------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/26/2009 at 17:29:44 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod75.out | INPCRD: 116_1XCK_apo_temp350_prod74.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod75.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod75.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 = 88100.000 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) = 88101.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526540.7411 EKtot = 532635.2083 EPtot = -2059175.9494 BOND = 22069.9674 ANGLE = 58780.4657 DIHED = 77313.2725 1-4 NB = 25576.2760 1-4 EEL = 341314.0753 VDWAALS = 217482.0482 EELEC = -2801712.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 88102.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526536.2626 EKtot = 532876.9660 EPtot = -2059413.2286 BOND = 22152.0574 ANGLE = 58615.4680 DIHED = 77276.5237 1-4 NB = 25660.8358 1-4 EEL = 340987.9021 VDWAALS = 216389.7698 EELEC = -2800495.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 88103.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526534.5624 EKtot = 532908.0926 EPtot = -2059442.6550 BOND = 21968.9152 ANGLE = 58891.5619 DIHED = 77156.7506 1-4 NB = 25489.3786 1-4 EEL = 341130.7285 VDWAALS = 217187.8442 EELEC = -2801267.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 88104.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526538.5408 EKtot = 532443.6126 EPtot = -2058982.1534 BOND = 21933.0638 ANGLE = 58468.0764 DIHED = 77265.6823 1-4 NB = 25750.9806 1-4 EEL = 341245.5373 VDWAALS = 218104.9704 EELEC = -2801750.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 88105.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526536.0869 EKtot = 533379.1395 EPtot = -2059915.2264 BOND = 22088.8439 ANGLE = 58606.4661 DIHED = 77445.3024 1-4 NB = 25692.7309 1-4 EEL = 341278.5268 VDWAALS = 218034.5325 EELEC = -2803061.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 88106.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526538.2021 EKtot = 532989.7777 EPtot = -2059527.9797 BOND = 21992.8845 ANGLE = 58315.1525 DIHED = 77307.1142 1-4 NB = 25712.4878 1-4 EEL = 341447.5285 VDWAALS = 217659.1046 EELEC = -2801962.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 88107.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526537.8980 EKtot = 533338.0619 EPtot = -2059875.9598 BOND = 22262.1848 ANGLE = 58504.5914 DIHED = 77259.6017 1-4 NB = 25556.5527 1-4 EEL = 340955.5818 VDWAALS = 217385.8131 EELEC = -2801800.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 88108.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526538.8534 EKtot = 533435.0695 EPtot = -2059973.9230 BOND = 22320.1866 ANGLE = 58476.3665 DIHED = 77354.2251 1-4 NB = 25654.2322 1-4 EEL = 341190.3585 VDWAALS = 218419.2425 EELEC = -2803388.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 88109.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526546.9583 EKtot = 533370.1493 EPtot = -2059917.1075 BOND = 21863.8441 ANGLE = 58522.8690 DIHED = 77408.1271 1-4 NB = 25764.8997 1-4 EEL = 341201.2121 VDWAALS = 217199.4407 EELEC = -2801877.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 88110.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526538.0673 EKtot = 532403.1038 EPtot = -2058941.1711 BOND = 22076.3902 ANGLE = 58385.6301 DIHED = 77326.5606 1-4 NB = 25818.4421 1-4 EEL = 341326.3744 VDWAALS = 215776.6926 EELEC = -2799651.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 88111.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526535.8162 EKtot = 532766.3842 EPtot = -2059302.2004 BOND = 22281.0084 ANGLE = 58670.8234 DIHED = 77366.6276 1-4 NB = 25715.7181 1-4 EEL = 341104.7809 VDWAALS = 217212.4650 EELEC = -2801653.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 88112.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526540.5240 EKtot = 532323.3095 EPtot = -2058863.8334 BOND = 22144.8068 ANGLE = 58920.5825 DIHED = 77356.7156 1-4 NB = 25613.1154 1-4 EEL = 341075.8451 VDWAALS = 218032.1987 EELEC = -2802007.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 88113.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526542.9612 EKtot = 532302.9280 EPtot = -2058845.8893 BOND = 22174.5250 ANGLE = 58497.3426 DIHED = 77369.7177 1-4 NB = 25774.1686 1-4 EEL = 341170.6295 VDWAALS = 216190.5840 EELEC = -2800022.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 88114.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526544.5821 EKtot = 532822.2017 EPtot = -2059366.7838 BOND = 22098.2674 ANGLE = 58859.2023 DIHED = 77423.3146 1-4 NB = 25625.6203 1-4 EEL = 341051.8745 VDWAALS = 215147.2688 EELEC = -2799572.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 88115.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526541.8734 EKtot = 533382.0237 EPtot = -2059923.8972 BOND = 21997.5052 ANGLE = 59129.5808 DIHED = 77388.1478 1-4 NB = 25672.7895 1-4 EEL = 340908.6687 VDWAALS = 218169.6708 EELEC = -2803190.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 88116.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526543.6291 EKtot = 533376.1514 EPtot = -2059919.7806 BOND = 22337.6256 ANGLE = 58440.2862 DIHED = 77448.5336 1-4 NB = 25767.8196 1-4 EEL = 341055.0852 VDWAALS = 216194.8719 EELEC = -2801164.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 88117.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526540.0258 EKtot = 533409.1979 EPtot = -2059949.2237 BOND = 22184.8683 ANGLE = 58851.5574 DIHED = 77411.2344 1-4 NB = 25590.0682 1-4 EEL = 340869.6475 VDWAALS = 216388.3683 EELEC = -2801244.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 88118.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526545.4482 EKtot = 533510.0396 EPtot = -2060055.4878 BOND = 22047.8967 ANGLE = 58787.5890 DIHED = 77339.3494 1-4 NB = 25704.9360 1-4 EEL = 340732.6059 VDWAALS = 217321.2999 EELEC = -2801989.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 88119.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526540.3827 EKtot = 533350.5281 EPtot = -2059890.9109 BOND = 22250.9495 ANGLE = 58720.9637 DIHED = 77354.7504 1-4 NB = 25753.9651 1-4 EEL = 341081.9124 VDWAALS = 217394.3128 EELEC = -2802447.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 88120.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526547.9466 EKtot = 533593.3347 EPtot = -2060141.2813 BOND = 22103.5246 ANGLE = 58458.4072 DIHED = 77395.0591 1-4 NB = 25758.8749 1-4 EEL = 340885.4656 VDWAALS = 217345.5956 EELEC = -2802088.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 88121.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526542.8615 EKtot = 531913.5493 EPtot = -2058456.4108 BOND = 21938.2739 ANGLE = 58962.4233 DIHED = 77366.9801 1-4 NB = 25673.3757 1-4 EEL = 341082.0413 VDWAALS = 217217.9636 EELEC = -2800697.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 88122.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526540.0502 EKtot = 532874.8748 EPtot = -2059414.9250 BOND = 22033.5113 ANGLE = 58817.1985 DIHED = 77504.1153 1-4 NB = 25612.2088 1-4 EEL = 340874.0647 VDWAALS = 217144.5834 EELEC = -2801400.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 88123.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526540.7713 EKtot = 533490.2324 EPtot = -2060031.0037 BOND = 22005.1363 ANGLE = 58495.5539 DIHED = 77537.9301 1-4 NB = 25611.4181 1-4 EEL = 341058.0476 VDWAALS = 217313.4307 EELEC = -2802052.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 88124.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526538.6022 EKtot = 533112.9103 EPtot = -2059651.5125 BOND = 22109.5726 ANGLE = 58688.3109 DIHED = 77414.0211 1-4 NB = 25683.5136 1-4 EEL = 341040.6892 VDWAALS = 216749.9024 EELEC = -2801337.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 88125.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526541.4393 EKtot = 532274.8084 EPtot = -2058816.2477 BOND = 22094.7980 ANGLE = 58895.6160 DIHED = 77271.7986 1-4 NB = 25558.0984 1-4 EEL = 340937.2741 VDWAALS = 217960.8657 EELEC = -2801534.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 88126.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526539.1401 EKtot = 532361.2175 EPtot = -2058900.3576 BOND = 22024.2314 ANGLE = 58831.4321 DIHED = 77274.0571 1-4 NB = 25588.9574 1-4 EEL = 341149.0992 VDWAALS = 215895.7165 EELEC = -2799663.8513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 88127.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526535.0285 EKtot = 532780.2485 EPtot = -2059315.2770 BOND = 21943.3080 ANGLE = 58729.1097 DIHED = 77355.7898 1-4 NB = 25693.8203 1-4 EEL = 341057.2435 VDWAALS = 217455.9661 EELEC = -2801550.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 88128.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526535.1927 EKtot = 533046.6540 EPtot = -2059581.8467 BOND = 22230.7999 ANGLE = 58476.7918 DIHED = 77270.1194 1-4 NB = 25539.4687 1-4 EEL = 340977.5839 VDWAALS = 215942.7480 EELEC = -2800019.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 88129.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526547.1863 EKtot = 532826.2983 EPtot = -2059373.4846 BOND = 21812.3273 ANGLE = 58470.3513 DIHED = 77290.2716 1-4 NB = 25657.3689 1-4 EEL = 341465.6036 VDWAALS = 216541.1774 EELEC = -2800610.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 88130.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526541.0058 EKtot = 532850.7795 EPtot = -2059391.7853 BOND = 22313.3835 ANGLE = 58402.0940 DIHED = 77400.7113 1-4 NB = 25787.9873 1-4 EEL = 341122.9979 VDWAALS = 217388.2883 EELEC = -2801807.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 88131.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526541.3821 EKtot = 532863.0679 EPtot = -2059404.4500 BOND = 22098.7932 ANGLE = 58893.1989 DIHED = 77360.3632 1-4 NB = 25502.9426 1-4 EEL = 340727.2632 VDWAALS = 216819.2666 EELEC = -2800806.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 88132.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526544.1191 EKtot = 533460.5110 EPtot = -2060004.6301 BOND = 21975.1989 ANGLE = 58801.7307 DIHED = 77275.7906 1-4 NB = 25662.6151 1-4 EEL = 340744.4187 VDWAALS = 218331.2077 EELEC = -2802795.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 88133.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526540.3845 EKtot = 532707.8431 EPtot = -2059248.2276 BOND = 22278.1932 ANGLE = 58366.4861 DIHED = 77245.7949 1-4 NB = 25665.8434 1-4 EEL = 340760.2683 VDWAALS = 217288.9859 EELEC = -2800853.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 88134.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1526535.4860 EKtot = 531995.3036 EPtot = -2058530.7896 BOND = 22018.4848 ANGLE = 58819.4921 DIHED = 77317.6873 1-4 NB = 25722.1516 1-4 EEL = 341120.4051 VDWAALS = 217649.4819 EELEC = -2801178.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 88135.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526537.1659 EKtot = 533209.4928 EPtot = -2059746.6586 BOND = 22074.1659 ANGLE = 58731.1470 DIHED = 77222.6859 1-4 NB = 25736.0219 1-4 EEL = 340967.1738 VDWAALS = 217048.3815 EELEC = -2801526.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 88136.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526530.0067 EKtot = 532950.0765 EPtot = -2059480.0832 BOND = 22204.0133 ANGLE = 58618.5630 DIHED = 77306.9780 1-4 NB = 25625.4391 1-4 EEL = 340856.4761 VDWAALS = 217463.7213 EELEC = -2801555.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 88137.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526533.2235 EKtot = 533279.7612 EPtot = -2059812.9847 BOND = 21964.8712 ANGLE = 58860.2222 DIHED = 77203.2601 1-4 NB = 25606.7247 1-4 EEL = 341130.3600 VDWAALS = 217019.3673 EELEC = -2801597.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 88138.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526541.1546 EKtot = 533653.0673 EPtot = -2060194.2219 BOND = 22098.5074 ANGLE = 58347.5525 DIHED = 77268.6887 1-4 NB = 25710.5334 1-4 EEL = 340949.3535 VDWAALS = 217420.1170 EELEC = -2801988.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 88139.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526536.1595 EKtot = 533559.8043 EPtot = -2060095.9637 BOND = 22263.1098 ANGLE = 58646.7813 DIHED = 77352.8465 1-4 NB = 25633.3034 1-4 EEL = 341029.8496 VDWAALS = 217547.5856 EELEC = -2802569.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 88140.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526542.3248 EKtot = 533351.7332 EPtot = -2059894.0581 BOND = 21897.4208 ANGLE = 58548.0576 DIHED = 77265.1736 1-4 NB = 25663.9549 1-4 EEL = 341037.8055 VDWAALS = 216865.3050 EELEC = -2801171.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 88141.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526545.1955 EKtot = 533083.8048 EPtot = -2059629.0002 BOND = 22037.6578 ANGLE = 58653.8190 DIHED = 77419.1842 1-4 NB = 25618.7482 1-4 EEL = 340986.2552 VDWAALS = 217058.4245 EELEC = -2801403.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 88142.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526540.6131 EKtot = 533243.8010 EPtot = -2059784.4141 BOND = 21984.4962 ANGLE = 58683.9232 DIHED = 77245.2776 1-4 NB = 25654.4127 1-4 EEL = 340920.8418 VDWAALS = 216002.0922 EELEC = -2800275.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 88143.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526535.2345 EKtot = 532553.5892 EPtot = -2059088.8237 BOND = 22132.6686 ANGLE = 58818.1178 DIHED = 77511.5799 1-4 NB = 25700.4793 1-4 EEL = 340852.3932 VDWAALS = 216667.2086 EELEC = -2800771.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 88144.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526536.3300 EKtot = 533720.4190 EPtot = -2060256.7490 BOND = 22100.8546 ANGLE = 58410.9968 DIHED = 77361.3878 1-4 NB = 25708.4851 1-4 EEL = 340999.9630 VDWAALS = 217487.1951 EELEC = -2802325.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 88145.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526536.0423 EKtot = 532855.7132 EPtot = -2059391.7555 BOND = 22256.7492 ANGLE = 58401.2279 DIHED = 77432.9351 1-4 NB = 25715.2988 1-4 EEL = 341098.5331 VDWAALS = 216999.6982 EELEC = -2801296.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 88146.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526536.7735 EKtot = 533124.1731 EPtot = -2059660.9466 BOND = 22075.7518 ANGLE = 58656.1038 DIHED = 77572.9045 1-4 NB = 25559.6044 1-4 EEL = 341025.0954 VDWAALS = 216943.4343 EELEC = -2801493.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 88147.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526537.3122 EKtot = 532955.6655 EPtot = -2059492.9777 BOND = 21864.8948 ANGLE = 58621.3963 DIHED = 77322.6991 1-4 NB = 25580.7380 1-4 EEL = 340898.7778 VDWAALS = 216886.6889 EELEC = -2800668.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 88148.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526539.2404 EKtot = 533045.1259 EPtot = -2059584.3663 BOND = 21979.2755 ANGLE = 58622.2113 DIHED = 77357.0370 1-4 NB = 25541.2775 1-4 EEL = 340976.7458 VDWAALS = 216888.6496 EELEC = -2800949.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 88149.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526537.4641 EKtot = 533192.3952 EPtot = -2059729.8592 BOND = 22048.4404 ANGLE = 58228.6398 DIHED = 77432.8566 1-4 NB = 25751.4404 1-4 EEL = 341274.6373 VDWAALS = 217866.2762 EELEC = -2802332.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 88150.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526537.4918 EKtot = 533455.2666 EPtot = -2059992.7584 BOND = 21967.1868 ANGLE = 58751.1033 DIHED = 77404.4334 1-4 NB = 25571.9498 1-4 EEL = 341182.0788 VDWAALS = 216738.9360 EELEC = -2801608.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 88151.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526535.8182 EKtot = 532389.7314 EPtot = -2058925.5496 BOND = 21986.7861 ANGLE = 58939.0259 DIHED = 77277.8078 1-4 NB = 25672.7548 1-4 EEL = 341260.0393 VDWAALS = 217678.3091 EELEC = -2801740.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 88152.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526538.4880 EKtot = 532911.3017 EPtot = -2059449.7897 BOND = 22103.9027 ANGLE = 58712.1426 DIHED = 77260.6990 1-4 NB = 25701.0718 1-4 EEL = 341278.7162 VDWAALS = 216471.4479 EELEC = -2800977.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 88153.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526537.9540 EKtot = 532993.1746 EPtot = -2059531.1286 BOND = 22118.1625 ANGLE = 58609.1216 DIHED = 77528.6748 1-4 NB = 25571.3293 1-4 EEL = 340711.3665 VDWAALS = 216616.4733 EELEC = -2800686.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 88154.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526534.8352 EKtot = 532627.0930 EPtot = -2059161.9283 BOND = 22248.1069 ANGLE = 58613.2516 DIHED = 77252.4280 1-4 NB = 25719.4437 1-4 EEL = 341230.1572 VDWAALS = 215977.7509 EELEC = -2800203.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 88155.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526534.0631 EKtot = 533250.1134 EPtot = -2059784.1765 BOND = 22344.3777 ANGLE = 58687.9549 DIHED = 77145.3891 1-4 NB = 25791.5362 1-4 EEL = 341417.8963 VDWAALS = 217699.9842 EELEC = -2802871.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 88156.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1526540.8093 EKtot = 534298.0709 EPtot = -2060838.8802 BOND = 22297.0538 ANGLE = 58327.4826 DIHED = 77149.2372 1-4 NB = 25538.7582 1-4 EEL = 341418.5744 VDWAALS = 217390.5221 EELEC = -2802960.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 88157.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526535.8429 EKtot = 532501.6358 EPtot = -2059037.4787 BOND = 22370.7314 ANGLE = 58386.2425 DIHED = 77254.1745 1-4 NB = 25735.4049 1-4 EEL = 341282.0175 VDWAALS = 217669.9954 EELEC = -2801736.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 88158.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526538.2818 EKtot = 533092.0571 EPtot = -2059630.3389 BOND = 22148.3482 ANGLE = 58399.7943 DIHED = 77210.2823 1-4 NB = 25530.7503 1-4 EEL = 340817.8792 VDWAALS = 216086.2818 EELEC = -2799823.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 88159.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526541.0895 EKtot = 533013.6038 EPtot = -2059554.6932 BOND = 21968.4570 ANGLE = 58692.9157 DIHED = 77160.9047 1-4 NB = 25683.6201 1-4 EEL = 341021.3561 VDWAALS = 216634.8530 EELEC = -2800716.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 88160.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526538.7652 EKtot = 533409.9099 EPtot = -2059948.6751 BOND = 22196.5661 ANGLE = 58361.6724 DIHED = 77265.9393 1-4 NB = 25738.8879 1-4 EEL = 341111.3691 VDWAALS = 216563.4606 EELEC = -2801186.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 88161.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526539.6582 EKtot = 532676.6342 EPtot = -2059216.2924 BOND = 21976.1142 ANGLE = 58741.2751 DIHED = 77148.5058 1-4 NB = 25667.4420 1-4 EEL = 341452.9079 VDWAALS = 217156.8169 EELEC = -2801359.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 88162.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526538.4441 EKtot = 533017.4881 EPtot = -2059555.9322 BOND = 22231.9260 ANGLE = 58617.3163 DIHED = 77502.2488 1-4 NB = 25596.8955 1-4 EEL = 341065.6523 VDWAALS = 217418.7890 EELEC = -2801988.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 88163.