------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/05/2008 at 17:22:25 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_prod41.out | INPCRD: 116_1XCK_apo_prod40.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_prod41.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_prod41.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | 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 = 19675.000 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 25909359 | Nonbonded Pairs Initial Allocation: 1935252 | Running AMBER/MPI version on 300 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 = 0.9007E-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) = 19676.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712425.2774 EKtot = 462778.6173 EPtot = -2175203.8947 BOND = 19497.7368 ANGLE = 51984.5681 DIHED = 75544.7663 1-4 NB = 24986.8240 1-4 EEL = 341196.6956 VDWAALS = 240911.5512 EELEC = -2929326.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 19677.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712425.3290 EKtot = 462372.8064 EPtot = -2174798.1355 BOND = 19737.8584 ANGLE = 51648.8282 DIHED = 75639.5353 1-4 NB = 25063.1803 1-4 EEL = 341158.8997 VDWAALS = 239410.6545 EELEC = -2927457.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 19678.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712423.6303 EKtot = 462691.3098 EPtot = -2175114.9400 BOND = 19606.3918 ANGLE = 51949.2477 DIHED = 75778.1455 1-4 NB = 24997.0541 1-4 EEL = 341280.5809 VDWAALS = 240949.9053 EELEC = -2929676.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 19679.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712427.8304 EKtot = 462440.8535 EPtot = -2174868.6839 BOND = 19400.7214 ANGLE = 51706.3617 DIHED = 75864.2901 1-4 NB = 25052.1083 1-4 EEL = 341228.6958 VDWAALS = 239608.9553 EELEC = -2927729.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 19680.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712424.9811 EKtot = 462663.8407 EPtot = -2175088.8218 BOND = 19557.3108 ANGLE = 52021.2446 DIHED = 75763.6199 1-4 NB = 25142.2277 1-4 EEL = 341110.7571 VDWAALS = 240231.8821 EELEC = -2928915.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 19681.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712425.6465 EKtot = 462396.1504 EPtot = -2174821.7969 BOND = 19733.7963 ANGLE = 51883.1801 DIHED = 75775.0079 1-4 NB = 24980.4776 1-4 EEL = 341082.9395 VDWAALS = 239522.3398 EELEC = -2927799.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 19682.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712429.1550 EKtot = 463128.0247 EPtot = -2175557.1797 BOND = 19614.8340 ANGLE = 51811.1417 DIHED = 75729.1583 1-4 NB = 24890.1725 1-4 EEL = 341195.3445 VDWAALS = 239604.8767 EELEC = -2928402.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 19683.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712427.2111 EKtot = 462709.7860 EPtot = -2175136.9970 BOND = 19509.8706 ANGLE = 52026.9989 DIHED = 75770.4062 1-4 NB = 25114.2421 1-4 EEL = 341239.4686 VDWAALS = 240811.4340 EELEC = -2929609.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 19684.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712427.2282 EKtot = 462970.7488 EPtot = -2175397.9770 BOND = 19410.3824 ANGLE = 52296.9800 DIHED = 75662.7236 1-4 NB = 25116.5596 1-4 EEL = 341252.3160 VDWAALS = 239102.6477 EELEC = -2928239.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 19685.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712432.1969 EKtot = 462540.2115 EPtot = -2174972.4084 BOND = 19424.3640 ANGLE = 51922.5987 DIHED = 75893.7796 1-4 NB = 25139.2200 1-4 EEL = 341498.0663 VDWAALS = 240326.3847 EELEC = -2929176.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 19686.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712430.3033 EKtot = 462895.1966 EPtot = -2175325.4999 BOND = 19447.7773 ANGLE = 51916.0022 DIHED = 75722.3157 1-4 NB = 25112.6427 1-4 EEL = 341281.2991 VDWAALS = 239810.2530 EELEC = -2928615.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 19687.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712426.9518 EKtot = 462372.5364 EPtot = -2174799.4882 BOND = 19650.1011 ANGLE = 51914.8952 DIHED = 75940.2058 1-4 NB = 24984.6882 1-4 EEL = 341139.7784 VDWAALS = 240788.5036 EELEC = -2929217.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 19688.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712431.2648 EKtot = 462374.4257 EPtot = -2174805.6904 BOND = 19513.4488 ANGLE = 52252.9780 DIHED = 75538.5945 1-4 NB = 25091.9700 1-4 EEL = 341177.9575 VDWAALS = 241065.6613 EELEC = -2929446.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 19689.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712425.6741 EKtot = 462571.0634 EPtot = -2174996.7376 BOND = 19455.4974 ANGLE = 51952.3623 DIHED = 75531.2390 1-4 NB = 25028.2311 1-4 EEL = 341081.3173 VDWAALS = 240197.8895 EELEC = -2928243.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 19690.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712426.1193 EKtot = 463133.3687 EPtot = -2175559.4880 BOND = 19565.7579 ANGLE = 51918.0829 DIHED = 75792.7051 1-4 NB = 25056.9965 1-4 EEL = 341073.5873 VDWAALS = 239766.4963 EELEC = -2928733.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 19691.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712427.0344 EKtot = 462605.9671 EPtot = -2175033.0015 BOND = 19509.1522 ANGLE = 51790.3412 DIHED = 75557.7887 1-4 NB = 25131.0173 1-4 EEL = 341072.8352 VDWAALS = 241427.1831 EELEC = -2929521.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 19692.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712424.4715 EKtot = 462744.3203 EPtot = -2175168.7919 BOND = 19652.3637 ANGLE = 51953.9523 DIHED = 75553.0919 1-4 NB = 25056.3672 1-4 EEL = 341014.3813 VDWAALS = 240213.2792 EELEC = -2928612.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 19693.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712433.8276 EKtot = 462868.1737 EPtot = -2175302.0013 BOND = 19627.3807 ANGLE = 52026.2927 DIHED = 75866.4157 1-4 NB = 24972.1443 1-4 EEL = 341132.4410 VDWAALS = 239318.9680 EELEC = -2928245.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 19694.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712420.7176 EKtot = 462624.7681 EPtot = -2175045.4857 BOND = 19793.4160 ANGLE = 51936.9253 DIHED = 75694.3807 1-4 NB = 25023.2297 1-4 EEL = 341295.8238 VDWAALS = 240220.3339 EELEC = -2929009.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 19695.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712427.3150 EKtot = 463073.5944 EPtot = -2175500.9093 BOND = 19662.0407 ANGLE = 51967.9937 DIHED = 75769.9852 1-4 NB = 25087.3184 1-4 EEL = 340921.0794 VDWAALS = 239905.4728 EELEC = -2928814.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 19696.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712427.2238 EKtot = 462596.7377 EPtot = -2175023.9614 BOND = 19524.1283 ANGLE = 51860.8293 DIHED = 75690.6032 1-4 NB = 25145.4561 1-4 EEL = 341188.4614 VDWAALS = 240090.2796 EELEC = -2928523.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 19697.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712426.0685 EKtot = 462517.5362 EPtot = -2174943.6047 BOND = 19731.4521 ANGLE = 52026.0937 DIHED = 75560.6783 1-4 NB = 24903.4850 1-4 EEL = 340965.4496 VDWAALS = 239183.0331 EELEC = -2927313.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 19698.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712430.6554 EKtot = 462879.7072 EPtot = -2175310.3627 BOND = 19573.1334 ANGLE = 52038.2764 DIHED = 75626.4282 1-4 NB = 25048.9197 1-4 EEL = 341170.4101 VDWAALS = 240177.7485 EELEC = -2928945.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 19699.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712428.5276 EKtot = 462958.4326 EPtot = -2175386.9602 BOND = 19766.0932 ANGLE = 51968.4212 DIHED = 75728.4664 1-4 NB = 24963.4614 1-4 EEL = 340990.7340 VDWAALS = 239272.4960 EELEC = -2928076.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 19700.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712429.5038 EKtot = 463162.4460 EPtot = -2175591.9497 BOND = 19708.2607 ANGLE = 51816.9622 DIHED = 75740.4986 1-4 NB = 25075.2163 1-4 EEL = 340995.8335 VDWAALS = 239807.5549 EELEC = -2928736.