064 ANGLE = 58522.7424 DIHED = 77545.6195 1-4 NB = 25609.8664 1-4 EEL = 341083.5999 VDWAALS = 217624.6808 EELEC = -2802061.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 83060.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526660.7730 EKtot = 532928.0902 EPtot = -2059588.8631 BOND = 21880.7601 ANGLE = 58085.1634 DIHED = 77487.2267 1-4 NB = 25714.0851 1-4 EEL = 341144.9596 VDWAALS = 215928.6575 EELEC = -2799829.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 83061.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526665.5018 EKtot = 533008.8356 EPtot = -2059674.3375 BOND = 21917.9251 ANGLE = 58461.4011 DIHED = 77221.2046 1-4 NB = 25503.7391 1-4 EEL = 341029.8049 VDWAALS = 217526.6113 EELEC = -2801335.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 83062.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526663.9332 EKtot = 533150.6576 EPtot = -2059814.5909 BOND = 22109.3692 ANGLE = 58268.4251 DIHED = 77341.7228 1-4 NB = 25639.2349 1-4 EEL = 341154.9031 VDWAALS = 217938.6807 EELEC = -2802266.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 83063.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526663.0052 EKtot = 533339.0532 EPtot = -2060002.0585 BOND = 22142.5188 ANGLE = 58967.0453 DIHED = 77384.8757 1-4 NB = 25453.4831 1-4 EEL = 340583.2113 VDWAALS = 216917.5580 EELEC = -2801450.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 83064.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526662.5683 EKtot = 532951.1294 EPtot = -2059613.6977 BOND = 22243.8270 ANGLE = 58172.1810 DIHED = 77468.4367 1-4 NB = 25821.3373 1-4 EEL = 341264.3434 VDWAALS = 218634.3088 EELEC = -2803218.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 83065.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526660.9622 EKtot = 534061.4020 EPtot = -2060722.3641 BOND = 22032.5824 ANGLE = 58598.7894 DIHED = 77241.7807 1-4 NB = 25631.2557 1-4 EEL = 341035.4407 VDWAALS = 217518.0232 EELEC = -2802780.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 83066.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526664.2045 EKtot = 533705.2420 EPtot = -2060369.4466 BOND = 22144.4039 ANGLE = 58201.0647 DIHED = 77214.7832 1-4 NB = 25854.4926 1-4 EEL = 341201.6188 VDWAALS = 217432.9587 EELEC = -2802418.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 83067.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526660.7669 EKtot = 533142.9839 EPtot = -2059803.7508 BOND = 21991.5980 ANGLE = 58565.9707 DIHED = 77328.6050 1-4 NB = 25697.4260 1-4 EEL = 341160.5104 VDWAALS = 216707.3464 EELEC = -2801255.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 83068.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526661.1631 EKtot = 533664.5668 EPtot = -2060325.7299 BOND = 22041.1364 ANGLE = 58167.7984 DIHED = 77352.8998 1-4 NB = 25653.1002 1-4 EEL = 341095.1530 VDWAALS = 216974.6503 EELEC = -2801610.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 83069.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526665.9110 EKtot = 533461.1679 EPtot = -2060127.0789 BOND = 21875.2030 ANGLE = 58455.5116 DIHED = 77224.2034 1-4 NB = 25811.2308 1-4 EEL = 341058.7490 VDWAALS = 217043.2101 EELEC = -2801595.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 83070.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526665.7782 EKtot = 533503.6890 EPtot = -2060169.4672 BOND = 22050.1243 ANGLE = 58457.0009 DIHED = 77265.5952 1-4 NB = 25607.2581 1-4 EEL = 341133.3436 VDWAALS = 217792.4083 EELEC = -2802475.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 83071.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526665.8651 EKtot = 533190.7662 EPtot = -2059856.6313 BOND = 21790.8568 ANGLE = 58310.0433 DIHED = 77584.3157 1-4 NB = 25638.4880 1-4 EEL = 340941.9610 VDWAALS = 217631.8504 EELEC = -2801754.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 83072.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526666.1157 EKtot = 533863.7030 EPtot = -2060529.8187 BOND = 22087.7288 ANGLE = 58270.4628 DIHED = 77433.6359 1-4 NB = 25547.2084 1-4 EEL = 341149.3394 VDWAALS = 217642.9528 EELEC = -2802661.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 83073.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526664.9853 EKtot = 533541.1884 EPtot = -2060206.1737 BOND = 22000.1561 ANGLE = 58455.3350 DIHED = 77492.7176 1-4 NB = 25604.0497 1-4 EEL = 340911.7182 VDWAALS = 217690.6474 EELEC = -2802360.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 83074.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526661.4807 EKtot = 532821.5948 EPtot = -2059483.0755 BOND = 22064.6085 ANGLE = 58733.1013 DIHED = 77541.5209 1-4 NB = 25737.9703 1-4 EEL = 341388.2412 VDWAALS = 216293.8974 EELEC = -2801242.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 83075.