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526540.2271 EKtot = 533758.7042 EPtot = -2060298.9312 BOND = 21971.2022 ANGLE = 58700.6340 DIHED = 77322.2197 1-4 NB = 25690.7680 1-4 EEL = 341178.1189 VDWAALS = 216863.0650 EELEC = -2802024.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 88164.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526533.3502 EKtot = 532170.6456 EPtot = -2058703.9958 BOND = 21958.3069 ANGLE = 59006.4223 DIHED = 77289.3027 1-4 NB = 25613.6395 1-4 EEL = 341174.1705 VDWAALS = 216867.5931 EELEC = -2800613.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 88165.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526535.5138 EKtot = 533351.7612 EPtot = -2059887.2750 BOND = 22112.0150 ANGLE = 58515.6954 DIHED = 77269.7665 1-4 NB = 25630.9612 1-4 EEL = 341275.3312 VDWAALS = 218007.2685 EELEC = -2802698.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 88166.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526536.4480 EKtot = 533092.5100 EPtot = -2059628.9581 BOND = 22145.2259 ANGLE = 58578.5600 DIHED = 77181.7803 1-4 NB = 25656.4914 1-4 EEL = 340652.3264 VDWAALS = 218161.1760 EELEC = -2802004.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 88167.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526534.6071 EKtot = 533097.9761 EPtot = -2059632.5832 BOND = 22259.6869 ANGLE = 58617.8017 DIHED = 77473.7257 1-4 NB = 25607.6090 1-4 EEL = 341011.9662 VDWAALS = 216126.0242 EELEC = -2800729.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 88168.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526536.6733 EKtot = 533031.1062 EPtot = -2059567.7795 BOND = 22052.6291 ANGLE = 58677.0687 DIHED = 77343.4246 1-4 NB = 25783.8867 1-4 EEL = 340940.5233 VDWAALS = 217273.5439 EELEC = -2801638.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 88169.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526543.2459 EKtot = 533226.2611 EPtot = -2059769.5070 BOND = 22144.5501 ANGLE = 58365.6121 DIHED = 77466.9811 1-4 NB = 25567.5952 1-4 EEL = 340924.6730 VDWAALS = 217063.5013 EELEC = -2801302.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 88170.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526543.0872 EKtot = 533538.5819 EPtot = -2060081.6690 BOND = 22219.0289 ANGLE = 58180.4495 DIHED = 77169.9265 1-4 NB = 25628.3338 1-4 EEL = 340993.0736 VDWAALS = 215968.6873 EELEC = -2800241.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 88171.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526543.5544 EKtot = 532974.4967 EPtot = -2059518.0511 BOND = 22066.1888 ANGLE = 58263.7414 DIHED = 77336.3101 1-4 NB = 25653.9190 1-4 EEL = 341404.2822 VDWAALS = 217571.9868 EELEC = -2801814.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 88172.000 TEMP(K) = 349.24 PRESS = 0.0 Etot = -1526543.2615 EKtot = 534241.9862 EPtot = -2060785.2477 BOND = 22133.7216 ANGLE = 58274.5007 DIHED = 77247.9707 1-4 NB = 25584.0307 1-4 EEL = 341245.5612 VDWAALS = 217644.7259 EELEC = -2802915.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 88173.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526542.4821 EKtot = 533288.7640 EPtot = -2059831.2461 BOND = 22097.0218 ANGLE = 58478.0651 DIHED = 77301.9397 1-4 NB = 25739.8479 1-4 EEL = 341281.2805 VDWAALS = 217499.9823 EELEC = -2802229.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 88174.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526540.6036 EKtot = 533036.2458 EPtot = -2059576.8494 BOND = 22146.5918 ANGLE = 58456.9618 DIHED = 77373.8145 1-4 NB = 25721.4903 1-4 EEL = 341191.5280 VDWAALS = 216486.2441 EELEC = -2800953.4799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 88175.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526539.6706 EKtot = 533730.5683 EPtot = -2060270.2389 BOND = 22228.7705 ANGLE = 58512.7326 DIHED = 77523.1590 1-4 NB = 25599.7327 1-4 EEL = 340975.5265 VDWAALS = 217766.8709 EELEC = -2802877.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 88176.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526543.9135 EKtot = 533937.5996 EPtot = -2060481.5130 BOND = 22130.4163 ANGLE = 58430.0599 DIHED = 77286.8812 1-4 NB = 25579.5710 1-4 EEL = 340986.7952 VDWAALS = 217918.7792 EELEC = -2802814.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 88177.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526542.8646 EKtot = 532689.4374 EPtot = -2059232.3020 BOND = 22229.2235 ANGLE = 58705.8651 DIHED = 77394.3240 1-4 NB = 25713.5656 1-4 EEL = 340967.9681 VDWAALS = 217059.9602 EELEC = -2801303.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 88178.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526542.2892 EKtot = 532337.4435 EPtot = -2058879.7327 BOND = 22115.0156 ANGLE = 58781.4563 DIHED = 77345.6906 1-4 NB = 25769.7038 1-4 EEL = 341137.7570 VDWAALS = 215872.2270 EELEC = -2799901.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 88179.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526538.2091 EKtot = 532596.5950 EPtot = -2059134.8041 BOND = 21961.0260 ANGLE = 58650.9691 DIHED = 77424.9292 1-4 NB = 25689.1476 1-4 EEL = 340929.6232 VDWAALS = 217415.3589 EELEC = -2801205.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 88180.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526537.2097 EKtot = 532361.0677 EPtot = -2058898.2774 BOND = 21936.3998 ANGLE = 58996.3264 DIHED = 77408.7078 1-4 NB = 25601.1687 1-4 EEL = 340897.7429 VDWAALS = 217323.9913 EELEC = -2801062.6143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 88181.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526535.4526 EKtot = 532475.6240 EPtot = -2059011.0766 BOND = 22041.8550 ANGLE = 58510.6939 DIHED = 77536.5321 1-4 NB = 25585.6154 1-4 EEL = 340935.7232 VDWAALS = 216194.3420 EELEC = -2799815.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 88182.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526535.0539 EKtot = 532915.0140 EPtot = -2059450.0679 BOND = 22038.3376 ANGLE = 58476.8232 DIHED = 77436.0370 1-4 NB = 25730.2108 1-4 EEL = 340972.1478 VDWAALS = 217271.8931 EELEC = -2801375.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 88183.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526535.6938 EKtot = 532232.0868 EPtot = -2058767.7806 BOND = 22164.4715 ANGLE = 58639.0688 DIHED = 77464.8947 1-4 NB = 25587.8853 1-4 EEL = 341040.7097 VDWAALS = 216808.5843 EELEC = -2800473.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 88184.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526538.3087 EKtot = 533255.3922 EPtot = -2059793.7010 BOND = 21974.4955 ANGLE = 58420.7027 DIHED = 77304.4934 1-4 NB = 25790.7630 1-4 EEL = 341134.9966 VDWAALS = 216914.5838 EELEC = -2801333.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 88185.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526540.4234 EKtot = 533538.0257 EPtot = -2060078.4491 BOND = 22021.2389 ANGLE = 58698.8600 DIHED = 77453.1993 1-4 NB = 25645.1011 1-4 EEL = 341225.1109 VDWAALS = 217087.2848 EELEC = -2802209.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 88186.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526537.2430 EKtot = 533061.5249 EPtot = -2059598.7680 BOND = 22135.8105 ANGLE = 58767.3173 DIHED = 77456.4405 1-4 NB = 25648.4290 1-4 EEL = 340947.8469 VDWAALS = 216579.9550 EELEC = -2801134.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 88187.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526541.7283 EKtot = 532800.1019 EPtot = -2059341.8302 BOND = 22178.9835 ANGLE = 58952.9685 DIHED = 77232.5025 1-4 NB = 25692.3833 1-4 EEL = 340739.6729 VDWAALS = 217979.3707 EELEC = -2802117.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 88188.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526540.5419 EKtot = 533610.2937 EPtot = -2060150.8357 BOND = 22112.1582 ANGLE = 58391.5689 DIHED = 77217.2548 1-4 NB = 25611.3438 1-4 EEL = 341162.1857 VDWAALS = 217861.5240 EELEC = -2802506.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 88189.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526544.4577 EKtot = 533318.3940 EPtot = -2059862.8518 BOND = 22030.7096 ANGLE = 58492.7086 DIHED = 77055.4684 1-4 NB = 25686.2361 1-4 EEL = 340908.9450 VDWAALS = 217906.5472 EELEC = -2801943.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 88190.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526540.7847 EKtot = 534114.3072 EPtot = -2060655.0919 BOND = 21927.4684 ANGLE = 58182.2661 DIHED = 77326.5902 1-4 NB = 25507.2184 1-4 EEL = 341093.7670 VDWAALS = 216440.3849 EELEC = -2801132.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 88191.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526532.8949 EKtot = 532528.1444 EPtot = -2059061.0393 BOND = 22303.7387 ANGLE = 58462.4045 DIHED = 77212.1892 1-4 NB = 25735.7370 1-4 EEL = 340966.1118 VDWAALS = 217181.4670 EELEC = -2800922.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 88192.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526534.3113 EKtot = 532176.3826 EPtot = -2058710.6938 BOND = 22077.4023 ANGLE = 58550.7444 DIHED = 77240.5216 1-4 NB = 25663.3976 1-4 EEL = 341063.4204 VDWAALS = 216411.9541 EELEC = -2799718.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 88193.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526536.0761 EKtot = 533166.1637 EPtot = -2059702.2398 BOND = 22203.6689 ANGLE = 58497.8122 DIHED = 77241.8117 1-4 NB = 25652.1841 1-4 EEL = 340990.2567 VDWAALS = 216148.8572 EELEC = -2800436.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 88194.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526541.7814 EKtot = 533499.4430 EPtot = -2060041.2244 BOND = 22221.8971 ANGLE = 58667.2368 DIHED = 77196.3678 1-4 NB = 25612.8969 1-4 EEL = 341066.9800 VDWAALS = 217206.5514 EELEC = -2802013.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 88195.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526544.8935 EKtot = 532921.8503 EPtot = -2059466.7438 BOND = 22307.8342 ANGLE = 58864.1827 DIHED = 77409.1328 1-4 NB = 25563.1207 1-4 EEL = 340961.5557 VDWAALS = 217860.1806 EELEC = -2802432.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 88196.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526541.3379 EKtot = 532885.7765 EPtot = -2059427.1145 BOND = 22015.0492 ANGLE = 58657.5976 DIHED = 77504.8712 1-4 NB = 25664.8910 1-4 EEL = 341406.7403 VDWAALS = 217450.1252 EELEC = -2802126.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 88197.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526541.1473 EKtot = 533783.7650 EPtot = -2060324.9123 BOND = 22291.6786 ANGLE = 58737.1788 DIHED = 77364.5822 1-4 NB = 25619.1307 1-4 EEL = 341083.3615 VDWAALS = 217371.5635 EELEC = -2802792.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 88198.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526540.6129 EKtot = 533162.5423 EPtot = -2059703.1552 BOND = 21995.0687 ANGLE = 58859.6425 DIHED = 77350.6036 1-4 NB = 25617.9099 1-4 EEL = 340913.4234 VDWAALS = 217910.1223 EELEC = -2802349.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 88199.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526536.1889 EKtot = 533347.3469 EPtot = -2059883.5358 BOND = 22390.2966 ANGLE = 58610.5815 DIHED = 77398.3000 1-4 NB = 25655.1475 1-4 EEL = 341007.3909 VDWAALS = 217257.8655 EELEC = -2802203.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 88200.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526548.1452 EKtot = 533982.8492 EPtot = -2060530.9944 BOND = 21997.4509 ANGLE = 58777.8347 DIHED = 77243.7238 1-4 NB = 25780.2905 1-4 EEL = 341020.6040 VDWAALS = 218750.8664 EELEC = -2804101.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 88201.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526544.6361 EKtot = 533074.3310 EPtot = -2059618.9671 BOND = 22090.2749 ANGLE = 58367.7340 DIHED = 77518.7478 1-4 NB = 25708.0352 1-4 EEL = 341070.7952 VDWAALS = 216806.7713 EELEC = -2801181.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 88202.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526539.3686 EKtot = 532936.2165 EPtot = -2059475.5851 BOND = 22270.1411 ANGLE = 58588.2749 DIHED = 77315.8894 1-4 NB = 25726.7071 1-4 EEL = 341102.7161 VDWAALS = 216206.7006 EELEC = -2800686.0143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 88203.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526533.1130 EKtot = 532823.0293 EPtot = -2059356.1422 BOND = 21999.3376 ANGLE = 58774.0614 DIHED = 77256.4044 1-4 NB = 25710.0640 1-4 EEL = 341212.8361 VDWAALS = 216813.6005 EELEC = -2801122.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 88204.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526535.5106 EKtot = 533209.2560 EPtot = -2059744.7666 BOND = 21973.4118 ANGLE = 58512.0799 DIHED = 77289.9120 1-4 NB = 25741.2733 1-4 EEL = 341402.8463 VDWAALS = 216311.5507 EELEC = -2800975.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 88205.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526539.0255 EKtot = 533745.4098 EPtot = -2060284.4353 BOND = 21978.6792 ANGLE = 58730.5322 DIHED = 77459.8882 1-4 NB = 25714.1132 1-4 EEL = 341149.8803 VDWAALS = 217635.6438 EELEC = -2802953.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 88206.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526538.5053 EKtot = 533287.7447 EPtot = -2059826.2500 BOND = 22077.0974 ANGLE = 58684.4653 DIHED = 77335.4348 1-4 NB = 25678.5284 1-4 EEL = 341101.6796 VDWAALS = 217248.8107 EELEC = -2801952.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 88207.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526537.4912 EKtot = 533506.0816 EPtot = -2060043.5728 BOND = 22003.5149 ANGLE = 58541.3963 DIHED = 77377.1654 1-4 NB = 25608.1941 1-4 EEL = 341057.5090 VDWAALS = 217155.1882 EELEC = -2801786.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 88208.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526531.0623 EKtot = 532602.5985 EPtot = -2059133.6608 BOND = 21829.9454 ANGLE = 58710.4537 DIHED = 77481.7408 1-4 NB = 25774.5630 1-4 EEL = 341340.6304 VDWAALS = 217842.7486 EELEC = -2802113.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 88209.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526537.8057 EKtot = 533292.6151 EPtot = -2059830.4208 BOND = 22109.5126 ANGLE = 58287.9679 DIHED = 77311.4385 1-4 NB = 25561.5601 1-4 EEL = 341054.4476 VDWAALS = 217710.9844 EELEC = -2801866.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 88210.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526537.8333 EKtot = 533792.1616 EPtot = -2060329.9949 BOND = 21988.5606 ANGLE = 58678.0483 DIHED = 77298.8446 1-4 NB = 25648.1142 1-4 EEL = 340883.8789 VDWAALS = 216982.0645 EELEC = -2801809.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 88211.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526536.2268 EKtot = 533037.8155 EPtot = -2059574.0423 BOND = 21993.4510 ANGLE = 58551.1638 DIHED = 77316.4738 1-4 NB = 25608.5786 1-4 EEL = 341042.6900 VDWAALS = 217492.8655 EELEC = -2801579.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 88212.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526534.7242 EKtot = 533587.6815 EPtot = -2060122.4058 BOND = 22303.5797 ANGLE = 58386.6024 DIHED = 77245.3572 1-4 NB = 25754.7126 1-4 EEL = 340989.8491 VDWAALS = 216713.1590 EELEC = -2801515.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 88213.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526532.5690 EKtot = 533800.7976 EPtot = -2060333.3666 BOND = 21918.4218 ANGLE = 58879.7842 DIHED = 77487.5067 1-4 NB = 25575.9905 1-4 EEL = 341041.8909 VDWAALS = 217010.9562 EELEC = -2802247.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 88214.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526535.6699 EKtot = 532503.2827 EPtot = -2059038.9526 BOND = 22087.9432 ANGLE = 58908.2550 DIHED = 77176.5563 1-4 NB = 25631.9700 1-4 EEL = 340979.2978 VDWAALS = 218256.0192 EELEC = -2802078.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 88215.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526539.2275 EKtot = 533170.6353 EPtot = -2059709.8628 BOND = 22096.6267 ANGLE = 58415.5173 DIHED = 77319.5769 1-4 NB = 25669.1132 1-4 EEL = 340965.4877 VDWAALS = 217993.5440 EELEC = -2802169.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 88216.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526536.1431 EKtot = 532826.1272 EPtot = -2059362.2703 BOND = 22130.0352 ANGLE = 58585.1295 DIHED = 77374.3370 1-4 NB = 25619.5048 1-4 EEL = 340961.5280 VDWAALS = 216564.8144 EELEC = -2800597.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 88217.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526538.1244 EKtot = 533156.3591 EPtot = -2059694.4835 BOND = 21870.7042 ANGLE = 58533.6832 DIHED = 77393.3584 1-4 NB = 25646.4980 1-4 EEL = 340821.1330 VDWAALS = 217111.9985 EELEC = -2801071.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 88218.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526535.7835 EKtot = 532732.5017 EPtot = -2059268.2852 BOND = 22056.0433 ANGLE = 58526.5496 DIHED = 77156.6541 1-4 NB = 25660.7123 1-4 EEL = 340843.6899 VDWAALS = 217499.8033 EELEC = -2801011.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 88219.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526536.7243 EKtot = 533236.4717 EPtot = -2059773.1961 BOND = 22112.0184 ANGLE = 58362.1265 DIHED = 77112.3245 1-4 NB = 25730.1951 1-4 EEL = 341173.4170 VDWAALS = 217359.5847 EELEC = -2801622.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 88220.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526533.5365 EKtot = 533724.0706 EPtot = -2060257.6071 BOND = 22205.8250 ANGLE = 58530.4435 DIHED = 77395.5750 1-4 NB = 25627.2405 1-4 EEL = 341013.7975 VDWAALS = 216355.3216 EELEC = -2801385.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 88221.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526540.4370 EKtot = 533741.2925 EPtot = -2060281.7295 BOND = 22137.9882 ANGLE = 58673.3230 DIHED = 77268.9421 1-4 NB = 25642.4449 1-4 EEL = 340867.4142 VDWAALS = 216905.8405 EELEC = -2801777.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 88222.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526533.8611 EKtot = 532489.5125 EPtot = -2059023.3737 BOND = 22212.1504 ANGLE = 58560.9856 DIHED = 77455.5160 1-4 NB = 25731.9343 1-4 EEL = 340782.3208 VDWAALS = 218000.3594 EELEC = -2801766.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 88223.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526536.1532 EKtot = 532731.9932 EPtot = -2059268.1463 BOND = 22157.7947 ANGLE = 58694.0517 DIHED = 77390.7610 1-4 NB = 25700.1668 1-4 EEL = 341036.6290 VDWAALS = 217661.5712 EELEC = -2801909.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 88224.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526535.3982 EKtot = 532497.5621 EPtot = -2059032.9603 BOND = 22001.1796 ANGLE = 58442.4749 DIHED = 77443.0310 1-4 NB = 25660.3603 1-4 EEL = 340734.8376 VDWAALS = 216318.0514 EELEC = -2799632.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 88225.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526540.6916 EKtot = 533249.3191 EPtot = -2059790.0107 BOND = 22109.3360 ANGLE = 58345.5256 DIHED = 77404.6256 1-4 NB = 25751.2653 1-4 EEL = 340905.0936 VDWAALS = 217270.7209 EELEC = -2801576.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 88226.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526531.4897 EKtot = 532893.6539 EPtot = -2059425.1436 BOND = 22269.8779 ANGLE = 58377.5024 DIHED = 77408.4385 1-4 NB = 25658.6179 1-4 EEL = 341211.7081 VDWAALS = 216387.9713 EELEC = -2800739.