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 19701.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712421.7744 EKtot = 462176.8390 EPtot = -2174598.6134 BOND = 19726.0256 ANGLE = 52038.7696 DIHED = 75601.7540 1-4 NB = 25046.7729 1-4 EEL = 340856.7317 VDWAALS = 240333.8210 EELEC = -2928202.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 19702.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712421.5572 EKtot = 462085.2144 EPtot = -2174506.7716 BOND = 19603.4577 ANGLE = 52161.6739 DIHED = 75678.3302 1-4 NB = 24991.2797 1-4 EEL = 341142.6843 VDWAALS = 239620.1277 EELEC = -2927704.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 19703.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -1712428.2240 EKtot = 461702.2781 EPtot = -2174130.5021 BOND = 19392.7086 ANGLE = 51883.9640 DIHED = 75641.6188 1-4 NB = 25116.9770 1-4 EEL = 340993.1056 VDWAALS = 239899.2661 EELEC = -2927058.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 19704.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712423.8340 EKtot = 462869.1642 EPtot = -2175292.9982 BOND = 19323.9750 ANGLE = 51799.5500 DIHED = 75748.9232 1-4 NB = 25015.4375 1-4 EEL = 341346.4953 VDWAALS = 239576.9832 EELEC = -2928104.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 19705.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712428.5733 EKtot = 462839.3114 EPtot = -2175267.8847 BOND = 19493.3996 ANGLE = 51917.3995 DIHED = 75858.8590 1-4 NB = 25004.0719 1-4 EEL = 341347.5659 VDWAALS = 239568.9353 EELEC = -2928458.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 19706.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712427.2228 EKtot = 462451.5406 EPtot = -2174878.7634 BOND = 19502.4410 ANGLE = 51935.6148 DIHED = 75783.1754 1-4 NB = 24996.3559 1-4 EEL = 341297.4822 VDWAALS = 239948.3150 EELEC = -2928342.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 19707.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712427.8882 EKtot = 462349.6047 EPtot = -2174777.4930 BOND = 19422.7105 ANGLE = 51686.9699 DIHED = 75868.6490 1-4 NB = 25026.5218 1-4 EEL = 341301.4452 VDWAALS = 240604.0898 EELEC = -2928687.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 19708.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712427.6280 EKtot = 462626.0874 EPtot = -2175053.7154 BOND = 19723.6503 ANGLE = 51769.7674 DIHED = 75669.0206 1-4 NB = 25040.9709 1-4 EEL = 341078.1456 VDWAALS = 239094.9537 EELEC = -2927430.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 19709.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -1712427.4112 EKtot = 463764.4704 EPtot = -2176191.8816 BOND = 19380.4663 ANGLE = 51844.5444 DIHED = 75706.9053 1-4 NB = 25088.1223 1-4 EEL = 341157.7657 VDWAALS = 241716.7112 EELEC = -2931086.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 19710.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712430.8908 EKtot = 462897.6370 EPtot = -2175328.5278 BOND = 19412.2378 ANGLE = 52050.8657 DIHED = 75536.6169 1-4 NB = 25058.6364 1-4 EEL = 340632.8613 VDWAALS = 240263.3584 EELEC = -2928283.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 19711.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712426.2181 EKtot = 463204.4615 EPtot = -2175630.6796 BOND = 19494.7772 ANGLE = 51792.3402 DIHED = 75621.0049 1-4 NB = 25207.5517 1-4 EEL = 341391.5561 VDWAALS = 240003.1567 EELEC = -2929141.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 19712.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712421.8095 EKtot = 462359.7033 EPtot = -2174781.5128 BOND = 19720.2131 ANGLE = 51810.0862 DIHED = 75657.6346 1-4 NB = 25105.9238 1-4 EEL = 341130.3551 VDWAALS = 239880.2807 EELEC = -2928086.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 19713.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -1712428.2300 EKtot = 461736.8186 EPtot = -2174165.0486 BOND = 19629.6055 ANGLE = 51842.9923 DIHED = 75768.9400 1-4 NB = 25031.5588 1-4 EEL = 341202.8758 VDWAALS = 241201.3511 EELEC = -2928842.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 19714.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -1712430.0283 EKtot = 462166.1668 EPtot = -2174596.1951 BOND = 19421.4918 ANGLE = 51872.9693 DIHED = 75729.9622 1-4 NB = 25194.6232 1-4 EEL = 341154.5925 VDWAALS = 238484.4056 EELEC = -2926454.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 19715.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712433.6411 EKtot = 462804.8173 EPtot = -2175238.4584 BOND = 19547.3557 ANGLE = 51894.7985 DIHED = 75476.8936 1-4 NB = 25023.5467 1-4 EEL = 341291.0595 VDWAALS = 241271.1900 EELEC = -2929743.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 19716.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712425.0448 EKtot = 462999.2675 EPtot = -2175424.3123 BOND = 19619.8285 ANGLE = 52137.1370 DIHED = 75848.4282 1-4 NB = 24966.0453 1-4 EEL = 340953.6935 VDWAALS = 240385.4158 EELEC = -2929334.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 19717.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712425.5864 EKtot = 462811.9433 EPtot = -2175237.5297 BOND = 19757.6891 ANGLE = 52082.9336 DIHED = 75616.9996 1-4 NB = 24894.7594 1-4 EEL = 341033.5531 VDWAALS = 239811.6224 EELEC = -2928435.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 19718.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712425.0188 EKtot = 462920.3927 EPtot = -2175345.4114 BOND = 19644.1111 ANGLE = 52069.6380 DIHED = 75563.6736 1-4 NB = 25061.0263 1-4 EEL = 340874.1477 VDWAALS = 241226.5031 EELEC = -2929784.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 19719.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712421.4711 EKtot = 462275.4338 EPtot = -2174696.9048 BOND = 19704.1044 ANGLE = 51901.8203 DIHED = 75630.3653 1-4 NB = 25041.3164 1-4 EEL = 341235.7616 VDWAALS = 240039.7313 EELEC = -2928250.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 19720.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712422.2847 EKtot = 462220.8084 EPtot = -2174643.0932 BOND = 19561.7586 ANGLE = 52058.5736 DIHED = 75636.5454 1-4 NB = 25053.0358 1-4 EEL = 341273.7408 VDWAALS = 240284.7740 EELEC = -2928511.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 19721.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712428.4510 EKtot = 463049.5264 EPtot = -2175477.9773 BOND = 19665.3938 ANGLE = 51487.8684 DIHED = 75638.0933 1-4 NB = 25066.8249 1-4 EEL = 341330.3270 VDWAALS = 239159.6413 EELEC = -2927826.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 19722.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712426.4976 EKtot = 462502.8369 EPtot = -2174929.3345 BOND = 19643.8336 ANGLE = 51820.6368 DIHED = 75578.7039 1-4 NB = 24996.5343 1-4 EEL = 341213.3704 VDWAALS = 239548.5643 EELEC = -2927730.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 19723.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712432.6313 EKtot = 462739.7176 EPtot = -2175172.3489 BOND = 19605.9399 ANGLE = 51848.8736 DIHED = 75537.3987 1-4 NB = 25020.2036 1-4 EEL = 341309.2863 VDWAALS = 240105.2712 EELEC = -2928599.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 19724.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712430.4023 EKtot = 462613.9814 EPtot = -2175044.3836 BOND = 19512.2915 ANGLE = 51722.7185 DIHED = 75548.8777 1-4 NB = 25174.9337 1-4 EEL = 341012.5296 VDWAALS = 239588.9466 EELEC = -2927604.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 19725.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712431.6305 EKtot = 462775.3158 EPtot = -2175206.9463 BOND = 19524.8714 ANGLE = 51875.6800 DIHED = 75824.6079 1-4 NB = 24976.6297 1-4 EEL = 341034.3596 VDWAALS = 239947.0389 EELEC = -2928390.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 19726.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712426.8270 EKtot = 462782.8131 EPtot = -2175209.6401 BOND = 19500.8323 ANGLE = 51712.6024 DIHED = 75802.0392 1-4 NB = 25093.6361 1-4 EEL = 341352.5186 VDWAALS = 240728.5901 EELEC = -2929399.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 19727.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -1712425.7759 EKtot = 463512.0312 EPtot = -2175937.8070 BOND = 19586.6769 ANGLE = 51782.9391 DIHED = 75698.4256 1-4 NB = 24931.8610 1-4 EEL = 341245.2316 VDWAALS = 241193.4402 EELEC = -2930376.