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526665.1479 EKtot = 533360.0267 EPtot = -2060025.1746 BOND = 21922.3465 ANGLE = 58199.8454 DIHED = 77256.1877 1-4 NB = 25617.7041 1-4 EEL = 341180.0251 VDWAALS = 217673.8479 EELEC = -2801875.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 83076.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526665.7194 EKtot = 532644.7321 EPtot = -2059310.4515 BOND = 22189.1697 ANGLE = 58524.2216 DIHED = 77356.6369 1-4 NB = 25607.4770 1-4 EEL = 341213.9672 VDWAALS = 216495.2009 EELEC = -2800697.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 83077.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526663.4578 EKtot = 532514.3603 EPtot = -2059177.8181 BOND = 21905.9541 ANGLE = 58613.8402 DIHED = 77235.1253 1-4 NB = 25650.8500 1-4 EEL = 341156.1587 VDWAALS = 217045.4486 EELEC = -2800785.1950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 83078.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526660.0410 EKtot = 532969.1672 EPtot = -2059629.2083 BOND = 22080.1769 ANGLE = 58367.2779 DIHED = 77411.9284 1-4 NB = 25667.3468 1-4 EEL = 341233.0847 VDWAALS = 218718.0157 EELEC = -2803107.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 83079.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526659.4112 EKtot = 532906.7859 EPtot = -2059566.1971 BOND = 21902.7977 ANGLE = 58829.8830 DIHED = 77303.6472 1-4 NB = 25682.8643 1-4 EEL = 341131.8963 VDWAALS = 217071.6825 EELEC = -2801488.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 83080.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526660.1740 EKtot = 532897.8015 EPtot = -2059557.9755 BOND = 22186.9508 ANGLE = 58797.8497 DIHED = 77413.3475 1-4 NB = 25585.7895 1-4 EEL = 341062.8111 VDWAALS = 217062.4732 EELEC = -2801667.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 83081.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526662.3783 EKtot = 532808.0585 EPtot = -2059470.4368 BOND = 22011.0626 ANGLE = 58428.1833 DIHED = 77612.9772 1-4 NB = 25704.2920 1-4 EEL = 341157.6160 VDWAALS = 218003.1152 EELEC = -2802387.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 83082.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526660.4964 EKtot = 533810.2210 EPtot = -2060470.7174 BOND = 22040.1095 ANGLE = 58668.5036 DIHED = 77360.2627 1-4 NB = 25700.9151 1-4 EEL = 341381.3905 VDWAALS = 217275.7191 EELEC = -2802897.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 83083.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526656.6040 EKtot = 532616.1772 EPtot = -2059272.7812 BOND = 22078.6009 ANGLE = 58790.3409 DIHED = 77430.0183 1-4 NB = 25639.6164 1-4 EEL = 341182.7325 VDWAALS = 218016.6162 EELEC = -2802410.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 83084.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526660.2108 EKtot = 532840.5489 EPtot = -2059500.7597 BOND = 21834.3240 ANGLE = 58884.9146 DIHED = 77332.7920 1-4 NB = 25779.3504 1-4 EEL = 341223.3038 VDWAALS = 217437.8143 EELEC = -2801993.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 83085.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526666.2031 EKtot = 533353.2934 EPtot = -2060019.4965 BOND = 21997.5832 ANGLE = 58754.0322 DIHED = 77502.0402 1-4 NB = 25639.6203 1-4 EEL = 340954.7195 VDWAALS = 217877.5427 EELEC = -2802745.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 83086.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526661.4785 EKtot = 532781.6758 EPtot = -2059443.1542 BOND = 21975.2241 ANGLE = 58697.7027 DIHED = 77466.8264 1-4 NB = 25597.8861 1-4 EEL = 340922.2883 VDWAALS = 217892.5331 EELEC = -2801995.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 83087.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526665.3659 EKtot = 533347.9217 EPtot = -2060013.2876 BOND = 22074.2969 ANGLE = 58602.9316 DIHED = 77490.9282 1-4 NB = 25615.9563 1-4 EEL = 340597.0319 VDWAALS = 216370.0117 EELEC = -2800764.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 83088.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526662.1189 EKtot = 533568.3134 EPtot = -2060230.4324 BOND = 22114.9840 ANGLE = 58651.6729 DIHED = 77354.5854 1-4 NB = 25754.2886 1-4 EEL = 340819.8394 VDWAALS = 217336.0916 EELEC = -2802261.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 83089.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526660.4433 EKtot = 532169.4568 EPtot = -2058829.9001 BOND = 22228.3900 ANGLE = 58488.9967 DIHED = 77349.8934 1-4 NB = 25760.7312 1-4 EEL = 341111.6944 VDWAALS = 216849.6350 EELEC = -2800619.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 83090.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526660.7867 EKtot = 532824.0745 EPtot = -2059484.8612 BOND = 21975.7872 ANGLE = 58225.2976 DIHED = 77387.7009 1-4 NB = 25733.5858 1-4 EEL = 341264.8681 VDWAALS = 218146.3146 EELEC = -2802218.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 83091.