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 88227.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526534.5532 EKtot = 532709.3934 EPtot = -2059243.9466 BOND = 22239.7149 ANGLE = 58352.1334 DIHED = 77268.3070 1-4 NB = 25658.4331 1-4 EEL = 340776.3211 VDWAALS = 217234.4145 EELEC = -2800773.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 88228.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526537.5581 EKtot = 533170.5308 EPtot = -2059708.0890 BOND = 22045.2508 ANGLE = 58714.2163 DIHED = 77343.1197 1-4 NB = 25741.5537 1-4 EEL = 341133.7301 VDWAALS = 217081.4924 EELEC = -2801767.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 88229.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526531.4633 EKtot = 532660.3424 EPtot = -2059191.8057 BOND = 22029.2038 ANGLE = 58843.5469 DIHED = 77476.3759 1-4 NB = 25662.9131 1-4 EEL = 340865.4209 VDWAALS = 217910.8707 EELEC = -2801980.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 88230.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526538.7081 EKtot = 533127.0878 EPtot = -2059665.7958 BOND = 22115.0525 ANGLE = 58552.8128 DIHED = 77347.3924 1-4 NB = 25631.3690 1-4 EEL = 341056.9971 VDWAALS = 217209.4582 EELEC = -2801578.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 88231.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526534.9373 EKtot = 533328.5966 EPtot = -2059863.5339 BOND = 22039.7456 ANGLE = 58654.3674 DIHED = 77443.0018 1-4 NB = 25521.9259 1-4 EEL = 340931.7302 VDWAALS = 218512.3127 EELEC = -2802966.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 88232.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526530.1311 EKtot = 533400.3883 EPtot = -2059930.5193 BOND = 22136.3098 ANGLE = 58571.3176 DIHED = 77379.1073 1-4 NB = 25648.4491 1-4 EEL = 340838.3614 VDWAALS = 217071.9528 EELEC = -2801576.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 88233.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526539.9737 EKtot = 533876.0014 EPtot = -2060415.9750 BOND = 22144.7294 ANGLE = 58593.1144 DIHED = 77376.7694 1-4 NB = 25602.4468 1-4 EEL = 340913.4640 VDWAALS = 216808.4973 EELEC = -2801854.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 88234.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526534.7939 EKtot = 533249.7667 EPtot = -2059784.5606 BOND = 22135.8519 ANGLE = 58651.5008 DIHED = 77361.4263 1-4 NB = 25523.3638 1-4 EEL = 341073.7108 VDWAALS = 217987.3144 EELEC = -2802517.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 88235.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526531.8605 EKtot = 533181.1196 EPtot = -2059712.9801 BOND = 22157.1448 ANGLE = 58440.4068 DIHED = 77348.4692 1-4 NB = 25630.9141 1-4 EEL = 341057.3587 VDWAALS = 216476.4736 EELEC = -2800823.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 88236.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526531.3629 EKtot = 533721.7624 EPtot = -2060253.1253 BOND = 21945.4679 ANGLE = 58419.1532 DIHED = 77040.9119 1-4 NB = 25739.7264 1-4 EEL = 340873.2356 VDWAALS = 218054.5771 EELEC = -2802326.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 88237.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526530.6744 EKtot = 532958.1451 EPtot = -2059488.8195 BOND = 21993.7105 ANGLE = 58667.2386 DIHED = 77222.8669 1-4 NB = 25701.6233 1-4 EEL = 341345.0199 VDWAALS = 216482.6072 EELEC = -2800901.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 88238.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526534.3125 EKtot = 532665.8103 EPtot = -2059200.1227 BOND = 22028.6846 ANGLE = 58623.5652 DIHED = 77194.2426 1-4 NB = 25610.1549 1-4 EEL = 340832.5945 VDWAALS = 216128.0515 EELEC = -2799617.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 88239.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526536.6865 EKtot = 533027.7410 EPtot = -2059564.4274 BOND = 22000.3843 ANGLE = 58212.9371 DIHED = 77308.2110 1-4 NB = 25679.7873 1-4 EEL = 341422.7889 VDWAALS = 216755.7655 EELEC = -2800944.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 88240.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526540.2957 EKtot = 533441.4858 EPtot = -2059981.7816 BOND = 22037.2213 ANGLE = 58449.7633 DIHED = 77334.9960 1-4 NB = 25657.9570 1-4 EEL = 341166.2596 VDWAALS = 217422.9830 EELEC = -2802050.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 88241.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526540.1202 EKtot = 533529.7948 EPtot = -2060069.9150 BOND = 22079.3154 ANGLE = 58550.1750 DIHED = 77177.2726 1-4 NB = 25610.1276 1-4 EEL = 341029.6435 VDWAALS = 215886.8131 EELEC = -2800403.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 88242.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526538.9873 EKtot = 532948.7723 EPtot = -2059487.7596 BOND = 22099.2793 ANGLE = 58392.4509 DIHED = 77292.1235 1-4 NB = 25655.8602 1-4 EEL = 340918.8191 VDWAALS = 217507.9681 EELEC = -2801354.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 88243.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526536.4744 EKtot = 533142.7724 EPtot = -2059679.2468 BOND = 22174.6025 ANGLE = 58388.2192 DIHED = 77274.0919 1-4 NB = 25722.4045 1-4 EEL = 341101.0733 VDWAALS = 217402.8981 EELEC = -2801742.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 88244.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526536.4535 EKtot = 533564.8986 EPtot = -2060101.3521 BOND = 22112.3320 ANGLE = 58221.0559 DIHED = 77228.3419 1-4 NB = 25704.1827 1-4 EEL = 340913.3090 VDWAALS = 216162.9060 EELEC = -2800443.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 88245.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526530.7757 EKtot = 533304.4347 EPtot = -2059835.2104 BOND = 22108.4847 ANGLE = 58296.5529 DIHED = 77496.2674 1-4 NB = 25558.5705 1-4 EEL = 340917.6196 VDWAALS = 216395.3476 EELEC = -2800608.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 88246.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526538.8447 EKtot = 533062.0502 EPtot = -2059600.8949 BOND = 22088.6994 ANGLE = 58557.9000 DIHED = 77179.7637 1-4 NB = 25547.8047 1-4 EEL = 340854.5249 VDWAALS = 217535.0612 EELEC = -2801364.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 88247.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526539.0278 EKtot = 533340.0345 EPtot = -2059879.0623 BOND = 22279.5845 ANGLE = 58663.4689 DIHED = 77237.2871 1-4 NB = 25554.3543 1-4 EEL = 340654.3585 VDWAALS = 217291.1145 EELEC = -2801559.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 88248.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526534.0112 EKtot = 532877.5523 EPtot = -2059411.5635 BOND = 22005.1231 ANGLE = 58722.3060 DIHED = 77275.3576 1-4 NB = 25628.9528 1-4 EEL = 341068.6115 VDWAALS = 217494.8375 EELEC = -2801606.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 88249.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526533.9913 EKtot = 533800.1136 EPtot = -2060334.1049 BOND = 21936.6751 ANGLE = 58775.7798 DIHED = 77194.4778 1-4 NB = 25563.1745 1-4 EEL = 340952.1681 VDWAALS = 216192.6013 EELEC = -2800948.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 88250.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526536.5225 EKtot = 533271.5265 EPtot = -2059808.0490 BOND = 22071.0818 ANGLE = 58696.7965 DIHED = 77283.7308 1-4 NB = 25725.1984 1-4 EEL = 341025.3065 VDWAALS = 215869.7398 EELEC = -2800479.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 88251.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526536.4816 EKtot = 533181.2278 EPtot = -2059717.7094 BOND = 21983.3253 ANGLE = 58731.1225 DIHED = 77329.6012 1-4 NB = 25680.1700 1-4 EEL = 340880.8038 VDWAALS = 217971.5344 EELEC = -2802294.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 88252.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526538.3797 EKtot = 533321.2256 EPtot = -2059859.6053 BOND = 22098.6307 ANGLE = 58167.4589 DIHED = 77260.5988 1-4 NB = 25689.1417 1-4 EEL = 341136.0828 VDWAALS = 216861.3887 EELEC = -2801072.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 88253.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526540.3525 EKtot = 533176.9737 EPtot = -2059717.3262 BOND = 22046.0961 ANGLE = 58432.7569 DIHED = 77435.5858 1-4 NB = 25593.2450 1-4 EEL = 340825.9734 VDWAALS = 216542.5148 EELEC = -2800593.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 88254.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526536.8163 EKtot = 533533.4141 EPtot = -2060070.2304 BOND = 22112.8156 ANGLE = 58509.2591 DIHED = 77390.0527 1-4 NB = 25721.4930 1-4 EEL = 341135.2381 VDWAALS = 217200.1896 EELEC = -2802139.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 88255.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526534.6290 EKtot = 533749.1553 EPtot = -2060283.7843 BOND = 21985.6449 ANGLE = 58777.5792 DIHED = 77244.1544 1-4 NB = 25525.2950 1-4 EEL = 341246.0406 VDWAALS = 216902.0600 EELEC = -2801964.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 88256.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526530.4683 EKtot = 532046.8543 EPtot = -2058577.3226 BOND = 22195.9433 ANGLE = 58659.1846 DIHED = 77462.2558 1-4 NB = 25618.7350 1-4 EEL = 341093.8559 VDWAALS = 216900.7591 EELEC = -2800508.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 88257.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526538.5362 EKtot = 532976.8706 EPtot = -2059515.4068 BOND = 21908.8352 ANGLE = 58574.5866 DIHED = 77291.5324 1-4 NB = 25670.9212 1-4 EEL = 341474.7216 VDWAALS = 215884.4631 EELEC = -2800320.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 88258.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526534.6638 EKtot = 534085.9193 EPtot = -2060620.5831 BOND = 22090.2465 ANGLE = 58734.1090 DIHED = 77336.2680 1-4 NB = 25646.1927 1-4 EEL = 340964.2737 VDWAALS = 217036.0101 EELEC = -2802427.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 88259.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526530.2935 EKtot = 533029.3572 EPtot = -2059559.6507 BOND = 22046.4230 ANGLE = 58706.1856 DIHED = 77578.9182 1-4 NB = 25751.1008 1-4 EEL = 341229.7897 VDWAALS = 217208.8958 EELEC = -2802080.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 88260.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526533.5631 EKtot = 532950.9502 EPtot = -2059484.5133 BOND = 21979.6997 ANGLE = 58711.0389 DIHED = 77530.8378 1-4 NB = 25539.6168 1-4 EEL = 341410.1283 VDWAALS = 216829.4626 EELEC = -2801485.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 88261.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526536.3402 EKtot = 533548.1254 EPtot = -2060084.4656 BOND = 22078.6004 ANGLE = 58646.7405 DIHED = 77298.3604 1-4 NB = 25583.8218 1-4 EEL = 340964.8934 VDWAALS = 217541.0149 EELEC = -2802197.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 88262.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526534.0016 EKtot = 533571.1143 EPtot = -2060105.1160 BOND = 22156.9794 ANGLE = 58818.1121 DIHED = 77230.1746 1-4 NB = 25685.9785 1-4 EEL = 341116.7510 VDWAALS = 217772.4620 EELEC = -2802885.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 88263.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526537.9054 EKtot = 532788.7734 EPtot = -2059326.6787 BOND = 21858.5942 ANGLE = 58799.5424 DIHED = 77403.6804 1-4 NB = 25650.6096 1-4 EEL = 340865.6071 VDWAALS = 217924.8561 EELEC = -2801829.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 88264.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526538.0889 EKtot = 533146.4975 EPtot = -2059684.5864 BOND = 22140.5925 ANGLE = 58739.7865 DIHED = 77277.7754 1-4 NB = 25662.3154 1-4 EEL = 341031.3244 VDWAALS = 217173.9528 EELEC = -2801710.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 88265.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526539.0452 EKtot = 533550.7294 EPtot = -2060089.7746 BOND = 21985.9487 ANGLE = 58851.3324 DIHED = 77306.4212 1-4 NB = 25571.9286 1-4 EEL = 340956.9881 VDWAALS = 216994.6121 EELEC = -2801757.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 88266.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526528.7397 EKtot = 532276.0678 EPtot = -2058804.8075 BOND = 22130.5687 ANGLE = 58850.3208 DIHED = 77260.7410 1-4 NB = 25615.5380 1-4 EEL = 341043.9127 VDWAALS = 217593.2141 EELEC = -2801299.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 88267.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526535.0105 EKtot = 533725.9057 EPtot = -2060260.9162 BOND = 22046.3866 ANGLE = 59131.4902 DIHED = 77265.9856 1-4 NB = 25539.1292 1-4 EEL = 340662.0703 VDWAALS = 216734.6534 EELEC = -2801640.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 88268.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526538.5622 EKtot = 532849.2883 EPtot = -2059387.8505 BOND = 22022.1023 ANGLE = 58426.2123 DIHED = 77453.6506 1-4 NB = 25720.4798 1-4 EEL = 341085.4789 VDWAALS = 217091.2205 EELEC = -2801186.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 88269.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526538.7073 EKtot = 533880.8926 EPtot = -2060419.5999 BOND = 22068.9482 ANGLE = 58641.3036 DIHED = 77447.0982 1-4 NB = 25788.8226 1-4 EEL = 341086.9891 VDWAALS = 218343.8009 EELEC = -2803796.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 88270.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526542.1267 EKtot = 534051.8136 EPtot = -2060593.9403 BOND = 22358.6184 ANGLE = 58409.1675 DIHED = 77415.7148 1-4 NB = 25657.0620 1-4 EEL = 341132.7117 VDWAALS = 217089.2873 EELEC = -2802656.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 88271.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526536.3659 EKtot = 533140.0520 EPtot = -2059676.4179 BOND = 22300.1384 ANGLE = 58611.7718 DIHED = 77287.0890 1-4 NB = 25560.4454 1-4 EEL = 341404.3782 VDWAALS = 217168.4650 EELEC = -2802008.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 88272.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526540.2048 EKtot = 533451.8314 EPtot = -2059992.0361 BOND = 22183.0168 ANGLE = 58577.7844 DIHED = 77277.7358 1-4 NB = 25620.2476 1-4 EEL = 341334.8441 VDWAALS = 216446.8741 EELEC = -2801432.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 88273.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526538.2919 EKtot = 533343.1735 EPtot = -2059881.4654 BOND = 22306.8553 ANGLE = 58540.8906 DIHED = 77400.0693 1-4 NB = 25601.2535 1-4 EEL = 341297.4342 VDWAALS = 217140.2254 EELEC = -2802168.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 88274.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526540.3711 EKtot = 533407.1649 EPtot = -2059947.5360 BOND = 22048.2136 ANGLE = 58602.2848 DIHED = 77548.0364 1-4 NB = 25573.2846 1-4 EEL = 341157.8132 VDWAALS = 216251.1454 EELEC = -2801128.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 88275.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526540.3396 EKtot = 532853.0922 EPtot = -2059393.4317 BOND = 21939.6773 ANGLE = 58866.1414 DIHED = 77421.7182 1-4 NB = 25655.0995 1-4 EEL = 341281.9743 VDWAALS = 217287.1671 EELEC = -2801845.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 88276.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526540.2258 EKtot = 533270.4203 EPtot = -2059810.6460 BOND = 22032.0787 ANGLE = 58697.9650 DIHED = 77424.6250 1-4 NB = 25585.8576 1-4 EEL = 341075.0552 VDWAALS = 215751.9517 EELEC = -2800378.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 88277.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526534.8374 EKtot = 533864.8831 EPtot = -2060399.7205 BOND = 22017.9387 ANGLE = 58668.0936 DIHED = 77400.8626 1-4 NB = 25722.7409 1-4 EEL = 340850.9943 VDWAALS = 217637.3208 EELEC = -2802697.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 88278.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526540.1815 EKtot = 533414.4782 EPtot = -2059954.6597 BOND = 21925.3057 ANGLE = 58499.6508 DIHED = 77366.0784 1-4 NB = 25572.5439 1-4 EEL = 340943.9333 VDWAALS = 217206.6852 EELEC = -2801468.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 88279.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526534.1941 EKtot = 532287.0778 EPtot = -2058821.2720 BOND = 22043.7738 ANGLE = 58754.4382 DIHED = 77348.2980 1-4 NB = 25649.0051 1-4 EEL = 340796.9459 VDWAALS = 218138.4846 EELEC = -2801552.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 88280.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526533.3006 EKtot = 532641.3881 EPtot = -2059174.6887 BOND = 22029.7331 ANGLE = 58750.7384 DIHED = 77400.7126 1-4 NB = 25673.8014 1-4 EEL = 340897.5759 VDWAALS = 217789.1715 EELEC = -2801716.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 88281.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526537.9614 EKtot = 533339.3132 EPtot = -2059877.2746 BOND = 22263.1593 ANGLE = 58578.8124 DIHED = 77365.3791 1-4 NB = 25622.2214 1-4 EEL = 340865.2630 VDWAALS = 217759.6193 EELEC = -2802331.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 88282.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526529.5646 EKtot = 532191.6406 EPtot = -2058721.2052 BOND = 22065.7480 ANGLE = 58876.1725 DIHED = 77430.9659 1-4 NB = 25681.7513 1-4 EEL = 341230.9964 VDWAALS = 217727.4790 EELEC = -2801734.3183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 88283.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526533.1363 EKtot = 532502.2995 EPtot = -2059035.4358 BOND = 22207.0032 ANGLE = 58581.3440 DIHED = 77326.0504 1-4 NB = 25588.7167 1-4 EEL = 341185.4037 VDWAALS = 216757.7090 EELEC = -2800681.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 88284.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526533.6503 EKtot = 533029.4178 EPtot = -2059563.0682 BOND = 22019.1038 ANGLE = 58759.7629 DIHED = 77273.8172 1-4 NB = 25649.7864 1-4 EEL = 341176.7653 VDWAALS = 216780.3023 EELEC = -2801222.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 88285.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526536.2947 EKtot = 531876.7746 EPtot = -2058413.0693 BOND = 22021.8787 ANGLE = 58772.0658 DIHED = 77526.3609 1-4 NB = 25564.4397 1-4 EEL = 340930.3022 VDWAALS = 215251.6924 EELEC = -2798479.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 88286.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526535.4445 EKtot = 532951.6807 EPtot = -2059487.1251 BOND = 22165.8132 ANGLE = 58793.7872 DIHED = 77302.1379 1-4 NB = 25721.4995 1-4 EEL = 341202.9582 VDWAALS = 217599.2948 EELEC = -2802272.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 88287.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526544.4323 EKtot = 532791.7788 EPtot = -2059336.2111 BOND = 22112.7211 ANGLE = 58554.3178 DIHED = 77375.9890 1-4 NB = 25552.9596 1-4 EEL = 341204.6347 VDWAALS = 217340.7672 EELEC = -2801477.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 88288.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526537.6830 EKtot = 532601.1269 EPtot = -2059138.8099 BOND = 22074.6443 ANGLE = 58812.4692 DIHED = 77307.8966 1-4 NB = 25701.3718 1-4 EEL = 340976.1629 VDWAALS = 216256.6827 EELEC = -2800268.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 88289.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526544.2045 EKtot = 533333.5362 EPtot = -2059877.7406 BOND = 21835.1088 ANGLE = 58437.0621 DIHED = 77442.8302 1-4 NB = 25707.4219 1-4 EEL = 341093.0677 VDWAALS = 216295.1791 EELEC = -2800688.