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 19728.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712425.6663 EKtot = 462928.6814 EPtot = -2175354.3477 BOND = 19587.9120 ANGLE = 51858.4012 DIHED = 75636.8020 1-4 NB = 25025.1343 1-4 EEL = 341188.3750 VDWAALS = 240838.0660 EELEC = -2929489.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 19729.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712428.2728 EKtot = 462553.5608 EPtot = -2174981.8337 BOND = 19801.4376 ANGLE = 51754.6730 DIHED = 75674.0387 1-4 NB = 24879.9296 1-4 EEL = 341175.7443 VDWAALS = 240316.9590 EELEC = -2928584.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 19730.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712421.2709 EKtot = 461749.8679 EPtot = -2174171.1388 BOND = 19518.5535 ANGLE = 52000.3005 DIHED = 75616.8363 1-4 NB = 25118.3261 1-4 EEL = 341276.3579 VDWAALS = 240640.2846 EELEC = -2928341.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 19731.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712424.6558 EKtot = 462226.3091 EPtot = -2174650.9649 BOND = 19489.9024 ANGLE = 51918.5494 DIHED = 75730.5015 1-4 NB = 25075.2094 1-4 EEL = 341339.4439 VDWAALS = 240166.7734 EELEC = -2928371.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 19732.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -1712424.9893 EKtot = 463441.5716 EPtot = -2175866.5610 BOND = 19450.1127 ANGLE = 51783.7467 DIHED = 75627.5393 1-4 NB = 25121.0276 1-4 EEL = 341419.5567 VDWAALS = 240826.3397 EELEC = -2930094.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 19733.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712424.2278 EKtot = 462221.6458 EPtot = -2174645.8736 BOND = 19541.8138 ANGLE = 51793.7689 DIHED = 75739.9676 1-4 NB = 25013.9653 1-4 EEL = 341481.6310 VDWAALS = 240350.3806 EELEC = -2928567.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 19734.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712428.2308 EKtot = 462628.7499 EPtot = -2175056.9807 BOND = 19476.0875 ANGLE = 51777.9845 DIHED = 75557.9048 1-4 NB = 25143.1073 1-4 EEL = 341208.1264 VDWAALS = 239732.7350 EELEC = -2927952.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 19735.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712427.6224 EKtot = 462255.5887 EPtot = -2174683.2111 BOND = 19666.0976 ANGLE = 51929.2230 DIHED = 75783.2037 1-4 NB = 24978.7999 1-4 EEL = 341159.7356 VDWAALS = 238230.6796 EELEC = -2926430.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 19736.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712424.6538 EKtot = 462598.0906 EPtot = -2175022.7444 BOND = 19499.6017 ANGLE = 52030.8996 DIHED = 75654.2302 1-4 NB = 25072.9584 1-4 EEL = 341104.3428 VDWAALS = 240378.9884 EELEC = -2928763.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 19737.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712425.8916 EKtot = 463144.7111 EPtot = -2175570.6026 BOND = 19462.7812 ANGLE = 51735.4638 DIHED = 75636.6105 1-4 NB = 24970.4428 1-4 EEL = 341091.2701 VDWAALS = 239993.4415 EELEC = -2928460.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 19738.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712431.0781 EKtot = 463133.0997 EPtot = -2175564.1778 BOND = 19540.1459 ANGLE = 51801.6701 DIHED = 75601.2879 1-4 NB = 25045.1420 1-4 EEL = 341229.4279 VDWAALS = 240575.3031 EELEC = -2929357.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 19739.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712426.6222 EKtot = 462775.7426 EPtot = -2175202.3647 BOND = 19544.7864 ANGLE = 51694.1520 DIHED = 75732.0163 1-4 NB = 25097.9142 1-4 EEL = 340955.8051 VDWAALS = 240595.8493 EELEC = -2928822.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 19740.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712423.5781 EKtot = 462865.2695 EPtot = -2175288.8476 BOND = 19654.6572 ANGLE = 51699.7866 DIHED = 75614.1903 1-4 NB = 25057.5837 1-4 EEL = 341182.7905 VDWAALS = 239376.9184 EELEC = -2927874.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 19741.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712425.5401 EKtot = 462878.9714 EPtot = -2175304.5115 BOND = 19480.1687 ANGLE = 51821.6600 DIHED = 75647.7118 1-4 NB = 24954.2560 1-4 EEL = 341260.8920 VDWAALS = 239092.9954 EELEC = -2927562.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 19742.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712420.3199 EKtot = 462774.1510 EPtot = -2175194.4709 BOND = 19276.7986 ANGLE = 51733.1606 DIHED = 75818.7760 1-4 NB = 25112.8168 1-4 EEL = 341599.4489 VDWAALS = 240339.2937 EELEC = -2929074.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 19743.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712427.7697 EKtot = 462801.6314 EPtot = -2175229.4011 BOND = 19434.5713 ANGLE = 51665.7792 DIHED = 75702.0045 1-4 NB = 25080.1517 1-4 EEL = 341301.7776 VDWAALS = 240068.1346 EELEC = -2928481.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 19744.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712426.3396 EKtot = 463137.0767 EPtot = -2175563.4164 BOND = 19654.7067 ANGLE = 51685.6483 DIHED = 75745.3925 1-4 NB = 24933.3389 1-4 EEL = 341087.4839 VDWAALS = 240048.2802 EELEC = -2928718.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 19745.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712426.5491 EKtot = 462860.0685 EPtot = -2175286.6176 BOND = 19501.2103 ANGLE = 51893.8067 DIHED = 75608.0666 1-4 NB = 25050.5843 1-4 EEL = 341445.8381 VDWAALS = 239699.9960 EELEC = -2928486.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 19746.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712424.3500 EKtot = 463026.3792 EPtot = -2175450.7291 BOND = 19567.2316 ANGLE = 51968.5649 DIHED = 75698.5538 1-4 NB = 25054.2157 1-4 EEL = 341078.6891 VDWAALS = 240133.7759 EELEC = -2928951.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 19747.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712428.8399 EKtot = 462368.7862 EPtot = -2174797.6261 BOND = 19574.0005 ANGLE = 51681.3548 DIHED = 75708.2158 1-4 NB = 25103.0910 1-4 EEL = 341258.5290 VDWAALS = 239517.6186 EELEC = -2927640.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 19748.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712421.6529 EKtot = 462577.4707 EPtot = -2174999.1236 BOND = 19475.8776 ANGLE = 51940.2943 DIHED = 75740.6679 1-4 NB = 25033.1296 1-4 EEL = 341291.5885 VDWAALS = 238186.5620 EELEC = -2926667.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 19749.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712423.9662 EKtot = 462737.1930 EPtot = -2175161.1592 BOND = 19467.8096 ANGLE = 52052.1782 DIHED = 75821.0777 1-4 NB = 24950.5223 1-4 EEL = 341235.5946 VDWAALS = 239619.5835 EELEC = -2928307.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 19750.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712427.2258 EKtot = 462820.8121 EPtot = -2175248.0378 BOND = 19420.0724 ANGLE = 52078.4267 DIHED = 75554.2932 1-4 NB = 25067.7819 1-4 EEL = 341148.3627 VDWAALS = 239372.1564 EELEC = -2927889.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 19751.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712420.4846 EKtot = 462600.9098 EPtot = -2175021.3944 BOND = 19600.5313 ANGLE = 51895.7311 DIHED = 75675.8380 1-4 NB = 24919.3146 1-4 EEL = 341425.2628 VDWAALS = 239834.2631 EELEC = -2928372.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 19752.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712428.0522 EKtot = 462521.4453 EPtot = -2174949.4975 BOND = 19738.8939 ANGLE = 51727.6520 DIHED = 75693.4730 1-4 NB = 25018.9355 1-4 EEL = 341175.7380 VDWAALS = 239168.1105 EELEC = -2927472.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 19753.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712428.8180 EKtot = 462656.8540 EPtot = -2175085.6720 BOND = 19581.3829 ANGLE = 52075.0096 DIHED = 75715.1706 1-4 NB = 24989.5216 1-4 EEL = 341030.1225 VDWAALS = 239828.7855 EELEC = -2928305.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 19754.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712426.1698 EKtot = 462357.2317 EPtot = -2174783.4015 BOND = 19620.9095 ANGLE = 52155.3694 DIHED = 75606.8293 1-4 NB = 24952.5220 1-4 EEL = 341211.8382 VDWAALS = 238890.5154 EELEC = -2927221.