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526658.4093 EKtot = 533196.1253 EPtot = -2059854.5346 BOND = 21996.3618 ANGLE = 58197.5690 DIHED = 77343.3174 1-4 NB = 25703.0870 1-4 EEL = 341155.8409 VDWAALS = 216706.8373 EELEC = -2800957.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 83092.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526658.8601 EKtot = 532436.1505 EPtot = -2059095.0107 BOND = 22002.9799 ANGLE = 58676.2685 DIHED = 77284.9025 1-4 NB = 25584.8104 1-4 EEL = 341209.8533 VDWAALS = 216340.1570 EELEC = -2800193.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 83093.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526658.2101 EKtot = 533462.4328 EPtot = -2060120.6429 BOND = 22169.4071 ANGLE = 58551.9705 DIHED = 77347.2426 1-4 NB = 25513.9939 1-4 EEL = 340845.9617 VDWAALS = 217696.1480 EELEC = -2802245.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 83094.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526659.1903 EKtot = 534092.1684 EPtot = -2060751.3587 BOND = 22258.4976 ANGLE = 58450.4166 DIHED = 77166.0289 1-4 NB = 25545.1503 1-4 EEL = 341087.5313 VDWAALS = 219027.4487 EELEC = -2804286.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 83095.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526652.0825 EKtot = 533004.0001 EPtot = -2059656.0826 BOND = 22109.9275 ANGLE = 58577.9162 DIHED = 77294.4833 1-4 NB = 25609.1896 1-4 EEL = 340993.1894 VDWAALS = 217125.5107 EELEC = -2801366.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 83096.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526656.8225 EKtot = 533039.6305 EPtot = -2059696.4530 BOND = 22117.5775 ANGLE = 58360.1220 DIHED = 77455.8766 1-4 NB = 25748.5454 1-4 EEL = 340892.2781 VDWAALS = 216646.0171 EELEC = -2800916.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 83097.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526663.4735 EKtot = 533441.9273 EPtot = -2060105.4008 BOND = 21962.9877 ANGLE = 58433.0721 DIHED = 77376.8703 1-4 NB = 25699.5972 1-4 EEL = 340936.2776 VDWAALS = 217035.2889 EELEC = -2801549.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 83098.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526659.2816 EKtot = 532626.4752 EPtot = -2059285.7568 BOND = 21783.9407 ANGLE = 58524.9695 DIHED = 77522.3114 1-4 NB = 25768.1295 1-4 EEL = 340767.3617 VDWAALS = 216873.9122 EELEC = -2800526.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 83099.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526658.0742 EKtot = 532427.9326 EPtot = -2059086.0068 BOND = 21832.0243 ANGLE = 58500.4752 DIHED = 77211.8659 1-4 NB = 25688.9209 1-4 EEL = 340842.3549 VDWAALS = 217625.7813 EELEC = -2800787.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 83100.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526660.3011 EKtot = 533071.7929 EPtot = -2059732.0940 BOND = 22070.1744 ANGLE = 58570.8523 DIHED = 77415.0202 1-4 NB = 25553.3972 1-4 EEL = 340653.0045 VDWAALS = 217681.1850 EELEC = -2801675.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 83100.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526666.9922 EKtot = 533037.8187 EPtot = -2059704.8109 BOND = 22079.4036 ANGLE = 58555.0387 DIHED = 77358.3434 1-4 NB = 25660.6271 1-4 EEL = 341059.9044 VDWAALS = 217203.3169 EELEC = -2801621.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 83100.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.1033 EKtot = 470.0806 EPtot = 471.2748 BOND = 132.7580 ANGLE = 198.6393 DIHED = 103.2359 1-4 NB = 76.5433 1-4 EEL = 179.4313 VDWAALS = 695.1351 EELEC = 881.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.5855 Ewald error estimate: 0.1944E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11784.40 25.70 | Nonbond 31989.39 69.75 | Bond 11.80 0.03 | Angle 95.01 0.21 | Dihedral 383.62 0.84 | Shake 809.91 1.77 | RunMD 787.80 1.72 | Other 0.63 0.00 | ------------------------------ | Total 45862.55 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4368.86 9.53 | Build List 1483.99 3.24 | --------------------------------- | Total 5852.84 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16450.05 35.87 | Exclude Masked 451.48 0.98 | Other 1485.64 3.24 | --------------------------------- | Total 18387.17 40.09 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 517.80 1.13 | Grid Charges 544.98 1.19 | Scalar Sum 1976.36 4.31 | Gradient Sum 810.61 1.77 | FFT 3664.28 7.99 | --------------------------------- | Total 7514.05 16.38 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.03 0.48 | Image Reassign 15.14 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.94 0.51 | Master Setup CPU time: 5.88 seconds | Master NonSetup CPU time: 47749.43 seconds | Master Total CPU time: 47755.31 seconds 13.27 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47896 seconds | Master Total wall time: 47903 seconds 13.31 hours