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 88290.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526541.1146 EKtot = 533434.0627 EPtot = -2059975.1773 BOND = 22099.3530 ANGLE = 58571.3237 DIHED = 77283.4858 1-4 NB = 25665.9336 1-4 EEL = 341083.1907 VDWAALS = 216650.0839 EELEC = -2801328.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 88291.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526536.8213 EKtot = 533309.4944 EPtot = -2059846.3157 BOND = 22069.6841 ANGLE = 58793.5535 DIHED = 77228.9189 1-4 NB = 25611.3533 1-4 EEL = 340981.4195 VDWAALS = 216380.2413 EELEC = -2800911.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 88292.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526540.2704 EKtot = 532898.6524 EPtot = -2059438.9228 BOND = 22048.0563 ANGLE = 58586.4876 DIHED = 77180.1929 1-4 NB = 25564.6152 1-4 EEL = 340960.5259 VDWAALS = 215772.1688 EELEC = -2799550.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 88293.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526535.6093 EKtot = 532332.9882 EPtot = -2058868.5975 BOND = 22185.6510 ANGLE = 58872.2299 DIHED = 77308.3896 1-4 NB = 25568.6312 1-4 EEL = 341027.7986 VDWAALS = 216290.4509 EELEC = -2800121.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 88294.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526532.3564 EKtot = 533445.8746 EPtot = -2059978.2310 BOND = 21803.6833 ANGLE = 58864.7201 DIHED = 77303.7914 1-4 NB = 25645.5260 1-4 EEL = 340990.2985 VDWAALS = 218205.8364 EELEC = -2802792.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 88295.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526536.3068 EKtot = 533180.0758 EPtot = -2059716.3826 BOND = 22078.7349 ANGLE = 58645.7765 DIHED = 77431.5750 1-4 NB = 25566.1138 1-4 EEL = 340911.9592 VDWAALS = 216738.2471 EELEC = -2801088.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 88296.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526538.0986 EKtot = 532228.6747 EPtot = -2058766.7732 BOND = 21978.5282 ANGLE = 58739.1580 DIHED = 77282.2336 1-4 NB = 25627.6488 1-4 EEL = 341082.0024 VDWAALS = 216768.4490 EELEC = -2800244.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 88297.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526538.1222 EKtot = 533484.5190 EPtot = -2060022.6412 BOND = 22168.3582 ANGLE = 58367.2390 DIHED = 77349.2456 1-4 NB = 25695.3191 1-4 EEL = 341160.8797 VDWAALS = 217208.8291 EELEC = -2801972.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 88298.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526536.5825 EKtot = 532769.2058 EPtot = -2059305.7883 BOND = 22121.5883 ANGLE = 58629.9210 DIHED = 77450.2447 1-4 NB = 25686.5328 1-4 EEL = 341160.0979 VDWAALS = 217230.9242 EELEC = -2801585.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 88299.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526531.9126 EKtot = 533927.6175 EPtot = -2060459.5301 BOND = 21878.5603 ANGLE = 58813.1523 DIHED = 77263.1180 1-4 NB = 25742.5684 1-4 EEL = 341181.9073 VDWAALS = 215382.4039 EELEC = -2800721.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 88300.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526543.5600 EKtot = 533548.1554 EPtot = -2060091.7154 BOND = 21894.6206 ANGLE = 58280.3213 DIHED = 77399.3428 1-4 NB = 25644.2902 1-4 EEL = 340905.0548 VDWAALS = 217703.8454 EELEC = -2801919.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 88301.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526535.7187 EKtot = 533489.2336 EPtot = -2060024.9522 BOND = 22138.2629 ANGLE = 58781.3533 DIHED = 77310.9337 1-4 NB = 25626.4196 1-4 EEL = 340822.8751 VDWAALS = 217355.6252 EELEC = -2802060.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 88302.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526531.2731 EKtot = 533311.9312 EPtot = -2059843.2043 BOND = 21981.6072 ANGLE = 58506.6104 DIHED = 77365.6384 1-4 NB = 25625.0692 1-4 EEL = 341042.6589 VDWAALS = 216692.8754 EELEC = -2801057.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 88303.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526531.4929 EKtot = 533188.6558 EPtot = -2059720.1487 BOND = 22070.8228 ANGLE = 58205.3636 DIHED = 77490.5688 1-4 NB = 25643.3766 1-4 EEL = 341255.1411 VDWAALS = 216109.1506 EELEC = -2800494.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 88304.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526531.0807 EKtot = 532625.7532 EPtot = -2059156.8339 BOND = 22100.9330 ANGLE = 58483.9720 DIHED = 77342.6239 1-4 NB = 25688.7669 1-4 EEL = 340774.4294 VDWAALS = 217142.6849 EELEC = -2800690.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 88305.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526532.4879 EKtot = 533212.4089 EPtot = -2059744.8968 BOND = 21973.4312 ANGLE = 58574.2020 DIHED = 77343.4628 1-4 NB = 25776.8483 1-4 EEL = 341087.2657 VDWAALS = 216988.9630 EELEC = -2801489.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 88306.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526530.8031 EKtot = 532667.9036 EPtot = -2059198.7068 BOND = 21937.7752 ANGLE = 58477.6855 DIHED = 77481.5214 1-4 NB = 25730.3259 1-4 EEL = 340985.3415 VDWAALS = 216340.2072 EELEC = -2800151.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 88307.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526533.5450 EKtot = 533388.5859 EPtot = -2059922.1309 BOND = 21925.0788 ANGLE = 58488.1429 DIHED = 77223.2670 1-4 NB = 25664.3139 1-4 EEL = 341063.5567 VDWAALS = 217852.4241 EELEC = -2802138.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 88308.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526535.6721 EKtot = 532587.5715 EPtot = -2059123.2435 BOND = 22216.5517 ANGLE = 58582.6257 DIHED = 77278.6264 1-4 NB = 25578.6328 1-4 EEL = 340742.6290 VDWAALS = 216402.7669 EELEC = -2799925.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 88309.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526527.8458 EKtot = 533329.5207 EPtot = -2059857.3665 BOND = 22220.2319 ANGLE = 58622.2348 DIHED = 77315.8468 1-4 NB = 25690.5721 1-4 EEL = 341213.9450 VDWAALS = 217903.8173 EELEC = -2802824.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 88310.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526536.5823 EKtot = 533599.6061 EPtot = -2060136.1885 BOND = 22079.6572 ANGLE = 58323.1607 DIHED = 77220.3341 1-4 NB = 25681.5825 1-4 EEL = 340885.7801 VDWAALS = 217372.9763 EELEC = -2801699.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 88311.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526530.1050 EKtot = 532648.9070 EPtot = -2059179.0120 BOND = 22325.0668 ANGLE = 58426.8284 DIHED = 77362.6830 1-4 NB = 25607.7972 1-4 EEL = 340687.2830 VDWAALS = 218344.1306 EELEC = -2801932.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 88312.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526533.2919 EKtot = 533068.9417 EPtot = -2059602.2336 BOND = 22178.1233 ANGLE = 58394.3242 DIHED = 77341.2420 1-4 NB = 25607.9188 1-4 EEL = 340859.0753 VDWAALS = 216756.5585 EELEC = -2800739.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 88313.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526532.7053 EKtot = 532698.5772 EPtot = -2059231.2825 BOND = 22230.5890 ANGLE = 58242.9434 DIHED = 77379.3551 1-4 NB = 25591.1136 1-4 EEL = 340988.4578 VDWAALS = 217375.9893 EELEC = -2801039.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 88314.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526529.4418 EKtot = 533336.9850 EPtot = -2059866.4268 BOND = 22351.5391 ANGLE = 58603.6641 DIHED = 77295.3026 1-4 NB = 25585.0336 1-4 EEL = 340677.5461 VDWAALS = 217145.8174 EELEC = -2801525.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 88315.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526534.3402 EKtot = 533483.9008 EPtot = -2060018.2410 BOND = 22309.8655 ANGLE = 58474.6052 DIHED = 77498.0484 1-4 NB = 25562.4976 1-4 EEL = 340857.0222 VDWAALS = 215662.0241 EELEC = -2800382.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 88316.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526535.9288 EKtot = 532941.3407 EPtot = -2059477.2695 BOND = 21816.3118 ANGLE = 58439.4563 DIHED = 77340.4004 1-4 NB = 25689.6302 1-4 EEL = 341014.9506 VDWAALS = 216554.1532 EELEC = -2800332.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 88317.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526533.0923 EKtot = 533242.2803 EPtot = -2059775.3726 BOND = 22116.9632 ANGLE = 58321.9030 DIHED = 77399.8277 1-4 NB = 25595.1729 1-4 EEL = 340909.2106 VDWAALS = 216334.0255 EELEC = -2800452.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 88318.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526534.0138 EKtot = 532227.1647 EPtot = -2058761.1785 BOND = 21808.5237 ANGLE = 58774.5868 DIHED = 77314.0613 1-4 NB = 25768.9245 1-4 EEL = 340987.9404 VDWAALS = 216715.5593 EELEC = -2800130.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 88319.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526534.1471 EKtot = 533169.5870 EPtot = -2059703.7341 BOND = 22275.1682 ANGLE = 58470.8787 DIHED = 77314.7505 1-4 NB = 25555.8033 1-4 EEL = 340852.1098 VDWAALS = 216651.4987 EELEC = -2800823.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 88320.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526535.9348 EKtot = 532898.2266 EPtot = -2059434.1614 BOND = 21837.5318 ANGLE = 58565.7929 DIHED = 77411.3273 1-4 NB = 25617.7680 1-4 EEL = 341091.3838 VDWAALS = 216377.6339 EELEC = -2800335.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 88321.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526528.1146 EKtot = 532709.1617 EPtot = -2059237.2763 BOND = 21833.6580 ANGLE = 58741.1739 DIHED = 77312.1002 1-4 NB = 25674.1533 1-4 EEL = 341102.7015 VDWAALS = 216507.6661 EELEC = -2800408.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 88322.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526529.1802 EKtot = 532800.0024 EPtot = -2059329.1826 BOND = 22205.6434 ANGLE = 58312.7205 DIHED = 77482.8093 1-4 NB = 25671.8324 1-4 EEL = 341130.2000 VDWAALS = 217516.0992 EELEC = -2801648.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 88323.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526538.8972 EKtot = 533540.5215 EPtot = -2060079.4187 BOND = 22081.2791 ANGLE = 58177.2784 DIHED = 77354.2399 1-4 NB = 25662.6594 1-4 EEL = 341138.3830 VDWAALS = 217674.3998 EELEC = -2802167.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 88324.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526535.1730 EKtot = 533263.5116 EPtot = -2059798.6845 BOND = 21899.1207 ANGLE = 58871.9785 DIHED = 77300.1197 1-4 NB = 25625.5976 1-4 EEL = 341076.9122 VDWAALS = 218226.5228 EELEC = -2802798.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 88325.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526531.6785 EKtot = 533535.3536 EPtot = -2060067.0321 BOND = 22210.4811 ANGLE = 58226.5515 DIHED = 77355.2936 1-4 NB = 25513.6786 1-4 EEL = 340828.1744 VDWAALS = 216195.1719 EELEC = -2800396.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 88326.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526534.3256 EKtot = 533341.3694 EPtot = -2059875.6950 BOND = 22160.5367 ANGLE = 58347.5139 DIHED = 77478.4276 1-4 NB = 25735.1166 1-4 EEL = 340926.1930 VDWAALS = 217540.2934 EELEC = -2802063.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 88327.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526531.6735 EKtot = 532401.5006 EPtot = -2058933.1741 BOND = 21988.8125 ANGLE = 58339.4649 DIHED = 77398.4372 1-4 NB = 25684.4701 1-4 EEL = 341107.7109 VDWAALS = 215972.4823 EELEC = -2799424.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 88328.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526532.8400 EKtot = 533413.1707 EPtot = -2059946.0107 BOND = 21905.9327 ANGLE = 58955.2221 DIHED = 77276.5111 1-4 NB = 25544.1981 1-4 EEL = 340899.0294 VDWAALS = 215602.5152 EELEC = -2800129.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 88329.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526529.8957 EKtot = 532494.8624 EPtot = -2059024.7582 BOND = 21943.1206 ANGLE = 58819.6705 DIHED = 77356.1171 1-4 NB = 25684.0937 1-4 EEL = 341213.4365 VDWAALS = 216332.4321 EELEC = -2800373.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 88330.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526537.2858 EKtot = 533412.2879 EPtot = -2059949.5737 BOND = 21986.5413 ANGLE = 58725.9323 DIHED = 77394.6435 1-4 NB = 25556.8361 1-4 EEL = 341037.2600 VDWAALS = 217209.9806 EELEC = -2801860.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 88331.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526539.1150 EKtot = 533020.4451 EPtot = -2059559.5601 BOND = 22127.2122 ANGLE = 58242.9350 DIHED = 77330.0265 1-4 NB = 25685.2146 1-4 EEL = 341041.3214 VDWAALS = 217521.9141 EELEC = -2801508.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 88332.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526529.4412 EKtot = 532924.9583 EPtot = -2059454.3995 BOND = 21912.5968 ANGLE = 58794.4969 DIHED = 77232.2235 1-4 NB = 25679.0658 1-4 EEL = 341133.3223 VDWAALS = 218564.4987 EELEC = -2802770.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 88333.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526534.3927 EKtot = 533187.2290 EPtot = -2059721.6217 BOND = 22155.4554 ANGLE = 58588.2292 DIHED = 77358.8921 1-4 NB = 25595.0780 1-4 EEL = 340816.4852 VDWAALS = 218543.6088 EELEC = -2802779.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 88334.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526529.8385 EKtot = 533433.7038 EPtot = -2059963.5423 BOND = 22127.7525 ANGLE = 58701.0334 DIHED = 77334.1028 1-4 NB = 25681.3294 1-4 EEL = 340781.0254 VDWAALS = 217591.5758 EELEC = -2802180.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 88335.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526528.3775 EKtot = 532450.9978 EPtot = -2058979.3752 BOND = 22179.9391 ANGLE = 58365.6509 DIHED = 77379.7320 1-4 NB = 25662.1876 1-4 EEL = 340938.6603 VDWAALS = 216774.4753 EELEC = -2800280.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 88336.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526534.2833 EKtot = 534189.1890 EPtot = -2060723.4723 BOND = 21963.1773 ANGLE = 58567.2202 DIHED = 77337.0618 1-4 NB = 25709.7087 1-4 EEL = 341192.8069 VDWAALS = 216553.1839 EELEC = -2802046.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 88337.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526532.7917 EKtot = 533352.3293 EPtot = -2059885.1210 BOND = 21889.7972 ANGLE = 58541.7535 DIHED = 77382.2388 1-4 NB = 25696.7689 1-4 EEL = 340782.5291 VDWAALS = 215262.3912 EELEC = -2799440.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 88338.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526534.2975 EKtot = 532064.0378 EPtot = -2058598.3353 BOND = 22001.1404 ANGLE = 58536.5808 DIHED = 77324.3588 1-4 NB = 25768.3294 1-4 EEL = 340980.0866 VDWAALS = 217172.2205 EELEC = -2800381.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 88339.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526539.1954 EKtot = 533703.7221 EPtot = -2060242.9175 BOND = 21813.6914 ANGLE = 58184.6726 DIHED = 77493.7330 1-4 NB = 25672.9992 1-4 EEL = 341016.5107 VDWAALS = 217627.4902 EELEC = -2802052.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 88340.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526535.0421 EKtot = 533224.8750 EPtot = -2059759.9171 BOND = 21754.4001 ANGLE = 58857.7629 DIHED = 77458.3339 1-4 NB = 25580.5271 1-4 EEL = 340758.9150 VDWAALS = 217380.3917 EELEC = -2801550.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 88341.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526535.6436 EKtot = 533438.4516 EPtot = -2059974.0953 BOND = 22101.5246 ANGLE = 58128.3188 DIHED = 77279.4786 1-4 NB = 25741.3040 1-4 EEL = 341159.6061 VDWAALS = 217978.6812 EELEC = -2802363.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 88342.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526540.7636 EKtot = 534254.0044 EPtot = -2060794.7681 BOND = 22060.6646 ANGLE = 58281.3312 DIHED = 77557.6626 1-4 NB = 25598.4583 1-4 EEL = 340884.9245 VDWAALS = 216810.3514 EELEC = -2801988.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 88343.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526533.9690 EKtot = 532711.2669 EPtot = -2059245.2360 BOND = 22107.3609 ANGLE = 58553.4168 DIHED = 77233.6170 1-4 NB = 25766.9664 1-4 EEL = 341160.0942 VDWAALS = 216988.8612 EELEC = -2801055.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 88344.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526535.0848 EKtot = 532595.1162 EPtot = -2059130.2010 BOND = 22209.2237 ANGLE = 58703.6668 DIHED = 77472.5464 1-4 NB = 25552.5457 1-4 EEL = 340830.9986 VDWAALS = 216746.8334 EELEC = -2800646.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 88345.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526538.1092 EKtot = 533376.5587 EPtot = -2059914.6680 BOND = 22135.7809 ANGLE = 58662.1488 DIHED = 77311.0236 1-4 NB = 25611.1817 1-4 EEL = 340743.7060 VDWAALS = 216790.1907 EELEC = -2801168.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 88346.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526532.4798 EKtot = 533698.2711 EPtot = -2060230.7509 BOND = 22192.8553 ANGLE = 58470.9349 DIHED = 77424.2692 1-4 NB = 25571.6836 1-4 EEL = 340726.1164 VDWAALS = 216425.0677 EELEC = -2801041.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 88347.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526541.4027 EKtot = 533232.7793 EPtot = -2059774.1820 BOND = 22101.1059 ANGLE = 58572.8219 DIHED = 77213.4619 1-4 NB = 25591.7304 1-4 EEL = 340958.2657 VDWAALS = 216865.2667 EELEC = -2801076.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 88348.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526536.1137 EKtot = 533008.5742 EPtot = -2059544.6879 BOND = 21943.2964 ANGLE = 58773.9230 DIHED = 77564.8357 1-4 NB = 25545.2883 1-4 EEL = 340890.8930 VDWAALS = 218340.2656 EELEC = -2802603.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 88349.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526528.0808 EKtot = 532258.0958 EPtot = -2058786.1766 BOND = 21918.7870 ANGLE = 58824.1247 DIHED = 77431.5211 1-4 NB = 25784.7117 1-4 EEL = 340938.5759 VDWAALS = 216824.1315 EELEC = -2800508.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 88350.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526526.5164 EKtot = 533000.9815 EPtot = -2059527.4978 BOND = 22147.3590 ANGLE = 58609.4883 DIHED = 77289.3938 1-4 NB = 25540.3849 1-4 EEL = 340880.8983 VDWAALS = 217319.2475 EELEC = -2801314.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 88351.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526531.3288 EKtot = 533529.7523 EPtot = -2060061.0811 BOND = 22071.3709 ANGLE = 58707.9868 DIHED = 77328.8663 1-4 NB = 25710.2995 1-4 EEL = 340844.5735 VDWAALS = 218280.6556 EELEC = -2803004.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 88352.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526532.5379 EKtot = 532986.3031 EPtot = -2059518.8410 BOND = 22136.1012 ANGLE = 58382.5275 DIHED = 77425.8591 1-4 NB = 25585.6112 1-4 EEL = 340602.3478 VDWAALS = 216660.1465 EELEC = -2800311.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 88353.