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 19755.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712426.8711 EKtot = 462914.5333 EPtot = -2175341.4044 BOND = 19699.4102 ANGLE = 51900.3525 DIHED = 75846.6232 1-4 NB = 24964.2949 1-4 EEL = 341026.6817 VDWAALS = 240110.3083 EELEC = -2928889.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 19756.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712421.6538 EKtot = 461989.0210 EPtot = -2174410.6747 BOND = 19530.7138 ANGLE = 51814.3577 DIHED = 75671.6451 1-4 NB = 25051.6162 1-4 EEL = 341090.8134 VDWAALS = 239804.6667 EELEC = -2927374.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 19757.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712428.6858 EKtot = 463384.6288 EPtot = -2175813.3146 BOND = 19485.9283 ANGLE = 51886.5241 DIHED = 75732.1738 1-4 NB = 25076.6650 1-4 EEL = 341363.4568 VDWAALS = 240760.8221 EELEC = -2930118.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 19758.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712425.9827 EKtot = 462393.3327 EPtot = -2174819.3154 BOND = 19666.8667 ANGLE = 51857.0666 DIHED = 75569.3991 1-4 NB = 24997.3099 1-4 EEL = 341125.7365 VDWAALS = 240340.2839 EELEC = -2928375.9780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 19759.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712423.5286 EKtot = 462807.3710 EPtot = -2175230.8995 BOND = 19514.1267 ANGLE = 51924.9638 DIHED = 75611.9842 1-4 NB = 25087.7162 1-4 EEL = 341370.6155 VDWAALS = 239831.1773 EELEC = -2928571.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 19760.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712415.3108 EKtot = 462777.9029 EPtot = -2175193.2137 BOND = 19467.2645 ANGLE = 52127.1678 DIHED = 75726.3736 1-4 NB = 24948.3047 1-4 EEL = 341059.3663 VDWAALS = 239728.3034 EELEC = -2928249.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 19761.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712426.4531 EKtot = 462587.4868 EPtot = -2175013.9399 BOND = 19501.6238 ANGLE = 51881.1644 DIHED = 75510.6634 1-4 NB = 25003.4291 1-4 EEL = 341147.9386 VDWAALS = 240921.7322 EELEC = -2928980.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 19762.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712420.6037 EKtot = 462271.3757 EPtot = -2174691.9794 BOND = 19655.3753 ANGLE = 51994.6433 DIHED = 75530.9697 1-4 NB = 25022.7781 1-4 EEL = 341179.1344 VDWAALS = 240168.2786 EELEC = -2928243.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 19763.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712426.9345 EKtot = 462582.1344 EPtot = -2175009.0689 BOND = 19279.7181 ANGLE = 51786.5047 DIHED = 75456.8309 1-4 NB = 25136.2797 1-4 EEL = 341155.0170 VDWAALS = 239646.6384 EELEC = -2927470.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 19764.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712425.9952 EKtot = 462344.0786 EPtot = -2174770.0738 BOND = 19753.1689 ANGLE = 51556.4450 DIHED = 75580.3376 1-4 NB = 25015.4741 1-4 EEL = 341242.1067 VDWAALS = 239990.9094 EELEC = -2927908.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 19765.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712424.9984 EKtot = 463002.3400 EPtot = -2175427.3385 BOND = 19358.1812 ANGLE = 51719.2308 DIHED = 75730.5129 1-4 NB = 24922.3696 1-4 EEL = 341233.5682 VDWAALS = 241043.4253 EELEC = -2929434.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 19766.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -1712421.6457 EKtot = 461603.1448 EPtot = -2174024.7905 BOND = 19707.7718 ANGLE = 51587.8241 DIHED = 75454.0961 1-4 NB = 24979.2603 1-4 EEL = 340956.4505 VDWAALS = 239817.4270 EELEC = -2926527.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 19767.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712426.4207 EKtot = 462842.4678 EPtot = -2175268.8885 BOND = 19514.8212 ANGLE = 51724.2833 DIHED = 75708.3497 1-4 NB = 24970.8870 1-4 EEL = 341166.9458 VDWAALS = 239745.6994 EELEC = -2928099.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 19768.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712425.7508 EKtot = 462747.9372 EPtot = -2175173.6880 BOND = 19443.1564 ANGLE = 51702.3948 DIHED = 75659.5729 1-4 NB = 24924.5835 1-4 EEL = 341425.3977 VDWAALS = 240732.9106 EELEC = -2929061.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 19769.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712424.2763 EKtot = 462936.1886 EPtot = -2175360.4648 BOND = 19455.6088 ANGLE = 51825.8723 DIHED = 75563.4459 1-4 NB = 25010.8547 1-4 EEL = 341292.3887 VDWAALS = 239747.2500 EELEC = -2928255.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 19770.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712426.3418 EKtot = 462425.9784 EPtot = -2174852.3202 BOND = 19391.5762 ANGLE = 51500.2719 DIHED = 75525.3258 1-4 NB = 25007.3474 1-4 EEL = 341339.0630 VDWAALS = 239008.9217 EELEC = -2926624.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 19771.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712422.7023 EKtot = 462039.9993 EPtot = -2174462.7016 BOND = 19507.3317 ANGLE = 51703.0796 DIHED = 75570.9452 1-4 NB = 25080.8949 1-4 EEL = 341188.4105 VDWAALS = 239312.7579 EELEC = -2926826.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 19772.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712424.4147 EKtot = 462000.3890 EPtot = -2174424.8037 BOND = 19523.4213 ANGLE = 51714.1340 DIHED = 75720.8986 1-4 NB = 25091.7936 1-4 EEL = 341178.9470 VDWAALS = 238894.0406 EELEC = -2926548.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 19773.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712426.5198 EKtot = 462564.5106 EPtot = -2174991.0303 BOND = 19592.0235 ANGLE = 51937.6366 DIHED = 75574.4826 1-4 NB = 24992.7185 1-4 EEL = 340769.9423 VDWAALS = 240063.1977 EELEC = -2927921.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 19774.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712422.9488 EKtot = 462178.1181 EPtot = -2174601.0668 BOND = 19722.0389 ANGLE = 52115.5412 DIHED = 75514.7140 1-4 NB = 25145.9112 1-4 EEL = 341168.4896 VDWAALS = 241631.2640 EELEC = -2929899.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 19775.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712427.4127 EKtot = 462500.6208 EPtot = -2174928.0336 BOND = 19370.9467 ANGLE = 51994.5960 DIHED = 75439.4722 1-4 NB = 25185.7024 1-4 EEL = 341436.0025 VDWAALS = 239481.7121 EELEC = -2927836.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 19776.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712432.7267 EKtot = 462373.1109 EPtot = -2174805.8376 BOND = 19678.2811 ANGLE = 51859.4128 DIHED = 75646.9250 1-4 NB = 24980.3092 1-4 EEL = 341036.9138 VDWAALS = 240422.3280 EELEC = -2928430.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 19777.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712424.1009 EKtot = 462904.3921 EPtot = -2175328.4930 BOND = 19382.2719 ANGLE = 52157.0862 DIHED = 75619.7661 1-4 NB = 25011.5569 1-4 EEL = 341171.0747 VDWAALS = 240084.9630 EELEC = -2928755.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 19778.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712422.3182 EKtot = 463047.9671 EPtot = -2175470.2854 BOND = 19464.4151 ANGLE = 51947.5448 DIHED = 75707.4915 1-4 NB = 25086.0807 1-4 EEL = 341124.9428 VDWAALS = 240151.3706 EELEC = -2928952.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 19779.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712420.8417 EKtot = 462589.0733 EPtot = -2175009.9151 BOND = 19563.2379 ANGLE = 51774.6533 DIHED = 75605.2621 1-4 NB = 24992.4368 1-4 EEL = 340970.6479 VDWAALS = 238916.5735 EELEC = -2926832.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 19780.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712423.6934 EKtot = 462860.1955 EPtot = -2175283.8889 BOND = 19754.6589 ANGLE = 51808.3607 DIHED = 75586.1217 1-4 NB = 24878.3105 1-4 EEL = 341038.1809 VDWAALS = 240056.2403 EELEC = -2928405.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 19781.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712420.8001 EKtot = 461956.9879 EPtot = -2174377.7880 BOND = 19724.9322 ANGLE = 52046.7902 DIHED = 75678.5881 1-4 NB = 25000.2175 1-4 EEL = 341155.8600 VDWAALS = 238596.1424 EELEC = -2926580.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 19782.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712425.7835 EKtot = 462215.0382 EPtot = -2174640.8217 BOND = 19482.4103 ANGLE = 51883.5439 DIHED = 75682.1983 1-4 NB = 24941.2859 1-4 EEL = 341271.5217 VDWAALS = 239113.0691 EELEC = -2927014.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 19783.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712428.4694 EKtot = 462852.4069 EPtot = -2175280.8763 BOND = 19554.0373 ANGLE = 52001.6503 DIHED = 75496.8486 1-4 NB = 25039.5625 1-4 EEL = 341072.3296 VDWAALS = 240127.0689 EELEC = -2928572.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 19784.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712430.4686 EKtot = 462813.2490 EPtot = -2175243.7176 BOND = 19607.2726 ANGLE = 51888.1029 DIHED = 75715.5890 1-4 NB = 25033.9358 1-4 EEL = 341209.1753 VDWAALS = 241130.9702 EELEC = -2929828.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 19785.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712424.2876 EKtot = 461995.3426 EPtot = -2174419.6302 BOND = 19633.0843 ANGLE = 51701.6521 DIHED = 75661.2601 1-4 NB = 25014.3212 1-4 EEL = 341148.6968 VDWAALS = 239897.0412 EELEC = -2927475.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 19786.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712427.3417 EKtot = 462889.5379 EPtot = -2175316.8796 BOND = 19381.6329 ANGLE = 51899.5904 DIHED = 75516.3230 1-4 NB = 25089.2762 1-4 EEL = 341330.1901 VDWAALS = 240671.7775 EELEC = -2929205.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 19787.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712426.8338 EKtot = 462429.8676 EPtot = -2174856.7014 BOND = 19552.8548 ANGLE = 52048.9708 DIHED = 75686.4437 1-4 NB = 24981.8397 1-4 EEL = 340863.4223 VDWAALS = 240905.4915 EELEC = -2928895.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 19788.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712424.7911 EKtot = 462085.9199 EPtot = -2174510.7110 BOND = 19639.3650 ANGLE = 51814.8007 DIHED = 75672.3810 1-4 NB = 24918.1207 1-4 EEL = 341305.0100 VDWAALS = 240757.7608 EELEC = -2928618.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 19789.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712429.1928 EKtot = 462126.5678 EPtot = -2174555.7605 BOND = 19577.0145 ANGLE = 51727.1913 DIHED = 75778.4227 1-4 NB = 25065.7684 1-4 EEL = 341067.3525 VDWAALS = 240372.6916 EELEC = -2928144.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 19790.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712422.5404 EKtot = 462259.9460 EPtot = -2174682.4864 BOND = 19406.0634 ANGLE = 52049.7255 DIHED = 75801.0007 1-4 NB = 24994.8963 1-4 EEL = 341263.2335 VDWAALS = 241233.3158 EELEC = -2929430.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 19791.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -1712426.4356 EKtot = 462062.8145 EPtot = -2174489.2501 BOND = 19598.8956 ANGLE = 51883.1497 DIHED = 75655.0260 1-4 NB = 24972.0524 1-4 EEL = 341164.4469 VDWAALS = 240739.2852 EELEC = -2928502.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 19792.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712427.4031 EKtot = 462970.4619 EPtot = -2175397.8650 BOND = 19429.4393 ANGLE = 52071.7857 DIHED = 75532.3908 1-4 NB = 25050.7480 1-4 EEL = 341024.3694 VDWAALS = 239898.9495 EELEC = -2928405.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 19793.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712426.3134 EKtot = 462805.8779 EPtot = -2175232.1913 BOND = 19471.9917 ANGLE = 51678.1243 DIHED = 75888.4293 1-4 NB = 25043.5100 1-4 EEL = 341030.8399 VDWAALS = 239380.0767 EELEC = -2927725.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 19794.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712427.1792 EKtot = 462361.4046 EPtot = -2174788.5837 BOND = 19446.6144 ANGLE = 51776.5499 DIHED = 75730.5732 1-4 NB = 25072.8517 1-4 EEL = 341455.9123 VDWAALS = 239602.4105 EELEC = -2927873.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 19795.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -1712424.6472 EKtot = 463515.1064 EPtot = -2175939.7536 BOND = 19413.8731 ANGLE = 52105.7236 DIHED = 75735.5212 1-4 NB = 25046.7295 1-4 EEL = 341401.3005 VDWAALS = 239960.7624 EELEC = -2929603.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 19796.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712427.3910 EKtot = 463039.6341 EPtot = -2175467.0251 BOND = 19393.5631 ANGLE = 51875.4323 DIHED = 75706.9405 1-4 NB = 25078.6954 1-4 EEL = 341465.2754 VDWAALS = 239484.8892 EELEC = -2928471.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 19797.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712426.7058 EKtot = 462271.5664 EPtot = -2174698.2722 BOND = 19611.8779 ANGLE = 52281.7762 DIHED = 75803.2241 1-4 NB = 25030.9664 1-4 EEL = 341153.8111 VDWAALS = 240955.3283 EELEC = -2929535.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 19798.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712428.3399 EKtot = 463174.9916 EPtot = -2175603.3315 BOND = 19604.0094 ANGLE = 52103.8918 DIHED = 75417.2155 1-4 NB = 25141.9483 1-4 EEL = 341574.4641 VDWAALS = 239593.5343 EELEC = -2929038.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 19799.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712420.5025 EKtot = 462055.2614 EPtot = -2174475.7638 BOND = 19670.3226 ANGLE = 52130.4916 DIHED = 75740.5347 1-4 NB = 24988.7073 1-4 EEL = 341005.4628 VDWAALS = 240471.7902 EELEC = -2928483.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 19800.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712429.7952 EKtot = 462617.9641 EPtot = -2175047.7593 BOND = 19704.5968 ANGLE = 51962.4806 DIHED = 75768.2647 1-4 NB = 24937.2376 1-4 EEL = 340936.1141 VDWAALS = 240590.5129 EELEC = -2928946.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 19801.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712429.3984 EKtot = 462213.8257 EPtot = -2174643.2242 BOND = 19546.7393 ANGLE = 52124.2945 DIHED = 75624.2569 1-4 NB = 25039.6228 1-4 EEL = 341209.9245 VDWAALS = 239727.9672 EELEC = -2927916.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 19802.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712428.2611 EKtot = 462484.4010 EPtot = -2174912.6621 BOND = 19435.7007 ANGLE = 51627.8057 DIHED = 75625.0506 1-4 NB = 25047.5147 1-4 EEL = 341095.1776 VDWAALS = 240182.4157 EELEC = -2927926.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 19803.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712419.0251 EKtot = 462254.7865 EPtot = -2174673.8115 BOND = 19539.2401 ANGLE = 51798.5534 DIHED = 75594.4435 1-4 NB = 25066.8211 1-4 EEL = 341248.1233 VDWAALS = 238941.2373 EELEC = -2926862.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 19804.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -1712429.2622 EKtot = 463423.7124 EPtot = -2175852.9745 BOND = 19431.7950 ANGLE = 51904.3870 DIHED = 75807.9849 1-4 NB = 24962.9872 1-4 EEL = 341198.7564 VDWAALS = 241061.8377 EELEC = -2930220.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 19805.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712427.2483 EKtot = 462519.0572 EPtot = -2174946.3055 BOND = 19559.0200 ANGLE = 51973.6556 DIHED = 75779.0982 1-4 NB = 24942.1235 1-4 EEL = 340926.5197 VDWAALS = 239610.4919 EELEC = -2927737.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 19806.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712427.1321 EKtot = 462770.7554 EPtot = -2175197.8875 BOND = 19509.0065 ANGLE = 51919.7819 DIHED = 75755.6010 1-4 NB = 25017.8562 1-4 EEL = 341235.6000 VDWAALS = 240497.2793 EELEC = -2929133.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 19807.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -1712429.8019 EKtot = 463394.1615 EPtot = -2175823.9633 BOND = 19516.4650 ANGLE = 51681.7411 DIHED = 75630.2557 1-4 NB = 24959.4141 1-4 EEL = 341140.0120 VDWAALS = 238858.3334 EELEC = -2927610.1846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 19808.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712428.8131 EKtot = 462273.8634 EPtot = -2174702.6765 BOND = 19470.8480 ANGLE = 51718.2989 DIHED = 75685.1895 1-4 NB = 24970.6160 1-4 EEL = 341133.1294 VDWAALS = 240065.7426 EELEC = -2927746.