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526533.6141 EKtot = 533170.1332 EPtot = -2059703.7473 BOND = 21965.2126 ANGLE = 58820.9691 DIHED = 77546.6106 1-4 NB = 25545.6081 1-4 EEL = 340794.3966 VDWAALS = 218732.6092 EELEC = -2803109.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 88354.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526535.8881 EKtot = 532752.5465 EPtot = -2059288.4346 BOND = 21914.4110 ANGLE = 58520.0561 DIHED = 77403.5959 1-4 NB = 25922.5318 1-4 EEL = 341072.4265 VDWAALS = 215604.3952 EELEC = -2799725.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 88355.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526535.7155 EKtot = 532868.3729 EPtot = -2059404.0884 BOND = 21973.9575 ANGLE = 58551.1568 DIHED = 77463.2942 1-4 NB = 25761.9513 1-4 EEL = 341008.2020 VDWAALS = 216276.5379 EELEC = -2800439.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 88356.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526535.1393 EKtot = 532773.8810 EPtot = -2059309.0204 BOND = 22266.7647 ANGLE = 58458.8127 DIHED = 77186.6447 1-4 NB = 25729.2056 1-4 EEL = 341212.4424 VDWAALS = 216475.4524 EELEC = -2800638.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 88357.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526532.2761 EKtot = 532942.9099 EPtot = -2059475.1861 BOND = 22124.2525 ANGLE = 58508.4582 DIHED = 77259.8519 1-4 NB = 25771.5511 1-4 EEL = 340786.7396 VDWAALS = 219315.7909 EELEC = -2803241.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 88358.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526530.4898 EKtot = 533425.5225 EPtot = -2059956.0123 BOND = 22183.4308 ANGLE = 58751.2995 DIHED = 77316.8773 1-4 NB = 25557.8134 1-4 EEL = 340864.2542 VDWAALS = 217264.2017 EELEC = -2801893.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 88359.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526530.6843 EKtot = 533003.8335 EPtot = -2059534.5178 BOND = 22176.0255 ANGLE = 58760.1063 DIHED = 77494.5200 1-4 NB = 25647.7841 1-4 EEL = 340977.5957 VDWAALS = 217680.9698 EELEC = -2802271.5193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 88360.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526532.0546 EKtot = 533623.5380 EPtot = -2060155.5926 BOND = 22156.4553 ANGLE = 58735.8942 DIHED = 77333.3195 1-4 NB = 25572.6704 1-4 EEL = 340973.5770 VDWAALS = 217945.3509 EELEC = -2802872.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 88361.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526532.0050 EKtot = 532244.6721 EPtot = -2058776.6771 BOND = 22252.3362 ANGLE = 58876.8189 DIHED = 77469.0373 1-4 NB = 25460.6220 1-4 EEL = 340808.0948 VDWAALS = 216722.8965 EELEC = -2800366.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 88362.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526538.2705 EKtot = 533518.3674 EPtot = -2060056.6379 BOND = 22123.6593 ANGLE = 58565.7420 DIHED = 77430.3151 1-4 NB = 25623.7978 1-4 EEL = 341058.9555 VDWAALS = 216353.3722 EELEC = -2801212.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 88363.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526528.4186 EKtot = 532824.3168 EPtot = -2059352.7353 BOND = 22218.7796 ANGLE = 58591.2252 DIHED = 77480.8795 1-4 NB = 25620.1973 1-4 EEL = 340757.9182 VDWAALS = 218467.3961 EELEC = -2802489.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 88364.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526529.1303 EKtot = 533582.0712 EPtot = -2060111.2015 BOND = 22038.9316 ANGLE = 58562.5235 DIHED = 77293.1734 1-4 NB = 25500.4650 1-4 EEL = 341004.1188 VDWAALS = 218078.9832 EELEC = -2802589.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 88365.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526535.8723 EKtot = 533358.5549 EPtot = -2059894.4272 BOND = 22093.1073 ANGLE = 58341.7014 DIHED = 77325.2664 1-4 NB = 25755.6594 1-4 EEL = 341060.5246 VDWAALS = 216493.0350 EELEC = -2800963.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 88366.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526532.3993 EKtot = 533272.8192 EPtot = -2059805.2185 BOND = 22129.6376 ANGLE = 58600.1843 DIHED = 77320.3897 1-4 NB = 25638.5177 1-4 EEL = 341078.9700 VDWAALS = 217718.8958 EELEC = -2802291.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 88367.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526530.6843 EKtot = 532765.5328 EPtot = -2059296.2171 BOND = 21942.3611 ANGLE = 58685.3447 DIHED = 77425.0159 1-4 NB = 25700.2137 1-4 EEL = 341130.2669 VDWAALS = 217363.5184 EELEC = -2801542.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 88368.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526529.0361 EKtot = 533323.6245 EPtot = -2059852.6605 BOND = 22213.1417 ANGLE = 58932.0722 DIHED = 77466.3625 1-4 NB = 25630.9883 1-4 EEL = 340978.0967 VDWAALS = 216942.1738 EELEC = -2802015.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 88369.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526530.7621 EKtot = 533368.9999 EPtot = -2059899.7620 BOND = 22181.2322 ANGLE = 58681.9603 DIHED = 77201.1639 1-4 NB = 25522.4166 1-4 EEL = 340914.5438 VDWAALS = 217505.7948 EELEC = -2801906.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 88370.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526534.6325 EKtot = 533384.6909 EPtot = -2059919.3234 BOND = 22037.0853 ANGLE = 58308.4409 DIHED = 77312.3389 1-4 NB = 25605.6141 1-4 EEL = 340986.7230 VDWAALS = 216265.4611 EELEC = -2800434.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 88371.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526533.4463 EKtot = 533189.9384 EPtot = -2059723.3847 BOND = 22162.0286 ANGLE = 58615.5533 DIHED = 77235.9221 1-4 NB = 25696.9375 1-4 EEL = 341223.2184 VDWAALS = 216760.8633 EELEC = -2801417.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 88372.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526530.6748 EKtot = 532188.4434 EPtot = -2058719.1183 BOND = 21987.1978 ANGLE = 58860.7184 DIHED = 77393.9639 1-4 NB = 25667.9041 1-4 EEL = 341367.1226 VDWAALS = 215964.9571 EELEC = -2799960.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 88373.000 TEMP(K) = 349.41 PRESS = 0.0 Etot = -1526534.4316 EKtot = 534509.3378 EPtot = -2061043.7694 BOND = 21946.3145 ANGLE = 58842.6352 DIHED = 77323.7648 1-4 NB = 25715.4716 1-4 EEL = 341038.2772 VDWAALS = 216685.3716 EELEC = -2802595.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 88374.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526533.1871 EKtot = 533539.3281 EPtot = -2060072.5152 BOND = 22105.8610 ANGLE = 58683.2344 DIHED = 77321.3152 1-4 NB = 25816.4834 1-4 EEL = 341249.5774 VDWAALS = 216964.2633 EELEC = -2802213.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 88375.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526529.5856 EKtot = 532724.9259 EPtot = -2059254.5115 BOND = 22185.9440 ANGLE = 58515.1171 DIHED = 77320.4944 1-4 NB = 25714.2383 1-4 EEL = 341193.5853 VDWAALS = 217405.9431 EELEC = -2801589.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 88376.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526527.0734 EKtot = 533229.9620 EPtot = -2059757.0353 BOND = 22196.5470 ANGLE = 58415.6347 DIHED = 77237.4988 1-4 NB = 25656.9521 1-4 EEL = 341040.1044 VDWAALS = 216585.4989 EELEC = -2800889.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 88377.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526529.3277 EKtot = 533073.0665 EPtot = -2059602.3941 BOND = 22075.3534 ANGLE = 58498.7414 DIHED = 77299.2021 1-4 NB = 25640.6847 1-4 EEL = 340977.9255 VDWAALS = 217205.6777 EELEC = -2801299.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 88378.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526533.7983 EKtot = 533231.8907 EPtot = -2059765.6890 BOND = 21914.8521 ANGLE = 58562.1909 DIHED = 77389.6381 1-4 NB = 25608.2581 1-4 EEL = 341045.6636 VDWAALS = 217896.3089 EELEC = -2802182.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 88379.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526525.9895 EKtot = 532961.3078 EPtot = -2059487.2973 BOND = 22052.8741 ANGLE = 58726.5635 DIHED = 77430.3170 1-4 NB = 25696.7040 1-4 EEL = 341097.5405 VDWAALS = 217311.1774 EELEC = -2801802.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 88380.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526530.8812 EKtot = 533815.9218 EPtot = -2060346.8030 BOND = 22192.6099 ANGLE = 58778.2136 DIHED = 77353.0689 1-4 NB = 25604.8700 1-4 EEL = 340777.7260 VDWAALS = 216881.8084 EELEC = -2801935.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 88381.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526532.4162 EKtot = 532386.3304 EPtot = -2058918.7466 BOND = 21962.3382 ANGLE = 58805.7073 DIHED = 77390.3825 1-4 NB = 25530.3806 1-4 EEL = 340966.9952 VDWAALS = 216495.1771 EELEC = -2800069.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 88382.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526529.2343 EKtot = 532586.9197 EPtot = -2059116.1540 BOND = 22205.2648 ANGLE = 58791.5458 DIHED = 77398.5196 1-4 NB = 25714.4619 1-4 EEL = 340845.3620 VDWAALS = 218344.1379 EELEC = -2802415.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 88383.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526529.3030 EKtot = 532745.7996 EPtot = -2059275.1026 BOND = 22012.5711 ANGLE = 58822.2911 DIHED = 77410.1757 1-4 NB = 25774.8771 1-4 EEL = 341213.1397 VDWAALS = 216965.8561 EELEC = -2801474.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 88384.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526532.2800 EKtot = 533432.9295 EPtot = -2059965.2096 BOND = 21920.4150 ANGLE = 58595.1128 DIHED = 77294.5875 1-4 NB = 25594.7000 1-4 EEL = 341059.0239 VDWAALS = 216196.0945 EELEC = -2800625.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 88385.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526531.7068 EKtot = 532200.2259 EPtot = -2058731.9327 BOND = 22062.2901 ANGLE = 58611.5614 DIHED = 77288.7551 1-4 NB = 25667.8244 1-4 EEL = 341017.6531 VDWAALS = 216947.4253 EELEC = -2800327.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 88386.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526526.8992 EKtot = 532960.6452 EPtot = -2059487.5444 BOND = 22061.1039 ANGLE = 58694.4918 DIHED = 77517.0690 1-4 NB = 25639.7669 1-4 EEL = 341084.4590 VDWAALS = 218071.4919 EELEC = -2802555.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 88387.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526530.2742 EKtot = 533318.9114 EPtot = -2059849.1856 BOND = 22268.5643 ANGLE = 58491.2611 DIHED = 77348.9652 1-4 NB = 25614.0492 1-4 EEL = 340591.6555 VDWAALS = 216676.0618 EELEC = -2800839.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 88388.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526524.4028 EKtot = 532473.6759 EPtot = -2058998.0787 BOND = 22327.7184 ANGLE = 58564.1921 DIHED = 77457.0502 1-4 NB = 25691.4862 1-4 EEL = 340752.9640 VDWAALS = 216970.3169 EELEC = -2800761.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 88389.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526529.4984 EKtot = 533208.1750 EPtot = -2059737.6734 BOND = 22027.1894 ANGLE = 58447.6960 DIHED = 77274.9678 1-4 NB = 25789.8122 1-4 EEL = 341043.4195 VDWAALS = 216626.2845 EELEC = -2800947.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 88390.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526525.5742 EKtot = 532641.1589 EPtot = -2059166.7330 BOND = 21966.5153 ANGLE = 58339.8241 DIHED = 77277.3613 1-4 NB = 25779.7592 1-4 EEL = 341078.2007 VDWAALS = 217837.7308 EELEC = -2801446.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 88391.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526528.2673 EKtot = 533347.9329 EPtot = -2059876.2002 BOND = 22157.0155 ANGLE = 58658.1076 DIHED = 77393.1818 1-4 NB = 25755.7273 1-4 EEL = 341149.6590 VDWAALS = 218275.6656 EELEC = -2803265.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 88392.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526527.4813 EKtot = 533937.9365 EPtot = -2060465.4178 BOND = 22040.3886 ANGLE = 58592.2191 DIHED = 77239.5344 1-4 NB = 25638.8310 1-4 EEL = 340998.4607 VDWAALS = 217425.2111 EELEC = -2802400.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 88393.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526525.9407 EKtot = 533718.2700 EPtot = -2060244.2106 BOND = 22257.3708 ANGLE = 58246.8248 DIHED = 77228.3842 1-4 NB = 25745.9281 1-4 EEL = 341031.0068 VDWAALS = 217472.0577 EELEC = -2802225.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 88394.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526530.0989 EKtot = 533068.3852 EPtot = -2059598.4841 BOND = 22048.3210 ANGLE = 58358.3170 DIHED = 77313.8406 1-4 NB = 25663.3043 1-4 EEL = 341033.4890 VDWAALS = 218026.3514 EELEC = -2802042.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 88395.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526532.8808 EKtot = 533784.1153 EPtot = -2060316.9961 BOND = 21773.7178 ANGLE = 58558.8752 DIHED = 77216.8368 1-4 NB = 25672.6789 1-4 EEL = 341187.0248 VDWAALS = 217280.1233 EELEC = -2802006.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 88396.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526530.1897 EKtot = 533081.8893 EPtot = -2059612.0791 BOND = 22219.2939 ANGLE = 57978.7982 DIHED = 77273.3418 1-4 NB = 25520.4595 1-4 EEL = 341106.6606 VDWAALS = 216520.2047 EELEC = -2800230.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 88397.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526526.2558 EKtot = 533235.4878 EPtot = -2059761.7436 BOND = 22116.3265 ANGLE = 58610.6184 DIHED = 77199.7046 1-4 NB = 25722.6524 1-4 EEL = 340891.4307 VDWAALS = 217311.0152 EELEC = -2801613.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 88398.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526526.1856 EKtot = 533115.0898 EPtot = -2059641.2754 BOND = 22047.5654 ANGLE = 58623.4240 DIHED = 77275.1107 1-4 NB = 25675.5052 1-4 EEL = 341053.7298 VDWAALS = 217396.2131 EELEC = -2801712.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 88399.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526527.4537 EKtot = 533409.4557 EPtot = -2059936.9095 BOND = 22271.7846 ANGLE = 58267.0721 DIHED = 77419.0435 1-4 NB = 25732.0439 1-4 EEL = 340971.2502 VDWAALS = 216510.1365 EELEC = -2801108.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 88400.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526527.4358 EKtot = 533060.5442 EPtot = -2059587.9801 BOND = 22035.2373 ANGLE = 58389.0566 DIHED = 77398.1251 1-4 NB = 25663.4973 1-4 EEL = 341221.2593 VDWAALS = 217713.8400 EELEC = -2802008.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 88401.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526527.6127 EKtot = 533520.9283 EPtot = -2060048.5410 BOND = 21910.2479 ANGLE = 58743.9882 DIHED = 77242.9822 1-4 NB = 25621.1301 1-4 EEL = 340841.0293 VDWAALS = 218600.5092 EELEC = -2803008.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 88402.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526531.6849 EKtot = 533399.5210 EPtot = -2059931.2059 BOND = 22020.8639 ANGLE = 58663.5312 DIHED = 77419.6737 1-4 NB = 25632.2474 1-4 EEL = 340965.2479 VDWAALS = 217757.8870 EELEC = -2802390.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 88403.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526535.7902 EKtot = 533776.6662 EPtot = -2060312.4564 BOND = 21812.4186 ANGLE = 58339.8934 DIHED = 77386.0683 1-4 NB = 25727.1400 1-4 EEL = 341052.2281 VDWAALS = 217246.0499 EELEC = -2801876.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 88404.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526526.0138 EKtot = 533724.5196 EPtot = -2060250.5334 BOND = 22130.9307 ANGLE = 58351.6422 DIHED = 77257.2459 1-4 NB = 25608.3335 1-4 EEL = 341032.2292 VDWAALS = 218180.3362 EELEC = -2802811.2511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 88405.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526532.8850 EKtot = 532820.0190 EPtot = -2059352.9039 BOND = 21970.8827 ANGLE = 58515.8058 DIHED = 77315.0005 1-4 NB = 25684.4012 1-4 EEL = 341153.6749 VDWAALS = 217944.4783 EELEC = -2801937.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 88406.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526532.1728 EKtot = 533336.0336 EPtot = -2059868.2065 BOND = 21970.3732 ANGLE = 58356.0351 DIHED = 77274.8973 1-4 NB = 25743.6040 1-4 EEL = 341208.4572 VDWAALS = 217174.8251 EELEC = -2801596.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 88407.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526525.2908 EKtot = 532709.4595 EPtot = -2059234.7503 BOND = 22247.2817 ANGLE = 58758.5557 DIHED = 77246.9788 1-4 NB = 25611.9764 1-4 EEL = 341051.0579 VDWAALS = 216363.0788 EELEC = -2800513.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 88408.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526530.5908 EKtot = 533319.5467 EPtot = -2059850.1375 BOND = 22137.0060 ANGLE = 58549.2884 DIHED = 77295.1180 1-4 NB = 25690.3767 1-4 EEL = 341268.6180 VDWAALS = 217492.5335 EELEC = -2802283.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 88409.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526527.6251 EKtot = 532811.0339 EPtot = -2059338.6591 BOND = 22157.3010 ANGLE = 58653.8773 DIHED = 77333.8014 1-4 NB = 25703.1878 1-4 EEL = 341117.1588 VDWAALS = 217209.3717 EELEC = -2801513.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 88410.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526533.9351 EKtot = 532779.7897 EPtot = -2059313.7248 BOND = 21839.9645 ANGLE = 58574.0614 DIHED = 77339.5885 1-4 NB = 25686.6560 1-4 EEL = 340849.1976 VDWAALS = 216418.6898 EELEC = -2800021.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 88411.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526529.0572 EKtot = 532923.2295 EPtot = -2059452.2867 BOND = 22186.7322 ANGLE = 58722.8628 DIHED = 77172.6959 1-4 NB = 25681.5214 1-4 EEL = 341107.6328 VDWAALS = 217444.8850 EELEC = -2801768.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 88412.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526530.8978 EKtot = 532688.3735 EPtot = -2059219.2713 BOND = 22132.3041 ANGLE = 58557.4048 DIHED = 77398.9774 1-4 NB = 25494.1063 1-4 EEL = 341232.9686 VDWAALS = 217228.5214 EELEC = -2801263.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 88413.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526530.7795 EKtot = 533293.8101 EPtot = -2059824.5896 BOND = 22017.3837 ANGLE = 58649.2476 DIHED = 77491.2925 1-4 NB = 25673.4454 1-4 EEL = 341048.9626 VDWAALS = 217746.3217 EELEC = -2802451.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 88414.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526530.9560 EKtot = 533122.9610 EPtot = -2059653.9169 BOND = 21948.0404 ANGLE = 58653.4991 DIHED = 77329.6864 1-4 NB = 25719.6438 1-4 EEL = 341339.1556 VDWAALS = 217098.4745 EELEC = -2801742.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 88415.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526523.1342 EKtot = 533338.6368 EPtot = -2059861.7710 BOND = 22330.8460 ANGLE = 58531.7199 DIHED = 77363.0066 1-4 NB = 25690.3625 1-4 EEL = 341093.6057 VDWAALS = 217476.4844 EELEC = -2802347.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 88416.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526526.8043 EKtot = 532917.2125 EPtot = -2059444.0168 BOND = 22040.7138 ANGLE = 58548.4732 DIHED = 77221.4215 1-4 NB = 25709.4810 1-4 EEL = 341069.2542 VDWAALS = 216881.5394 EELEC = -2800914.