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 19809.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712427.5518 EKtot = 463115.6229 EPtot = -2175543.1747 BOND = 19517.3580 ANGLE = 51934.4729 DIHED = 75621.4951 1-4 NB = 25026.1442 1-4 EEL = 341429.2564 VDWAALS = 239541.2999 EELEC = -2928613.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 19810.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -1712423.3951 EKtot = 461862.7107 EPtot = -2174286.1057 BOND = 19710.5346 ANGLE = 52193.9263 DIHED = 75525.5742 1-4 NB = 24942.0196 1-4 EEL = 341020.4872 VDWAALS = 239219.4765 EELEC = -2926898.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 19811.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712420.9697 EKtot = 462847.4240 EPtot = -2175268.3937 BOND = 19745.1855 ANGLE = 51921.1809 DIHED = 75658.8632 1-4 NB = 25025.6140 1-4 EEL = 341434.0145 VDWAALS = 240049.5460 EELEC = -2929102.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 19812.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712424.3269 EKtot = 462338.5683 EPtot = -2174762.8952 BOND = 19542.6109 ANGLE = 51636.3437 DIHED = 75609.4797 1-4 NB = 25134.9543 1-4 EEL = 341537.0863 VDWAALS = 240973.2154 EELEC = -2929196.5855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 19813.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712426.3865 EKtot = 463070.1294 EPtot = -2175496.5159 BOND = 19504.4939 ANGLE = 51912.7492 DIHED = 75690.9302 1-4 NB = 25033.3373 1-4 EEL = 341229.6242 VDWAALS = 238242.4546 EELEC = -2927110.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 19814.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712430.1459 EKtot = 462680.7463 EPtot = -2175110.8922 BOND = 19648.2713 ANGLE = 51763.5276 DIHED = 75633.1448 1-4 NB = 25114.6450 1-4 EEL = 341290.0465 VDWAALS = 239696.9720 EELEC = -2928257.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 19815.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712428.6485 EKtot = 462606.3208 EPtot = -2175034.9694 BOND = 19505.5195 ANGLE = 52159.7908 DIHED = 75522.3909 1-4 NB = 25020.3693 1-4 EEL = 341115.6684 VDWAALS = 239671.4060 EELEC = -2928030.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 19816.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712424.8482 EKtot = 462619.6979 EPtot = -2175044.5461 BOND = 19568.1423 ANGLE = 52068.9395 DIHED = 75501.9956 1-4 NB = 24993.8002 1-4 EEL = 341296.9695 VDWAALS = 240180.0496 EELEC = -2928654.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 19817.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712415.3340 EKtot = 461750.9369 EPtot = -2174166.2710 BOND = 19725.3864 ANGLE = 51999.7946 DIHED = 75623.6884 1-4 NB = 24917.7362 1-4 EEL = 341369.4682 VDWAALS = 240144.4946 EELEC = -2927946.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 19818.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712422.8686 EKtot = 462867.5731 EPtot = -2175290.4416 BOND = 19716.7594 ANGLE = 51929.5010 DIHED = 75565.3863 1-4 NB = 24992.1946 1-4 EEL = 341156.3199 VDWAALS = 239736.1512 EELEC = -2928386.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 19819.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712420.2016 EKtot = 462740.9760 EPtot = -2175161.1776 BOND = 19519.0200 ANGLE = 52006.1894 DIHED = 75464.6298 1-4 NB = 25148.6374 1-4 EEL = 340958.7711 VDWAALS = 240847.4788 EELEC = -2929105.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 19820.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712426.8014 EKtot = 462914.3045 EPtot = -2175341.1059 BOND = 19661.3231 ANGLE = 51787.9584 DIHED = 75610.8048 1-4 NB = 24981.4878 1-4 EEL = 341093.2148 VDWAALS = 241156.7240 EELEC = -2929632.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 19821.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712426.4936 EKtot = 462990.9305 EPtot = -2175417.4241 BOND = 19534.8883 ANGLE = 51776.9455 DIHED = 75789.0097 1-4 NB = 25046.9740 1-4 EEL = 341425.2605 VDWAALS = 239941.5129 EELEC = -2928932.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 19822.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712425.0388 EKtot = 463039.8052 EPtot = -2175464.8439 BOND = 19565.8441 ANGLE = 51878.7014 DIHED = 75601.7914 1-4 NB = 24983.5494 1-4 EEL = 341158.3005 VDWAALS = 240461.7328 EELEC = -2929114.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 19823.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712429.3250 EKtot = 462352.5477 EPtot = -2174781.8727 BOND = 19610.4029 ANGLE = 51918.3238 DIHED = 75569.4218 1-4 NB = 25052.5968 1-4 EEL = 341284.4627 VDWAALS = 239191.0365 EELEC = -2927408.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 19824.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712429.6560 EKtot = 462807.0575 EPtot = -2175236.7135 BOND = 19502.8208 ANGLE = 52013.6600 DIHED = 75666.1698 1-4 NB = 25140.6428 1-4 EEL = 341018.5096 VDWAALS = 239117.0477 EELEC = -2927695.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 19825.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712422.0157 EKtot = 462272.8525 EPtot = -2174694.8682 BOND = 19833.7573 ANGLE = 52068.5242 DIHED = 75558.1529 1-4 NB = 25034.5796 1-4 EEL = 341306.9084 VDWAALS = 239802.4996 EELEC = -2928299.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 19826.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712426.6533 EKtot = 462970.2298 EPtot = -2175396.8831 BOND = 19655.3417 ANGLE = 51864.3372 DIHED = 75585.9656 1-4 NB = 25009.2390 1-4 EEL = 341240.8441 VDWAALS = 240360.9159 EELEC = -2929113.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 19827.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712415.7140 EKtot = 462727.8405 EPtot = -2175143.5545 BOND = 19962.1931 ANGLE = 52081.7472 DIHED = 75711.2158 1-4 NB = 25023.9941 1-4 EEL = 340883.4625 VDWAALS = 241814.8252 EELEC = -2930620.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 19828.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -1712419.4965 EKtot = 461838.1848 EPtot = -2174257.6812 BOND = 19747.5834 ANGLE = 52089.0973 DIHED = 75635.3294 1-4 NB = 24981.3242 1-4 EEL = 340973.0248 VDWAALS = 240739.0525 EELEC = -2928423.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 19829.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712425.7565 EKtot = 462395.9028 EPtot = -2174821.6593 BOND = 19565.0866 ANGLE = 52119.4807 DIHED = 75742.2456 1-4 NB = 25049.4596 1-4 EEL = 341222.7867 VDWAALS = 239383.8990 EELEC = -2927904.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 19830.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712431.4182 EKtot = 462643.7694 EPtot = -2175075.1877 BOND = 19332.9307 ANGLE = 52007.9976 DIHED = 75778.4336 1-4 NB = 24990.5383 1-4 EEL = 341074.7313 VDWAALS = 239565.9277 EELEC = -2927825.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 19831.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712425.1814 EKtot = 462511.7622 EPtot = -2174936.9436 BOND = 19685.5502 ANGLE = 52121.7898 DIHED = 75626.8504 1-4 NB = 25142.7087 1-4 EEL = 341279.9787 VDWAALS = 240468.7727 EELEC = -2929262.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 19832.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712429.0732 EKtot = 463109.9452 EPtot = -2175539.0183 BOND = 19582.3707 ANGLE = 52117.3794 DIHED = 75798.7274 1-4 NB = 25044.4677 1-4 EEL = 341204.5487 VDWAALS = 239948.7531 EELEC = -2929235.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 19833.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712423.3896 EKtot = 462524.6712 EPtot = -2174948.0607 BOND = 19564.4701 ANGLE = 52141.8914 DIHED = 75792.6989 1-4 NB = 25082.6753 1-4 EEL = 341126.0544 VDWAALS = 241371.5515 EELEC = -2930027.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 19834.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712428.1408 EKtot = 462457.2604 EPtot = -2174885.4012 BOND = 19706.6224 ANGLE = 52115.6340 DIHED = 75525.5835 1-4 NB = 25107.9804 1-4 EEL = 341098.2530 VDWAALS = 239970.0066 EELEC = -2928409.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 19835.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712420.4517 EKtot = 461907.7543 EPtot = -2174328.2060 BOND = 19728.3862 ANGLE = 52050.3774 DIHED = 75687.2950 1-4 NB = 24915.9728 1-4 EEL = 341278.4731 VDWAALS = 239607.8079 EELEC = -2927596.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 19836.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -1712422.6157 EKtot = 463870.8195 EPtot = -2176293.4352 BOND = 19737.9995 ANGLE = 52019.2553 DIHED = 75731.5402 1-4 NB = 24996.2523 1-4 EEL = 341088.2003 VDWAALS = 241632.5531 EELEC = -2931499.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 19837.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712429.0107 EKtot = 462542.0870 EPtot = -2174971.0977 BOND = 19592.5832 ANGLE = 52079.4470 DIHED = 75700.8585 1-4 NB = 25127.0695 1-4 EEL = 341200.1128 VDWAALS = 240662.1788 EELEC = -2929333.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 19838.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712428.5251 EKtot = 463040.6586 EPtot = -2175469.1837 BOND = 19429.6420 ANGLE = 52179.8349 DIHED = 75721.2022 1-4 NB = 25170.1560 1-4 EEL = 341394.2671 VDWAALS = 241288.0758 EELEC = -2930652.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 19839.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712425.4061 EKtot = 463112.1640 EPtot = -2175537.5701 BOND = 19565.7413 ANGLE = 52210.2309 DIHED = 75594.8970 1-4 NB = 25004.4634 1-4 EEL = 341274.8769 VDWAALS = 239633.0852 EELEC = -2928820.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 19840.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -1712430.8274 EKtot = 463504.5066 EPtot = -2175935.3340 BOND = 19586.8627 ANGLE = 51877.7649 DIHED = 75528.0971 1-4 NB = 25073.2705 1-4 EEL = 341234.1658 VDWAALS = 238951.3960 EELEC = -2928186.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 19841.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712423.3242 EKtot = 462358.4932 EPtot = -2174781.8173 BOND = 19671.6529 ANGLE = 51942.4117 DIHED = 75819.1743 1-4 NB = 25055.5691 1-4 EEL = 341241.5254 VDWAALS = 240912.0373 EELEC = -2929424.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 19842.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712428.9823 EKtot = 462420.7597 EPtot = -2174849.7420 BOND = 19446.1198 ANGLE = 51877.5049 DIHED = 75578.2750 1-4 NB = 25114.5023 1-4 EEL = 341054.5838 VDWAALS = 239596.1603 EELEC = -2927516.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 19843.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712426.3396 EKtot = 462881.1974 EPtot = -2175307.5370 BOND = 19690.5648 ANGLE = 51670.2052 DIHED = 75623.2073 1-4 NB = 25075.0588 1-4 EEL = 341330.5072 VDWAALS = 238946.9992 EELEC = -2927644.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 19844.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -1712428.4048 EKtot = 463587.8240 EPtot = -2176016.2288 BOND = 19474.6193 ANGLE = 51929.8907 DIHED = 75634.1164 1-4 NB = 25189.9980 1-4 EEL = 341400.5394 VDWAALS = 240031.2291 EELEC = -2929676.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 19845.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712427.5128 EKtot = 463262.6107 EPtot = -2175690.1235 BOND = 19432.5418 ANGLE = 52144.3086 DIHED = 75890.6976 1-4 NB = 25071.7502 1-4 EEL = 341336.3439 VDWAALS = 240486.5170 EELEC = -2930052.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 19846.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712426.4581 EKtot = 462773.6790 EPtot = -2175200.1371 BOND = 19648.9089 ANGLE = 52031.4114 DIHED = 75569.2485 1-4 NB = 25040.0558 1-4 EEL = 341278.4775 VDWAALS = 240306.8334 EELEC = -2929075.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 19847.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712428.1354 EKtot = 463225.6560 EPtot = -2175653.7914 BOND = 19420.1315 ANGLE = 51947.5091 DIHED = 75687.3360 1-4 NB = 25083.6004 1-4 EEL = 341272.3116 VDWAALS = 240772.2688 EELEC = -2929836.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 19848.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712423.0661 EKtot = 463324.5042 EPtot = -2175747.5703 BOND = 19402.3094 ANGLE = 52082.8449 DIHED = 75829.8513 1-4 NB = 25166.0735 1-4 EEL = 341406.3942 VDWAALS = 239255.0036 EELEC = -2928890.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 19849.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712429.2412 EKtot = 463173.0392 EPtot = -2175602.2805 BOND = 19630.4698 ANGLE = 52040.6789 DIHED = 75579.1517 1-4 NB = 25052.1456 1-4 EEL = 341273.0221 VDWAALS = 240828.6657 EELEC = -2930006.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 19850.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712427.3837 EKtot = 463069.1630 EPtot = -2175496.5467 BOND = 19548.9330 ANGLE = 51964.6600 DIHED = 75576.6395 1-4 NB = 25133.1702 1-4 EEL = 341548.5226 VDWAALS = 239730.0505 EELEC = -2928998.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 19851.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712427.2025 EKtot = 463118.5248 EPtot = -2175545.7273 BOND = 19612.7372 ANGLE = 51987.6075 DIHED = 75448.5701 1-4 NB = 24966.0079 1-4 EEL = 341355.8834 VDWAALS = 240255.0586 EELEC = -2929171.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 19852.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712422.6882 EKtot = 462635.1942 EPtot = -2175057.8824 BOND = 19509.2960 ANGLE = 51987.2326 DIHED = 75677.1176 1-4 NB = 25081.0452 1-4 EEL = 341358.4389 VDWAALS = 239961.4540 EELEC = -2928632.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 19853.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712422.4613 EKtot = 462096.1328 EPtot = -2174518.5941 BOND = 19584.5154 ANGLE = 51967.3884 DIHED = 75787.0941 1-4 NB = 25000.4710 1-4 EEL = 341245.5887 VDWAALS = 239199.0790 EELEC = -2927302.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 19854.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712424.1313 EKtot = 462419.0101 EPtot = -2174843.1414 BOND = 19651.0343 ANGLE = 52040.1883 DIHED = 75560.0332 1-4 NB = 25070.9386 1-4 EEL = 341230.0168 VDWAALS = 240679.6981 EELEC = -2929075.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 19855.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -1712427.0801 EKtot = 461920.4104 EPtot = -2174347.4905 BOND = 19661.0319 ANGLE = 51875.5167 DIHED = 75584.3940 1-4 NB = 24969.4932 1-4 EEL = 341392.2300 VDWAALS = 239349.6103 EELEC = -2927179.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 19856.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -1712423.4144 EKtot = 463520.3663 EPtot = -2175943.7807 BOND = 19547.3287 ANGLE = 51899.2634 DIHED = 75696.6730 1-4 NB = 25072.2070 1-4 EEL = 341182.7636 VDWAALS = 240027.1371 EELEC = -2929369.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 19857.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712423.1363 EKtot = 462954.2060 EPtot = -2175377.3423 BOND = 19511.7082 ANGLE = 51792.6147 DIHED = 75623.2333 1-4 NB = 24918.5668 1-4 EEL = 341257.2862 VDWAALS = 240048.7600 EELEC = -2928529.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 19858.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712423.5160 EKtot = 463170.5567 EPtot = -2175594.0727 BOND = 19668.0942 ANGLE = 51941.5349 DIHED = 75600.1557 1-4 NB = 24952.4851 1-4 EEL = 340889.2479 VDWAALS = 240165.9047 EELEC = -2928811.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 19859.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712421.7328 EKtot = 462655.1830 EPtot = -2175076.9158 BOND = 19488.6374 ANGLE = 51985.9243 DIHED = 75613.5036 1-4 NB = 25048.0459 1-4 EEL = 341273.1265 VDWAALS = 239455.2544 EELEC = -2927941.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 19860.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712417.2709 EKtot = 462231.9465 EPtot = -2174649.2174 BOND = 19751.1707 ANGLE = 52096.8044 DIHED = 75885.9550 1-4 NB = 25037.6787 1-4 EEL = 341210.8960 VDWAALS = 240410.9246 EELEC = -2929042.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 19861.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712428.2407 EKtot = 462958.2908 EPtot = -2175386.5315 BOND = 19694.7271 ANGLE = 51782.3127 DIHED = 75727.6427 1-4 NB = 25096.0059 1-4 EEL = 341322.5608 VDWAALS = 239092.8371 EELEC = -2928102.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 19862.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712426.5951 EKtot = 462179.9812 EPtot = -2174606.5763 BOND = 19432.3716 ANGLE = 52015.8659 DIHED = 75772.5836 1-4 NB = 25134.1366 1-4 EEL = 341438.4135 VDWAALS = 240573.5136 EELEC = -2928973.