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 88417.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526524.5882 EKtot = 532089.9232 EPtot = -2058614.5114 BOND = 21938.4755 ANGLE = 58641.8521 DIHED = 77533.9379 1-4 NB = 25660.5357 1-4 EEL = 341083.7203 VDWAALS = 217966.3586 EELEC = -2801439.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 88418.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526528.9681 EKtot = 532928.8471 EPtot = -2059457.8152 BOND = 22037.2743 ANGLE = 58367.3115 DIHED = 77262.4579 1-4 NB = 25648.2951 1-4 EEL = 341125.6112 VDWAALS = 216972.1360 EELEC = -2800870.9012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 88419.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526529.4652 EKtot = 533256.3583 EPtot = -2059785.8234 BOND = 22013.8670 ANGLE = 58637.4987 DIHED = 77152.7015 1-4 NB = 25793.3189 1-4 EEL = 341013.9047 VDWAALS = 217559.7947 EELEC = -2801956.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 88420.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526529.0214 EKtot = 532443.6480 EPtot = -2058972.6694 BOND = 22116.0090 ANGLE = 58770.5473 DIHED = 77281.3119 1-4 NB = 25674.7786 1-4 EEL = 340911.5250 VDWAALS = 217186.0565 EELEC = -2800912.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 88421.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526538.8836 EKtot = 534259.7954 EPtot = -2060798.6790 BOND = 21895.4658 ANGLE = 58461.9914 DIHED = 76999.6388 1-4 NB = 25739.9952 1-4 EEL = 341360.7310 VDWAALS = 218260.4957 EELEC = -2803516.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 88422.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526536.1495 EKtot = 533894.2221 EPtot = -2060430.3716 BOND = 22082.5483 ANGLE = 58657.9457 DIHED = 77436.1692 1-4 NB = 25739.0948 1-4 EEL = 341005.8418 VDWAALS = 217973.5814 EELEC = -2803325.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 88423.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526528.7988 EKtot = 532344.6710 EPtot = -2058873.4697 BOND = 22140.3280 ANGLE = 58827.0012 DIHED = 77411.0205 1-4 NB = 25690.2714 1-4 EEL = 340911.5026 VDWAALS = 218038.2151 EELEC = -2801891.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 88424.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526533.2727 EKtot = 532922.9227 EPtot = -2059456.1954 BOND = 22002.2974 ANGLE = 58623.7006 DIHED = 77394.3824 1-4 NB = 25741.4810 1-4 EEL = 341146.3477 VDWAALS = 216523.0139 EELEC = -2800887.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 88425.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526533.2028 EKtot = 532657.6613 EPtot = -2059190.8641 BOND = 21922.3601 ANGLE = 58531.6141 DIHED = 77336.1689 1-4 NB = 25788.9029 1-4 EEL = 341307.9208 VDWAALS = 217109.8843 EELEC = -2801187.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 88426.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526528.0729 EKtot = 533085.0115 EPtot = -2059613.0844 BOND = 22192.6927 ANGLE = 58777.0108 DIHED = 77242.8172 1-4 NB = 25646.3101 1-4 EEL = 341028.3359 VDWAALS = 215986.6428 EELEC = -2800486.8939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 88427.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526529.2166 EKtot = 533197.0465 EPtot = -2059726.2630 BOND = 22023.8288 ANGLE = 58643.5667 DIHED = 77293.0495 1-4 NB = 25640.0888 1-4 EEL = 341199.9449 VDWAALS = 217780.3744 EELEC = -2802307.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 88428.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526534.0472 EKtot = 533976.7200 EPtot = -2060510.7672 BOND = 22242.1782 ANGLE = 58363.8066 DIHED = 77288.1800 1-4 NB = 25638.5596 1-4 EEL = 340884.0596 VDWAALS = 217166.5126 EELEC = -2802094.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 88429.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526529.5001 EKtot = 532713.6662 EPtot = -2059243.1663 BOND = 22124.4157 ANGLE = 58655.9074 DIHED = 77241.3646 1-4 NB = 25686.7880 1-4 EEL = 341423.1159 VDWAALS = 217854.1901 EELEC = -2802228.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 88430.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526535.0976 EKtot = 533649.3873 EPtot = -2060184.4849 BOND = 22010.8545 ANGLE = 58510.2636 DIHED = 77263.1025 1-4 NB = 25627.2037 1-4 EEL = 341204.5047 VDWAALS = 217471.8179 EELEC = -2802272.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 88431.000 TEMP(K) = 349.39 PRESS = 0.0 Etot = -1526535.1454 EKtot = 534471.7691 EPtot = -2061006.9145 BOND = 22066.4069 ANGLE = 58394.0010 DIHED = 77225.2596 1-4 NB = 25740.0526 1-4 EEL = 341226.3608 VDWAALS = 216774.0734 EELEC = -2802433.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 88432.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526531.2766 EKtot = 532653.8048 EPtot = -2059185.0814 BOND = 22066.0916 ANGLE = 58602.7762 DIHED = 77337.1120 1-4 NB = 25674.9381 1-4 EEL = 340997.3841 VDWAALS = 217085.2184 EELEC = -2800948.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 88433.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526533.1700 EKtot = 533226.9039 EPtot = -2059760.0740 BOND = 22041.6364 ANGLE = 58481.1543 DIHED = 77345.9368 1-4 NB = 25715.1370 1-4 EEL = 341231.3300 VDWAALS = 217610.6157 EELEC = -2802185.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 88434.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526533.2339 EKtot = 533080.6088 EPtot = -2059613.8427 BOND = 22071.4772 ANGLE = 58391.9807 DIHED = 77356.2617 1-4 NB = 25729.0505 1-4 EEL = 341249.6932 VDWAALS = 217192.7425 EELEC = -2801605.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 88435.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526529.1821 EKtot = 533357.2958 EPtot = -2059886.4779 BOND = 22159.5347 ANGLE = 58355.6125 DIHED = 77432.2168 1-4 NB = 25785.3214 1-4 EEL = 341033.0934 VDWAALS = 216869.5014 EELEC = -2801521.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 88436.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526526.8882 EKtot = 533320.1633 EPtot = -2059847.0515 BOND = 22206.4750 ANGLE = 58756.5132 DIHED = 77343.1827 1-4 NB = 25632.9098 1-4 EEL = 340927.4648 VDWAALS = 216289.7778 EELEC = -2801003.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 88437.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526532.3210 EKtot = 532815.3607 EPtot = -2059347.6817 BOND = 21952.5051 ANGLE = 58644.1358 DIHED = 77300.7858 1-4 NB = 25702.2214 1-4 EEL = 341075.3154 VDWAALS = 216879.0120 EELEC = -2800901.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 88438.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526529.9157 EKtot = 533654.1438 EPtot = -2060184.0595 BOND = 21999.3110 ANGLE = 58643.0998 DIHED = 77376.7118 1-4 NB = 25613.2912 1-4 EEL = 340957.8619 VDWAALS = 217091.2412 EELEC = -2801865.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 88439.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526529.0621 EKtot = 532805.2506 EPtot = -2059334.3127 BOND = 21983.5967 ANGLE = 58869.5303 DIHED = 77271.6774 1-4 NB = 25654.4372 1-4 EEL = 341540.1243 VDWAALS = 217340.4726 EELEC = -2801994.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 88440.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526532.2443 EKtot = 533267.7396 EPtot = -2059799.9838 BOND = 22010.2267 ANGLE = 58702.1945 DIHED = 77306.5152 1-4 NB = 25692.8798 1-4 EEL = 341272.1256 VDWAALS = 216848.3671 EELEC = -2801632.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 88441.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526534.5938 EKtot = 532940.8249 EPtot = -2059475.4187 BOND = 22053.7573 ANGLE = 58738.0811 DIHED = 77247.0091 1-4 NB = 25634.4003 1-4 EEL = 341036.4229 VDWAALS = 216607.4799 EELEC = -2800792.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 88442.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526533.8711 EKtot = 532833.8785 EPtot = -2059367.7496 BOND = 22140.2563 ANGLE = 58551.2107 DIHED = 77222.4463 1-4 NB = 25705.3133 1-4 EEL = 341338.6479 VDWAALS = 216795.5528 EELEC = -2801121.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 88443.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526529.5765 EKtot = 533136.2744 EPtot = -2059665.8509 BOND = 22159.7833 ANGLE = 58750.4211 DIHED = 77332.0644 1-4 NB = 25609.0377 1-4 EEL = 341185.8752 VDWAALS = 216797.9734 EELEC = -2801501.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 88444.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526527.6099 EKtot = 532213.4235 EPtot = -2058741.0334 BOND = 22280.6894 ANGLE = 58920.2368 DIHED = 77190.6423 1-4 NB = 25771.5827 1-4 EEL = 341246.7099 VDWAALS = 216661.5585 EELEC = -2800812.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 88445.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526534.7515 EKtot = 533014.5956 EPtot = -2059549.3472 BOND = 21988.3542 ANGLE = 58800.1295 DIHED = 77203.2347 1-4 NB = 25680.8875 1-4 EEL = 341033.6581 VDWAALS = 218195.0723 EELEC = -2802450.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 88446.000 TEMP(K) = 349.57 PRESS = 0.0 Etot = -1526538.9258 EKtot = 534747.0817 EPtot = -2061286.0074 BOND = 21977.0795 ANGLE = 58434.8706 DIHED = 77374.8492 1-4 NB = 25610.9222 1-4 EEL = 341396.5175 VDWAALS = 216412.7294 EELEC = -2802492.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 88447.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526529.7059 EKtot = 533855.5533 EPtot = -2060385.2592 BOND = 21835.4860 ANGLE = 58567.7060 DIHED = 77376.1711 1-4 NB = 25695.5662 1-4 EEL = 341133.1073 VDWAALS = 216469.1238 EELEC = -2801462.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 88448.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526528.3186 EKtot = 533042.3425 EPtot = -2059570.6611 BOND = 22089.5491 ANGLE = 58505.2426 DIHED = 77304.0240 1-4 NB = 25613.3587 1-4 EEL = 341279.2869 VDWAALS = 216988.6187 EELEC = -2801350.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 88449.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526522.2259 EKtot = 532502.0170 EPtot = -2059024.2430 BOND = 22172.0171 ANGLE = 58377.2939 DIHED = 77293.3900 1-4 NB = 25743.9231 1-4 EEL = 341232.1045 VDWAALS = 217022.2157 EELEC = -2800865.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 88450.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526525.5862 EKtot = 532972.0143 EPtot = -2059497.6005 BOND = 22034.0414 ANGLE = 58429.5507 DIHED = 77313.5757 1-4 NB = 25784.4619 1-4 EEL = 341145.3725 VDWAALS = 216996.3699 EELEC = -2801200.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 88451.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526527.1698 EKtot = 532828.8303 EPtot = -2059356.0001 BOND = 21992.6492 ANGLE = 58615.7059 DIHED = 77222.0768 1-4 NB = 25637.6751 1-4 EEL = 341199.5493 VDWAALS = 216312.3288 EELEC = -2800335.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 88452.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526528.8082 EKtot = 533296.2877 EPtot = -2059825.0959 BOND = 22006.4664 ANGLE = 59131.0561 DIHED = 77377.8245 1-4 NB = 25623.2911 1-4 EEL = 341136.2053 VDWAALS = 217958.8624 EELEC = -2803058.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 88453.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526529.3035 EKtot = 533517.7477 EPtot = -2060047.0511 BOND = 22307.2599 ANGLE = 58406.3831 DIHED = 77385.5394 1-4 NB = 25616.9045 1-4 EEL = 340811.1695 VDWAALS = 216625.5622 EELEC = -2801199.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 88454.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526523.4869 EKtot = 532514.5275 EPtot = -2059038.0144 BOND = 22129.4626 ANGLE = 58691.6221 DIHED = 77450.4731 1-4 NB = 25615.7765 1-4 EEL = 341024.8000 VDWAALS = 217702.5313 EELEC = -2801652.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 88455.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526524.7461 EKtot = 533741.9673 EPtot = -2060266.7134 BOND = 22270.3039 ANGLE = 58576.7462 DIHED = 77376.3901 1-4 NB = 25597.2563 1-4 EEL = 341195.1640 VDWAALS = 215803.9917 EELEC = -2801086.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 88456.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526519.1463 EKtot = 531890.1089 EPtot = -2058409.2552 BOND = 22393.8846 ANGLE = 58446.9382 DIHED = 77338.7311 1-4 NB = 25563.3084 1-4 EEL = 341257.7912 VDWAALS = 217753.6330 EELEC = -2801163.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 88457.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526535.2532 EKtot = 533034.2732 EPtot = -2059569.5264 BOND = 21942.6567 ANGLE = 58519.6390 DIHED = 77251.5924 1-4 NB = 25795.0484 1-4 EEL = 341148.2564 VDWAALS = 217136.6361 EELEC = -2801363.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 88458.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526523.0499 EKtot = 532969.2026 EPtot = -2059492.2525 BOND = 22245.1088 ANGLE = 58752.3276 DIHED = 77217.4331 1-4 NB = 25668.5912 1-4 EEL = 341161.4499 VDWAALS = 218471.3896 EELEC = -2803008.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 88459.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526529.3106 EKtot = 533342.4105 EPtot = -2059871.7211 BOND = 22084.8836 ANGLE = 58522.7995 DIHED = 77543.0854 1-4 NB = 25802.7235 1-4 EEL = 340783.5367 VDWAALS = 216493.0028 EELEC = -2801101.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 88460.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526528.4156 EKtot = 532171.0197 EPtot = -2058699.4354 BOND = 21941.0502 ANGLE = 58686.2191 DIHED = 77482.7720 1-4 NB = 25746.8050 1-4 EEL = 341149.8820 VDWAALS = 217260.0024 EELEC = -2800966.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 88461.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526533.3787 EKtot = 532378.0568 EPtot = -2058911.4355 BOND = 22071.8543 ANGLE = 58867.1302 DIHED = 77497.1574 1-4 NB = 25749.7235 1-4 EEL = 340755.7076 VDWAALS = 217738.7007 EELEC = -2801591.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 88462.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526525.3021 EKtot = 532994.1933 EPtot = -2059519.4954 BOND = 22303.2574 ANGLE = 58884.3624 DIHED = 77396.8785 1-4 NB = 25714.6595 1-4 EEL = 340996.8653 VDWAALS = 217633.4646 EELEC = -2802448.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 88463.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526533.0468 EKtot = 533356.8114 EPtot = -2059889.8582 BOND = 22080.9502 ANGLE = 58728.8975 DIHED = 77391.4533 1-4 NB = 25613.2371 1-4 EEL = 341167.4951 VDWAALS = 216885.9838 EELEC = -2801757.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 88464.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526529.2164 EKtot = 532927.5864 EPtot = -2059456.8028 BOND = 21991.0109 ANGLE = 59007.6751 DIHED = 77148.2352 1-4 NB = 25744.4449 1-4 EEL = 340999.2828 VDWAALS = 217547.7325 EELEC = -2801895.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 88465.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526525.3731 EKtot = 533535.2881 EPtot = -2060060.6612 BOND = 22055.8293 ANGLE = 58914.2353 DIHED = 77387.2223 1-4 NB = 25720.5917 1-4 EEL = 341379.0717 VDWAALS = 217779.9466 EELEC = -2803297.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 88466.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526526.5777 EKtot = 532584.6888 EPtot = -2059111.2665 BOND = 22189.1826 ANGLE = 58592.7273 DIHED = 77519.6853 1-4 NB = 25619.2611 1-4 EEL = 341073.3479 VDWAALS = 217562.3590 EELEC = -2801667.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 88467.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526524.6146 EKtot = 533313.1250 EPtot = -2059837.7396 BOND = 22438.7317 ANGLE = 58968.0157 DIHED = 77526.5398 1-4 NB = 25456.1957 1-4 EEL = 340804.5260 VDWAALS = 217246.1821 EELEC = -2802277.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 88468.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526531.9425 EKtot = 532298.2102 EPtot = -2058830.1527 BOND = 22105.5548 ANGLE = 58676.8992 DIHED = 77176.1085 1-4 NB = 25562.3230 1-4 EEL = 341055.2797 VDWAALS = 215648.0953 EELEC = -2799054.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 88469.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526533.5331 EKtot = 533560.5026 EPtot = -2060094.0357 BOND = 22352.3927 ANGLE = 58568.7425 DIHED = 77359.4912 1-4 NB = 25616.7890 1-4 EEL = 340806.1542 VDWAALS = 217545.1004 EELEC = -2802342.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 88470.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526531.8645 EKtot = 532968.4195 EPtot = -2059500.2840 BOND = 22015.2108 ANGLE = 58876.3211 DIHED = 77462.4514 1-4 NB = 25758.4317 1-4 EEL = 340798.6141 VDWAALS = 217330.2239 EELEC = -2801741.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 88471.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526527.1842 EKtot = 532744.8021 EPtot = -2059271.9863 BOND = 22257.2781 ANGLE = 58866.8976 DIHED = 77363.1408 1-4 NB = 25655.4354 1-4 EEL = 341118.1458 VDWAALS = 216403.6004 EELEC = -2800936.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 88472.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526532.4683 EKtot = 533716.1214 EPtot = -2060248.5897 BOND = 22070.0660 ANGLE = 58596.6896 DIHED = 77317.7657 1-4 NB = 25668.9809 1-4 EEL = 340942.8268 VDWAALS = 215614.0378 EELEC = -2800458.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 88473.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526527.5288 EKtot = 533898.7168 EPtot = -2060426.2456 BOND = 22055.8711 ANGLE = 58828.2688 DIHED = 77140.1259 1-4 NB = 25693.4361 1-4 EEL = 341093.7357 VDWAALS = 217412.6825 EELEC = -2802650.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 88474.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526524.6580 EKtot = 532485.0794 EPtot = -2059009.7373 BOND = 22404.0273 ANGLE = 58990.5104 DIHED = 77117.5072 1-4 NB = 25430.7497 1-4 EEL = 340718.1634 VDWAALS = 216129.2134 EELEC = -2799799.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 88475.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526523.9404 EKtot = 533312.3651 EPtot = -2059836.3054 BOND = 22216.3401 ANGLE = 58874.3935 DIHED = 77147.0966 1-4 NB = 25694.1969 1-4 EEL = 341154.1906 VDWAALS = 219683.0376 EELEC = -2804605.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 88476.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526522.4164 EKtot = 533000.9972 EPtot = -2059523.4136 BOND = 21958.4797 ANGLE = 58907.6170 DIHED = 77259.0606 1-4 NB = 25723.9042 1-4 EEL = 340972.6524 VDWAALS = 216081.2775 EELEC = -2800426.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 88477.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526529.2507 EKtot = 533617.3844 EPtot = -2060146.6351 BOND = 22115.7415 ANGLE = 58458.4675 DIHED = 77176.8079 1-4 NB = 25641.9043 1-4 EEL = 340913.8293 VDWAALS = 216814.4302 EELEC = -2801267.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 88478.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526524.2836 EKtot = 533700.5362 EPtot = -2060224.8199 BOND = 22223.6392 ANGLE = 59307.1561 DIHED = 77430.7927 1-4 NB = 25543.3020 1-4 EEL = 340833.8895 VDWAALS = 217457.0685 EELEC = -2803020.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 88479.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526530.6736 EKtot = 533245.6206 EPtot = -2059776.2942 BOND = 22047.1986 ANGLE = 58730.7361 DIHED = 77309.2669 1-4 NB = 25755.4876 1-4 EEL = 341048.6281 VDWAALS = 217690.2317 EELEC = -2802357.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 88480.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526528.6683 EKtot = 532609.4555 EPtot = -2059138.1238 BOND = 22246.5027 ANGLE = 58624.0268 DIHED = 77211.5370 1-4 NB = 25562.4186 1-4 EEL = 341066.7184 VDWAALS = 216268.7143 EELEC = -2800118.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 88481.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526532.5961 EKtot = 533912.3082 EPtot = -2060444.9043 BOND = 21966.2652 ANGLE = 58750.4267 DIHED = 77173.5122 1-4 NB = 25746.1682 1-4 EEL = 341491.3252 VDWAALS = 217757.0745 EELEC = -2803329.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 88482.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526531.1357 EKtot = 533478.0875 EPtot = -2060009.2232 BOND = 21940.6150 ANGLE = 58812.7899 DIHED = 77317.0281 1-4 NB = 25724.1956 1-4 EEL = 341216.8481 VDWAALS = 216455.2565 EELEC = -2801475.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 88483.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526533.0333 EKtot = 533225.9184 EPtot = -2059758.9517 BOND = 22187.9827 ANGLE = 58622.4386 DIHED = 77239.7154 1-4 NB = 25518.0380 1-4 EEL = 341145.0993 VDWAALS = 217949.0359 EELEC = -2802421.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 88484.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526524.4129 EKtot = 532991.9139 EPtot = -2059516.3268 BOND = 21969.9012 ANGLE = 58584.0100 DIHED = 77384.5097 1-4 NB = 25673.5303 1-4 EEL = 341163.8917 VDWAALS = 217138.2995 EELEC = -2801430.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 88485.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526526.4715 EKtot = 532702.8275 EPtot = -2059229.2990 BOND = 22043.1872 ANGLE = 58607.8550 DIHED = 77270.0743 1-4 NB = 25726.7137 1-4 EEL = 341119.3579 VDWAALS = 218682.1039 EELEC = -2802678.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 88486.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526523.2375 EKtot = 534105.5095 EPtot = -2060628.7469 BOND = 22045.3954 ANGLE = 58887.8480 DIHED = 77211.2274 1-4 NB = 25674.4115 1-4 EEL = 341040.8599 VDWAALS = 216085.5344 EELEC = -2801574.0236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 88487.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526524.0036 EKtot = 533379.8149 EPtot = -2059903.8186 BOND = 21818.8527 ANGLE = 58906.1405 DIHED = 77212.1886 1-4 NB = 25619.2321 1-4 EEL = 341172.2844 VDWAALS = 216203.1642 EELEC = -2800835.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 88488.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526521.0125 EKtot = 532388.1883 EPtot = -2058909.2008 BOND = 22138.1216 ANGLE = 58612.4751 DIHED = 77287.8566 1-4 NB = 25594.4450 1-4 EEL = 341206.6812 VDWAALS = 217301.5834 EELEC = -2801050.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 88489.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526528.0461 EKtot = 533603.0727 EPtot = -2060131.1187 BOND = 21970.8215 ANGLE = 58379.8343 DIHED = 77310.3770 1-4 NB = 25721.4597 1-4 EEL = 340989.1340 VDWAALS = 217834.9516 EELEC = -2802337.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 88490.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526531.6396 EKtot = 533144.5155 EPtot = -2059676.1552 BOND = 21946.2281 ANGLE = 58821.6789 DIHED = 77308.8567 1-4 NB = 25620.4784 1-4 EEL = 341041.0103 VDWAALS = 216332.8390 EELEC = -2800747.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 88491.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526530.6739 EKtot = 533173.4464 EPtot = -2059704.1203 BOND = 22115.2972 ANGLE = 58606.4072 DIHED = 77407.2972 1-4 NB = 25632.6940 1-4 EEL = 341046.9069 VDWAALS = 216501.2622 EELEC = -2801013.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 88492.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526526.1862 EKtot = 532906.6389 EPtot = -2059432.8251 BOND = 22078.8975 ANGLE = 58525.8549 DIHED = 77371.7645 1-4 NB = 25765.2081 1-4 EEL = 341190.5503 VDWAALS = 217847.2684 EELEC = -2802212.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 88493.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526525.9112 EKtot = 533012.2943 EPtot = -2059538.2055 BOND = 22115.4772 ANGLE = 58623.5885 DIHED = 77186.8955 1-4 NB = 25682.2132 1-4 EEL = 340823.3115 VDWAALS = 216660.6868 EELEC = -2800630.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 88494.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526523.5357 EKtot = 532759.9424 EPtot = -2059283.4781 BOND = 22198.8395 ANGLE = 58606.0675 DIHED = 77235.8970 1-4 NB = 25644.8906 1-4 EEL = 340948.9920 VDWAALS = 217998.6697 EELEC = -2801916.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 88495.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526526.8976 EKtot = 533780.1787 EPtot = -2060307.0763 BOND = 22135.0794 ANGLE = 58573.0778 DIHED = 77475.5655 1-4 NB = 25723.1076 1-4 EEL = 340998.4428 VDWAALS = 216326.4997 EELEC = -2801538.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 88496.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526521.8584 EKtot = 532974.7807 EPtot = -2059496.6391 BOND = 22070.3463 ANGLE = 58513.1286 DIHED = 77234.2614 1-4 NB = 25511.9553 1-4 EEL = 341313.5003 VDWAALS = 216850.8672 EELEC = -2800990.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 88497.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526528.6761 EKtot = 533532.6274 EPtot = -2060061.3035 BOND = 22098.0265 ANGLE = 58412.4759 DIHED = 77463.1810 1-4 NB = 25606.9387 1-4 EEL = 340890.4494 VDWAALS = 216630.7971 EELEC = -2801163.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 88498.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526527.5927 EKtot = 532685.3316 EPtot = -2059212.9243 BOND = 22040.5933 ANGLE = 58600.0061 DIHED = 77197.1889 1-4 NB = 25739.1508 1-4 EEL = 340926.4833 VDWAALS = 217667.5503 EELEC = -2801383.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 88499.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526525.7486 EKtot = 532696.2981 EPtot = -2059222.0467 BOND = 22062.7286 ANGLE = 58494.3432 DIHED = 77321.8736 1-4 NB = 25748.3628 1-4 EEL = 341321.1077 VDWAALS = 216957.2675 EELEC = -2801127.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 88500.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526534.8949 EKtot = 533297.5873 EPtot = -2059832.4823 BOND = 22026.0713 ANGLE = 58293.8023 DIHED = 77284.5739 1-4 NB = 25691.1655 1-4 EEL = 341104.5700 VDWAALS = 216985.8214 EELEC = -2801218.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 88501.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526527.1657 EKtot = 533100.9745 EPtot = -2059628.1402 BOND = 22403.4250 ANGLE = 58481.1191 DIHED = 77491.7718 1-4 NB = 25658.4863 1-4 EEL = 340710.4018 VDWAALS = 218893.9420 EELEC = -2803267.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 88502.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526536.1904 EKtot = 533357.2231 EPtot = -2059893.4135 BOND = 21843.1070 ANGLE = 58787.8130 DIHED = 77568.0156 1-4 NB = 25575.1672 1-4 EEL = 341117.8987 VDWAALS = 216808.6817 EELEC = -2801594.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 88503.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526531.0750 EKtot = 532958.4662 EPtot = -2059489.5412 BOND = 22164.4781 ANGLE = 58716.1254 DIHED = 77207.4616 1-4 NB = 25652.1110 1-4 EEL = 340953.3665 VDWAALS = 217041.2321 EELEC = -2801224.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 88504.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526523.7834 EKtot = 531980.6791 EPtot = -2058504.4625 BOND = 22142.7405 ANGLE = 58830.2110 DIHED = 77546.5271 1-4 NB = 25654.4441 1-4 EEL = 341121.6587 VDWAALS = 216416.2825 EELEC = -2800216.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 88505.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526530.0098 EKtot = 533729.4995 EPtot = -2060259.5093 BOND = 22207.3413 ANGLE = 58402.8861 DIHED = 77435.9948 1-4 NB = 25758.8372 1-4 EEL = 341186.9050 VDWAALS = 216075.1031 EELEC = -2801326.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 88506.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526523.9425 EKtot = 532925.9278 EPtot = -2059449.8703 BOND = 22432.1447 ANGLE = 58787.3027 DIHED = 77413.0829 1-4 NB = 25597.7544 1-4 EEL = 341143.2165 VDWAALS = 216878.6831 EELEC = -2801702.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 88507.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526526.0932 EKtot = 533212.8410 EPtot = -2059738.9342 BOND = 22368.4838 ANGLE = 58694.7225 DIHED = 77178.3404 1-4 NB = 25546.0486 1-4 EEL = 340940.1123 VDWAALS = 217258.0990 EELEC = -2801724.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 88508.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526528.0984 EKtot = 533122.0948 EPtot = -2059650.1931 BOND = 22221.2041 ANGLE = 58441.6675 DIHED = 77481.1400 1-4 NB = 25586.1340 1-4 EEL = 341268.2677 VDWAALS = 219052.3371 EELEC = -2803700.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 88509.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526535.2602 EKtot = 534153.0992 EPtot = -2060688.3593 BOND = 22052.3771 ANGLE = 58341.3714 DIHED = 77272.9604 1-4 NB = 25600.4889 1-4 EEL = 340986.5383 VDWAALS = 217122.1499 EELEC = -2802064.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 88510.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526527.2781 EKtot = 533245.7069 EPtot = -2059772.9850 BOND = 22195.0503 ANGLE = 58734.9295 DIHED = 77430.4032 1-4 NB = 25488.4426 1-4 EEL = 340762.4080 VDWAALS = 219292.3559 EELEC = -2803676.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 88511.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526526.3301 EKtot = 533277.5127 EPtot = -2059803.8428 BOND = 22230.6696 ANGLE = 58507.6232 DIHED = 77358.9787 1-4 NB = 25627.8289 1-4 EEL = 341034.3252 VDWAALS = 216477.9959 EELEC = -2801041.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 88512.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526520.5207 EKtot = 532768.0679 EPtot = -2059288.5886 BOND = 21961.6835 ANGLE = 58790.0980 DIHED = 77202.4136 1-4 NB = 25584.2397 1-4 EEL = 341013.9875 VDWAALS = 217104.0138 EELEC = -2800945.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 88513.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526527.4954 EKtot = 533027.6677 EPtot = -2059555.1631 BOND = 22189.5865 ANGLE = 58379.0738 DIHED = 77414.7030 1-4 NB = 25739.2827 1-4 EEL = 340931.4282 VDWAALS = 215785.9731 EELEC = -2799995.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 88514.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526521.8855 EKtot = 532821.3942 EPtot = -2059343.2797 BOND = 22046.1557 ANGLE = 58686.5647 DIHED = 77348.5606 1-4 NB = 25735.9380 1-4 EEL = 341141.0983 VDWAALS = 217825.7618 EELEC = -2802127.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 88515.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526523.7927 EKtot = 532768.3985 EPtot = -2059292.1912 BOND = 22048.2868 ANGLE = 58681.7512 DIHED = 77445.9871 1-4 NB = 25879.9792 1-4 EEL = 341015.0957 VDWAALS = 218075.5122 EELEC = -2802438.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 88516.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526532.6822 EKtot = 533493.6404 EPtot = -2060026.3226 BOND = 21950.3648 ANGLE = 58617.1815 DIHED = 77290.4308 1-4 NB = 25680.9778 1-4 EEL = 340955.4013 VDWAALS = 217997.6327 EELEC = -2802518.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 88517.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526526.4871 EKtot = 533116.5593 EPtot = -2059643.0464 BOND = 22233.4262 ANGLE = 58601.2959 DIHED = 77199.7090 1-4 NB = 25591.3318 1-4 EEL = 341216.8164 VDWAALS = 215993.1389 EELEC = -2800478.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 88518.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526533.0204 EKtot = 533212.2507 EPtot = -2059745.2711 BOND = 22117.9867 ANGLE = 58148.8899 DIHED = 77381.2723 1-4 NB = 25830.7430 1-4 EEL = 341550.1862 VDWAALS = 217092.1339 EELEC = -2801866.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 88519.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526530.1183 EKtot = 532653.0804 EPtot = -2059183.1986 BOND = 21887.5718 ANGLE = 58763.3406 DIHED = 77318.4612 1-4 NB = 25714.5288 1-4 EEL = 341259.2683 VDWAALS = 216907.9196 EELEC = -2801034.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 88520.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526534.2059 EKtot = 533605.2419 EPtot = -2060139.4478 BOND = 22296.2302 ANGLE = 58548.0057 DIHED = 77164.7836 1-4 NB = 25661.2728 1-4 EEL = 340928.8506 VDWAALS = 216273.8068 EELEC = -2801012.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 88521.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526526.5424 EKtot = 533801.8040 EPtot = -2060328.3463 BOND = 22228.3476 ANGLE = 58758.8541 DIHED = 77414.1430 1-4 NB = 25594.6902 1-4 EEL = 341015.0514 VDWAALS = 217090.9108 EELEC = -2802430.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 88522.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526527.0711 EKtot = 533269.1873 EPtot = -2059796.2584 BOND = 22207.5402 ANGLE = 58586.4698 DIHED = 77326.5252 1-4 NB = 25709.5074 1-4 EEL = 341224.2799 VDWAALS = 217622.0515 EELEC = -2802472.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 88523.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526522.5911 EKtot = 534196.2155 EPtot = -2060718.8066 BOND = 22256.8109 ANGLE = 58978.5642 DIHED = 77373.9597 1-4 NB = 25512.1330 1-4 EEL = 340876.0578 VDWAALS = 217304.1114 EELEC = -2803020.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 88524.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526522.7296 EKtot = 532854.7009 EPtot = -2059377.4305 BOND = 22029.5272 ANGLE = 58837.7444 DIHED = 77377.3280 1-4 NB = 25606.8052 1-4 EEL = 340814.5793 VDWAALS = 216073.7391 EELEC = -2800117.1536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 88525.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526529.1651 EKtot = 533385.1408 EPtot = -2059914.3059 BOND = 21942.1544 ANGLE = 58843.8633 DIHED = 77326.5213 1-4 NB = 25730.0987 1-4 EEL = 341179.1795 VDWAALS = 216617.2483 EELEC = -2801553.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 88526.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526526.3510 EKtot = 532824.7313 EPtot = -2059351.0823 BOND = 22252.5140 ANGLE = 58767.4256 DIHED = 77419.3130 1-4 NB = 25639.6398 1-4 EEL = 340943.6667 VDWAALS = 216763.5056 EELEC = -2801137.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 88527.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526534.3639 EKtot = 533876.9775 EPtot = -2060411.3415 BOND = 21762.7181 ANGLE = 58588.5340 DIHED = 77309.3266 1-4 NB = 25846.1696 1-4 EEL = 341248.4356 VDWAALS = 217642.6788 EELEC = -2802809.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 88528.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526528.6861 EKtot = 532439.9228 EPtot = -2058968.6090 BOND = 22061.1432 ANGLE = 58745.5801 DIHED = 77284.9081 1-4 NB = 25687.2317 1-4 EEL = 341051.6468 VDWAALS = 217924.5404 EELEC = -2801723.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 88529.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526538.1160 EKtot = 532984.4508 EPtot = -2059522.5668 BOND = 21995.4018 ANGLE = 58518.9933 DIHED = 77398.0922 1-4 NB = 25570.9771 1-4 EEL = 340817.5271 VDWAALS = 217745.0337 EELEC = -2801568.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 88530.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526523.4610 EKtot = 532392.9311 EPtot = -2058916.3921 BOND = 22164.5398 ANGLE = 58874.9797 DIHED = 77298.6870 1-4 NB = 25703.1759 1-4 EEL = 341233.4351 VDWAALS = 217467.7678 EELEC = -2801658.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 88531.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526525.3412 EKtot = 533483.8822 EPtot = -2060009.2234 BOND = 21915.0156 ANGLE = 58796.8188 DIHED = 77429.7512 1-4 NB = 25628.1839 1-4 EEL = 340981.2008 VDWAALS = 217090.2238 EELEC = -2801850.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 88532.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526529.5363 EKtot = 532828.4233 EPtot = -2059357.9596 BOND = 22223.3599 ANGLE = 58602.1184 DIHED = 77399.8740 1-4 NB = 25609.1823 1-4 EEL = 341076.3192 VDWAALS = 217045.7695 EELEC = -2801314.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 88533.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526525.6521 EKtot = 533002.7435 EPtot = -2059528.3956 BOND = 22134.8432 ANGLE = 58716.3779 DIHED = 77380.5178 1-4 NB = 25720.1301 1-4 EEL = 340873.6440 VDWAALS = 217029.2837 EELEC = -2801383.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 88534.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526523.4471 EKtot = 533104.0160 EPtot = -2059627.4630 BOND = 22190.1499 ANGLE = 58641.6883 DIHED = 77355.8224 1-4 NB = 25554.3753 1-4 EEL = 341166.4255 VDWAALS = 217756.8208 EELEC = -2802292.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 88535.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526528.6738 EKtot = 533672.5971 EPtot = -2060201.2709 BOND = 22242.6681 ANGLE = 58470.1268 DIHED = 77278.0648 1-4 NB = 25550.6434 1-4 EEL = 341074.9383 VDWAALS = 217358.1652 EELEC = -2802175.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 88536.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526525.8409 EKtot = 533322.5242 EPtot = -2059848.3651 BOND = 22116.7884 ANGLE = 58756.5514 DIHED = 77105.8972 1-4 NB = 25671.1084 1-4 EEL = 340821.4072 VDWAALS = 218008.7784 EELEC = -2802328.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 88537.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526528.6922 EKtot = 533081.4980 EPtot = -2059610.1902 BOND = 22107.4139 ANGLE = 58844.6649 DIHED = 77480.1511 1-4 NB = 25574.0372 1-4 EEL = 340955.9327 VDWAALS = 216070.7664 EELEC = -2800643.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 88538.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526526.7635 EKtot = 533099.6149 EPtot = -2059626.3784 BOND = 22116.6601 ANGLE = 58577.5081 DIHED = 77354.3834 1-4 NB = 25671.1387 1-4 EEL = 340939.9283 VDWAALS = 216676.8044 EELEC = -2800962.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 88539.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526530.7285 EKtot = 532844.1164 EPtot = -2059374.8448 BOND = 21980.4191 ANGLE = 58991.1749 DIHED = 77422.5831 1-4 NB = 25587.0544 1-4 EEL = 340861.2534 VDWAALS = 216822.5706 EELEC = -2801039.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 88540.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526529.8043 EKtot = 532759.2145 EPtot = -2059289.0188 BOND = 22191.6610 ANGLE = 58963.2612 DIHED = 77262.7713 1-4 NB = 25701.5813 1-4 EEL = 340847.7260 VDWAALS = 216866.0766 EELEC = -2801122.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 88541.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526532.0074 EKtot = 533316.3186 EPtot = -2059848.3260 BOND = 21878.0665 ANGLE = 58736.5726 DIHED = 77436.3139 1-4 NB = 25726.2434 1-4 EEL = 341232.3661 VDWAALS = 216996.6539 EELEC = -2801854.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 88542.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526521.8970 EKtot = 532338.2244 EPtot = -2058860.1214 BOND = 22367.4016 ANGLE = 58643.5780 DIHED = 77420.5292 1-4 NB = 25521.6788 1-4 EEL = 341114.8772 VDWAALS = 215846.4081 EELEC = -2799774.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 88543.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526523.7999 EKtot = 533337.8121 EPtot = -2059861.6120 BOND = 22300.0040 ANGLE = 58534.1453 DIHED = 77312.4601 1-4 NB = 25556.9166 1-4 EEL = 340971.8239 VDWAALS = 215637.3552 EELEC = -2800174.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 88544.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526518.7830 EKtot = 532392.8551 EPtot = -2058911.6381 BOND = 21761.9329 ANGLE = 58941.8117 DIHED = 77501.9762 1-4 NB = 25699.1741 1-4 EEL = 341012.0635 VDWAALS = 217451.1700 EELEC = -2801279.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 88545.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526521.1964 EKtot = 533309.2028 EPtot = -2059830.3992 BOND = 22137.1368 ANGLE = 58396.1207 DIHED = 77352.4550 1-4 NB = 25546.4230 1-4 EEL = 341059.5852 VDWAALS = 217720.2645 EELEC = -2802042.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 88546.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526522.1450 EKtot = 532547.7974 EPtot = -2059069.9424 BOND = 22257.5050 ANGLE = 58679.5568 DIHED = 77413.2840 1-4 NB = 25632.0862 1-4 EEL = 341095.3689 VDWAALS = 217240.6836 EELEC = -2801388.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 88547.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526521.6305 EKtot = 533997.3598 EPtot = -2060518.9903 BOND = 22029.6729 ANGLE = 58656.6376 DIHED = 77417.3352 1-4 NB = 25677.8166 1-4 EEL = 341051.2777 VDWAALS = 216511.2411 EELEC = -2801862.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 88548.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526520.4990 EKtot = 532850.1732 EPtot = -2059370.6722 BOND = 22233.1133 ANGLE = 58763.7588 DIHED = 77444.2453 1-4 NB = 25518.3731 1-4 EEL = 340619.2343 VDWAALS = 216721.2708 EELEC = -2800670.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 88549.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526523.3023 EKtot = 532426.9327 EPtot = -2058950.2349 BOND = 21998.5579 ANGLE = 59016.2565 DIHED = 77262.9244 1-4 NB = 25666.7539 1-4 EEL = 340930.0763 VDWAALS = 216253.8677 EELEC = -2800078.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 88550.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526525.8710 EKtot = 532796.9005 EPtot = -2059322.7715 BOND = 22226.1559 ANGLE = 58785.4085 DIHED = 77454.5464 1-4 NB = 25606.2860 1-4 EEL = 340859.5442 VDWAALS = 218107.2617 EELEC = -2802361.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 88551.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526524.1340 EKtot = 533032.0005 EPtot = -2059556.1345 BOND = 21930.4277 ANGLE = 58659.0945 DIHED = 77391.9236 1-4 NB = 25671.0545 1-4 EEL = 341388.5041 VDWAALS = 217247.0765 EELEC = -2801844.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 88552.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526520.7586 EKtot = 533070.1390 EPtot = -2059590.8977 BOND = 22095.2775 ANGLE = 58887.8217 DIHED = 77489.9805 1-4 NB = 25830.7457 1-4 EEL = 340936.0030 VDWAALS = 218151.1927 EELEC = -2802981.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 88553.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526525.3426 EKtot = 533864.1678 EPtot = -2060389.5105 BOND = 22055.6477 ANGLE = 59080.2999 DIHED = 77220.0721 1-4 NB = 25623.0930 1-4 EEL = 341187.1545 VDWAALS = 218650.4848 EELEC = -2804206.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 88554.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526529.6535 EKtot = 533427.6840 EPtot = -2059957.3375 BOND = 22178.8117 ANGLE = 58584.6603 DIHED = 77196.1198 1-4 NB = 25605.2104 1-4 EEL = 341256.3449 VDWAALS = 218412.6003 EELEC = -2803191.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 88555.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526526.3920 EKtot = 533275.0105 EPtot = -2059801.4025 BOND = 22083.9316 ANGLE = 58930.0375 DIHED = 77384.1458 1-4 NB = 25559.3517 1-4 EEL = 341004.5952 VDWAALS = 216548.3603 EELEC = -2801311.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 88556.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526522.5677 EKtot = 532640.3854 EPtot = -2059162.9531 BOND = 22021.5493 ANGLE = 58570.5559 DIHED = 77492.2907 1-4 NB = 25681.7445 1-4 EEL = 341041.1663 VDWAALS = 216702.4377 EELEC = -2800672.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 88557.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526523.7486 EKtot = 533684.8903 EPtot = -2060208.6390 BOND = 22321.6655 ANGLE = 58560.2897 DIHED = 77358.6411 1-4 NB = 25684.0524 1-4 EEL = 341179.9190 VDWAALS = 216742.6493 EELEC = -2802055.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 88558.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526526.1805 EKtot = 532876.3204 EPtot = -2059402.5008 BOND = 22242.0630 ANGLE = 58574.3284 DIHED = 77332.3133 1-4 NB = 25694.3874 1-4 EEL = 341128.8479 VDWAALS = 216112.6693 EELEC = -2800487.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 88559.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526520.8938 EKtot = 533335.2060 EPtot = -2059856.0998 BOND = 22217.7047 ANGLE = 58744.5972 DIHED = 77483.3234 1-4 NB = 25612.0240 1-4 EEL = 341194.9760 VDWAALS = 216662.0448 EELEC = -2801770.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 88560.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526529.9529 EKtot = 534043.1855 EPtot = -2060573.1383 BOND = 21905.5649 ANGLE = 58332.2469 DIHED = 77346.2152 1-4 NB = 25688.8039 1-4 EEL = 341124.8558 VDWAALS = 216543.8978 EELEC = -2801514.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 88561.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526521.6535 EKtot = 533731.0887 EPtot = -2060252.7421 BOND = 21940.8633 ANGLE = 58742.7643 DIHED = 77408.8856 1-4 NB = 25664.1069 1-4 EEL = 341008.9218 VDWAALS = 216868.7172 EELEC = -2801887.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 88562.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526521.7914 EKtot = 533794.1330 EPtot = -2060315.9244 BOND = 22056.4818 ANGLE = 59006.2276 DIHED = 77423.1886 1-4 NB = 25604.7120 1-4 EEL = 340738.2224 VDWAALS = 216831.1697 EELEC = -2801975.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 88563.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526527.7034 EKtot = 534099.9516 EPtot = -2060627.6550 BOND = 21987.9799 ANGLE = 58630.6421 DIHED = 77389.0882 1-4 NB = 25628.0946 1-4 EEL = 341018.0841 VDWAALS = 216660.9087 EELEC = -2801942.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 88564.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526527.0016 EKtot = 532693.6316 EPtot = -2059220.6332 BOND = 22454.5835 ANGLE = 58639.4874 DIHED = 77296.7087 1-4 NB = 25740.9573 1-4 EEL = 341484.3636 VDWAALS = 218326.8296 EELEC = -2803163.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 88565.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526529.0718 EKtot = 533452.4137 EPtot = -2059981.4855 BOND = 22040.4679 ANGLE = 58660.2710 DIHED = 77262.6383 1-4 NB = 25657.0175 1-4 EEL = 341189.0714 VDWAALS = 216568.9447 EELEC = -2801359.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 88566.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526524.9919 EKtot = 533372.1447 EPtot = -2059897.1366 BOND = 22237.5065 ANGLE = 58781.1794 DIHED = 77413.8055 1-4 NB = 25614.7135 1-4 EEL = 341078.2000 VDWAALS = 217371.2162 EELEC = -2802393.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 88567.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526519.6590 EKtot = 532134.6068 EPtot = -2058654.2658 BOND = 22045.2314 ANGLE = 58806.8269 DIHED = 77259.6628 1-4 NB = 25747.3800 1-4 EEL = 341254.1142 VDWAALS = 216533.2296 EELEC = -2800300.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 88568.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526524.9771 EKtot = 533145.4587 EPtot = -2059670.4357 BOND = 22468.0458 ANGLE = 58660.1980 DIHED = 77388.5118 1-4 NB = 25675.1454 1-4 EEL = 341127.1003 VDWAALS = 217712.8109 EELEC = -2802702.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 88569.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526530.3531 EKtot = 533638.0707 EPtot = -2060168.4238 BOND = 22138.6443 ANGLE = 58582.9699 DIHED = 77349.3536 1-4 NB = 25725.5228 1-4 EEL = 341251.8692 VDWAALS = 216950.6692 EELEC = -2802167.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 88570.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526524.6925 EKtot = 533317.4709 EPtot = -2059842.1634 BOND = 22113.3724 ANGLE = 58527.0607 DIHED = 77372.7302 1-4 NB = 25611.7646 1-4 EEL = 341094.9015 VDWAALS = 216333.8520 EELEC = -2800895.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 88571.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526523.0866 EKtot = 532876.8157 EPtot = -2059399.9023 BOND = 22159.6221 ANGLE = 58687.0799 DIHED = 77314.1878 1-4 NB = 25714.5994 1-4 EEL = 340896.4955 VDWAALS = 218062.7073 EELEC = -2802234.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 88572.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526518.3674 EKtot = 532464.5161 EPtot = -2058982.8835 BOND = 22063.0861 ANGLE = 58548.8443 DIHED = 77507.1855 1-4 NB = 25790.4476 1-4 EEL = 341447.2788 VDWAALS = 216491.7258 EELEC = -2800831.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 88573.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526524.3816 EKtot = 533437.8452 EPtot = -2059962.2268 BOND = 22007.9644 ANGLE = 58811.0319 DIHED = 77525.5693 1-4 NB = 25674.0943 1-4 EEL = 341163.3441 VDWAALS = 217627.2669 EELEC = -2802771.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 88574.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526519.3525 EKtot = 532834.8285 EPtot = -2059354.1810 BOND = 22113.8131 ANGLE = 58893.6124 DIHED = 77491.8997 1-4 NB = 25505.0368 1-4 EEL = 340886.6159 VDWAALS = 218538.7603 EELEC = -2802783.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 88575.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526527.4586 EKtot = 533477.1918 EPtot = -2060004.6504 BOND = 21881.4020 ANGLE = 58923.5452 DIHED = 77346.5201 1-4 NB = 25535.8240 1-4 EEL = 341087.0130 VDWAALS = 217382.8817 EELEC = -2802161.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 88576.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526524.0400 EKtot = 532503.9335 EPtot = -2059027.9735 BOND = 22013.2092 ANGLE = 58837.4291 DIHED = 77352.7785 1-4 NB = 25586.2287 1-4 EEL = 340975.0595 VDWAALS = 216724.0467 EELEC = -2800516.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 88577.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526528.2679 EKtot = 533614.3806 EPtot = -2060142.6484 BOND = 21917.4542 ANGLE = 58588.9826 DIHED = 77456.5552 1-4 NB = 25656.4998 1-4 EEL = 340892.4886 VDWAALS = 218365.1747 EELEC = -2803019.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 88578.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526521.4669 EKtot = 532847.1656 EPtot = -2059368.6324 BOND = 22199.5409 ANGLE = 58589.4465 DIHED = 77249.6424 1-4 NB = 25609.2618 1-4 EEL = 341154.6592 VDWAALS = 217702.2361 EELEC = -2801873.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 88579.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526533.1787 EKtot = 533977.0835 EPtot = -2060510.2621 BOND = 22088.8609 ANGLE = 58383.8524 DIHED = 77402.0577 1-4 NB = 25625.9258 1-4 EEL = 341102.4646 VDWAALS = 217004.7469 EELEC = -2802118.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 88580.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526525.4752 EKtot = 533444.8536 EPtot = -2059970.3288 BOND = 22366.2318 ANGLE = 58662.9067 DIHED = 77254.3206 1-4 NB = 25804.2131 1-4 EEL = 341042.3308 VDWAALS = 215880.7206 EELEC = -2800981.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 88581.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526526.8451 EKtot = 532884.4614 EPtot = -2059411.3066 BOND = 22329.8863 ANGLE = 58723.3719 DIHED = 77257.0631 1-4 NB = 25604.3436 1-4 EEL = 341066.0863 VDWAALS = 217416.9592 EELEC = -2801809.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 88582.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526526.2580 EKtot = 533113.7274 EPtot = -2059639.9853 BOND = 22027.2661 ANGLE = 58675.4312 DIHED = 77371.2444 1-4 NB = 25602.5288 1-4 EEL = 340876.2818 VDWAALS = 215728.4427 EELEC = -2799921.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 88583.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526528.4125 EKtot = 533413.1495 EPtot = -2059941.5620 BOND = 22273.0596 ANGLE = 58526.2867 DIHED = 77549.9376 1-4 NB = 25628.6349 1-4 EEL = 340992.6768 VDWAALS = 215875.5940 EELEC = -2800787.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 88584.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526526.2908 EKtot = 533205.9676 EPtot = -2059732.2584 BOND = 22127.2782 ANGLE = 58770.4451 DIHED = 77377.8615 1-4 NB = 25511.0010 1-4 EEL = 340813.5635 VDWAALS = 215968.3055 EELEC = -2800300.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 88585.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526527.1681 EKtot = 532567.3609 EPtot = -2059094.5290 BOND = 22080.3657 ANGLE = 58562.4644 DIHED = 77390.0504 1-4 NB = 25694.6650 1-4 EEL = 341042.0384 VDWAALS = 216931.1435 EELEC = -2800795.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 88586.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526532.9197 EKtot = 533399.7344 EPtot = -2059932.6541 BOND = 21963.7491 ANGLE = 58519.7829 DIHED = 77477.6135 1-4 NB = 25686.9686 1-4 EEL = 340777.3444 VDWAALS = 217291.4545 EELEC = -2801649.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 88587.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526531.5274 EKtot = 533363.9105 EPtot = -2059895.4378 BOND = 22213.1695 ANGLE = 58516.4797 DIHED = 77456.0844 1-4 NB = 25591.9825 1-4 EEL = 340691.0216 VDWAALS = 217188.7219 EELEC = -2801552.8975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 88588.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526527.9846 EKtot = 533259.4279 EPtot = -2059787.4125 BOND = 21939.7100 ANGLE = 58425.4077 DIHED = 77314.6314 1-4 NB = 25652.6127 1-4 EEL = 340909.5269 VDWAALS = 217125.3867 EELEC = -2801154.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 88589.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526530.3821 EKtot = 533478.8062 EPtot = -2060009.1883 BOND = 22038.1979 ANGLE = 58482.8761 DIHED = 77366.5865 1-4 NB = 25721.0269 1-4 EEL = 341177.3528 VDWAALS = 218132.9957 EELEC = -2802928.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 88590.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526535.8427 EKtot = 533252.4854 EPtot = -2059788.3281 BOND = 21903.4621 ANGLE = 58630.5622 DIHED = 77255.1078 1-4 NB = 25772.6902 1-4 EEL = 341082.4274 VDWAALS = 217331.3894 EELEC = -2801763.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 88591.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526523.6440 EKtot = 533499.3176 EPtot = -2060022.9616 BOND = 22201.7656 ANGLE = 58654.7796 DIHED = 77395.6422 1-4 NB = 25663.6382 1-4 EEL = 340778.9149 VDWAALS = 218517.5793 EELEC = -2803235.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 88592.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526523.1802 EKtot = 533086.2555 EPtot = -2059609.4357 BOND = 22103.2600 ANGLE = 58714.6783 DIHED = 77348.6216 1-4 NB = 25693.3422 1-4 EEL = 341039.6234 VDWAALS = 215572.5994 EELEC = -2800081.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 88593.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526521.8703 EKtot = 532987.4777 EPtot = -2059509.3480 BOND = 21961.2747 ANGLE = 58826.3439 DIHED = 77568.5544 1-4 NB = 25704.4085 1-4 EEL = 340935.8534 VDWAALS = 216951.8305 EELEC = -2801457.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 88594.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526528.1708 EKtot = 533476.5674 EPtot = -2060004.7383 BOND = 22369.2374 ANGLE = 58390.1982 DIHED = 77447.1628 1-4 NB = 25526.7360 1-4 EEL = 340973.1995 VDWAALS = 217174.4839 EELEC = -2801885.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 88595.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526524.4762 EKtot = 533059.4413 EPtot = -2059583.9175 BOND = 22005.1209 ANGLE = 58674.6091 DIHED = 77365.3274 1-4 NB = 25575.8063 1-4 EEL = 340862.3213 VDWAALS = 216727.0484 EELEC = -2800794.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 88596.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526527.5200 EKtot = 533247.2987 EPtot = -2059774.8187 BOND = 22116.6341 ANGLE = 58777.7717 DIHED = 77503.9339 1-4 NB = 25501.5962 1-4 EEL = 340802.5870 VDWAALS = 217987.5796 EELEC = -2802464.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 88597.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526526.0335 EKtot = 532929.2514 EPtot = -2059455.2849 BOND = 22308.1364 ANGLE = 58631.2867 DIHED = 77359.5575 1-4 NB = 25612.7439 1-4 EEL = 340967.0193 VDWAALS = 216369.1734 EELEC = -2800703.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 88598.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526529.4097 EKtot = 533739.5017 EPtot = -2060268.9114 BOND = 22116.2783 ANGLE = 58492.8602 DIHED = 77260.9467 1-4 NB = 25712.8439 1-4 EEL = 340795.6760 VDWAALS = 216974.5326 EELEC = -2801622.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 88599.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526529.5724 EKtot = 533047.1354 EPtot = -2059576.7079 BOND = 21972.5666 ANGLE = 58505.9712 DIHED = 77338.3969 1-4 NB = 25655.2272 1-4 EEL = 340944.2174 VDWAALS = 216235.4226 EELEC = -2800228.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 88600.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526523.1342 EKtot = 532081.0157 EPtot = -2058604.1499 BOND = 22074.3809 ANGLE = 58901.9456 DIHED = 77457.8019 1-4 NB = 25514.6468 1-4 EEL = 340847.4855 VDWAALS = 216567.4030 EELEC = -2799967.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 88600.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526532.6943 EKtot = 533125.1278 EPtot = -2059657.8221 BOND = 22091.1871 ANGLE = 58619.4257 DIHED = 77342.9884 1-4 NB = 25655.7926 1-4 EEL = 341041.2944 VDWAALS = 217112.2328 EELEC = -2801520.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 88600.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 6.0051 EKtot = 479.5367 EPtot = 480.5034 BOND = 131.6203 ANGLE = 191.2629 DIHED = 99.6750 1-4 NB = 75.3911 1-4 EEL = 172.3826 VDWAALS = 725.9646 EELEC = 907.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 6.0871 Ewald error estimate: 0.2055E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11776.37 25.66 | Nonbond 32028.58 69.79 | Bond 11.89 0.03 | Angle 96.64 0.21 | Dihedral 384.63 0.84 | Shake 811.04 1.77 | RunMD 784.60 1.71 | Other 0.63 0.00 | ------------------------------ | Total 45894.38 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4372.01 9.53 | Build List 1483.73 3.23 | --------------------------------- | Total 5855.74 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16439.89 35.82 | Exclude Masked 452.73 0.99 | Other 1488.52 3.24 | --------------------------------- | Total 18381.14 40.05 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 519.51 1.13 | Grid Charges 544.51 1.19 | Scalar Sum 1976.73 4.31 | Gradient Sum 816.93 1.78 | FFT 3698.40 8.06 | --------------------------------- | Total 7556.07 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.32 0.48 | Image Reassign 15.15 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.24 0.51 | Master Setup CPU time: 5.91 seconds | Master NonSetup CPU time: 47806.25 seconds | Master Total CPU time: 47812.16 seconds 13.28 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47947 seconds | Master Total wall time: 47953 seconds 13.32 hours