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 19863.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712423.9746 EKtot = 462102.0988 EPtot = -2174526.0734 BOND = 19612.4137 ANGLE = 51899.8041 DIHED = 75639.2954 1-4 NB = 25017.1226 1-4 EEL = 341081.9826 VDWAALS = 239533.2176 EELEC = -2927309.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 19864.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712428.5652 EKtot = 462288.5490 EPtot = -2174717.1143 BOND = 19367.3038 ANGLE = 51958.0584 DIHED = 75750.6818 1-4 NB = 25000.8295 1-4 EEL = 341316.1694 VDWAALS = 239001.3927 EELEC = -2927111.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 19865.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712423.9908 EKtot = 462819.1347 EPtot = -2175243.1255 BOND = 19531.6926 ANGLE = 51897.4709 DIHED = 75690.1843 1-4 NB = 25011.7642 1-4 EEL = 341322.8653 VDWAALS = 240488.9341 EELEC = -2929186.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 19866.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712425.2646 EKtot = 462889.8324 EPtot = -2175315.0970 BOND = 19627.9145 ANGLE = 51833.0275 DIHED = 75530.6995 1-4 NB = 25159.2098 1-4 EEL = 341393.2401 VDWAALS = 240121.5989 EELEC = -2928980.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 19867.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712426.1413 EKtot = 463113.0544 EPtot = -2175539.1957 BOND = 19432.7839 ANGLE = 51979.1261 DIHED = 75707.2929 1-4 NB = 24930.7588 1-4 EEL = 341179.8841 VDWAALS = 240130.2234 EELEC = -2928899.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 19868.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712421.2028 EKtot = 462731.3913 EPtot = -2175152.5941 BOND = 19527.5372 ANGLE = 52167.4900 DIHED = 75784.5835 1-4 NB = 24984.2647 1-4 EEL = 341216.9964 VDWAALS = 240234.8512 EELEC = -2929068.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 19869.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712427.2727 EKtot = 462914.4193 EPtot = -2175341.6920 BOND = 19602.0602 ANGLE = 51967.3600 DIHED = 75899.6584 1-4 NB = 25022.1417 1-4 EEL = 341288.7694 VDWAALS = 240193.0388 EELEC = -2929314.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 19870.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712420.5770 EKtot = 462732.1975 EPtot = -2175152.7745 BOND = 19704.9214 ANGLE = 51896.8754 DIHED = 75670.0819 1-4 NB = 25070.5133 1-4 EEL = 341461.8742 VDWAALS = 239260.3176 EELEC = -2928217.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 19871.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712426.0869 EKtot = 463172.1442 EPtot = -2175598.2311 BOND = 19462.4784 ANGLE = 51847.1485 DIHED = 75883.1722 1-4 NB = 25026.6506 1-4 EEL = 341223.8973 VDWAALS = 239786.4923 EELEC = -2928828.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 19872.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712429.1115 EKtot = 462749.9175 EPtot = -2175179.0290 BOND = 19564.0886 ANGLE = 52059.7240 DIHED = 75874.7466 1-4 NB = 24920.3875 1-4 EEL = 340981.1217 VDWAALS = 239282.6055 EELEC = -2927861.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 19873.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712427.4537 EKtot = 462120.8852 EPtot = -2174548.3389 BOND = 19605.6504 ANGLE = 51766.2661 DIHED = 75729.4267 1-4 NB = 25149.5183 1-4 EEL = 341369.3808 VDWAALS = 240559.4970 EELEC = -2928728.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 19874.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712429.4987 EKtot = 462351.2798 EPtot = -2174780.7785 BOND = 19642.4734 ANGLE = 51865.9276 DIHED = 75602.5543 1-4 NB = 25012.6709 1-4 EEL = 341237.5028 VDWAALS = 241087.1881 EELEC = -2929229.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 19875.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712424.9747 EKtot = 462781.9710 EPtot = -2175206.9456 BOND = 19585.0586 ANGLE = 51917.2227 DIHED = 75721.6960 1-4 NB = 25041.6687 1-4 EEL = 341122.8895 VDWAALS = 239298.2396 EELEC = -2927893.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 19876.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712421.5538 EKtot = 462601.4231 EPtot = -2175022.9769 BOND = 19745.3901 ANGLE = 51679.7115 DIHED = 75757.1150 1-4 NB = 25210.6530 1-4 EEL = 341402.5828 VDWAALS = 240322.8536 EELEC = -2929141.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 19877.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712420.7399 EKtot = 462329.2828 EPtot = -2174750.0227 BOND = 19530.2714 ANGLE = 52005.0232 DIHED = 75826.8070 1-4 NB = 24939.8449 1-4 EEL = 341393.6161 VDWAALS = 238965.9858 EELEC = -2927411.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 19878.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712425.0678 EKtot = 462610.3120 EPtot = -2175035.3798 BOND = 19624.9659 ANGLE = 51809.8419 DIHED = 75958.8347 1-4 NB = 25083.8731 1-4 EEL = 341097.2197 VDWAALS = 240060.2833 EELEC = -2928670.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 19879.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712427.7467 EKtot = 462600.8076 EPtot = -2175028.5544 BOND = 19513.7734 ANGLE = 51838.8341 DIHED = 75792.4967 1-4 NB = 25038.8033 1-4 EEL = 341420.5840 VDWAALS = 240451.2904 EELEC = -2929084.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 19880.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712426.7742 EKtot = 462330.4652 EPtot = -2174757.2394 BOND = 19774.2256 ANGLE = 51865.5612 DIHED = 75978.3532 1-4 NB = 24942.9070 1-4 EEL = 340923.9130 VDWAALS = 240149.4624 EELEC = -2928391.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 19881.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712425.6201 EKtot = 462667.3396 EPtot = -2175092.9596 BOND = 19729.6802 ANGLE = 52033.2323 DIHED = 75716.1303 1-4 NB = 25055.6242 1-4 EEL = 340899.0244 VDWAALS = 240013.9434 EELEC = -2928540.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 19882.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712426.9002 EKtot = 463324.7994 EPtot = -2175751.6996 BOND = 19625.9588 ANGLE = 52184.3733 DIHED = 75652.1919 1-4 NB = 24984.9051 1-4 EEL = 340892.8260 VDWAALS = 240866.9978 EELEC = -2929958.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 19883.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712422.0270 EKtot = 462600.8159 EPtot = -2175022.8428 BOND = 19648.8032 ANGLE = 51692.8441 DIHED = 75527.5224 1-4 NB = 25077.9170 1-4 EEL = 341109.3532 VDWAALS = 240760.9353 EELEC = -2928840.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 19884.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712415.6241 EKtot = 463236.9048 EPtot = -2175652.5289 BOND = 19616.6142 ANGLE = 52227.1514 DIHED = 75702.8806 1-4 NB = 25077.3839 1-4 EEL = 341376.8201 VDWAALS = 241547.7132 EELEC = -2931201.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 19885.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712424.4220 EKtot = 463141.2029 EPtot = -2175565.6249 BOND = 19600.3572 ANGLE = 52358.1378 DIHED = 75762.3853 1-4 NB = 24939.1326 1-4 EEL = 340932.8152 VDWAALS = 240633.3710 EELEC = -2929791.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 19886.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712424.2566 EKtot = 462991.1247 EPtot = -2175415.3813 BOND = 19619.3333 ANGLE = 51839.7917 DIHED = 75656.0888 1-4 NB = 25128.6433 1-4 EEL = 341436.2225 VDWAALS = 240498.9639 EELEC = -2929594.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 19887.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712424.5552 EKtot = 462375.3919 EPtot = -2174799.9471 BOND = 19473.0090 ANGLE = 51884.6050 DIHED = 75926.7401 1-4 NB = 25035.2542 1-4 EEL = 341165.0580 VDWAALS = 240239.3356 EELEC = -2928523.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 19888.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712425.5174 EKtot = 463052.2550 EPtot = -2175477.7724 BOND = 19709.8527 ANGLE = 52065.2384 DIHED = 75657.7895 1-4 NB = 25022.1797 1-4 EEL = 341077.9382 VDWAALS = 241317.4765 EELEC = -2930328.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 19889.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -1712418.4833 EKtot = 461759.9300 EPtot = -2174178.4132 BOND = 19652.6720 ANGLE = 52325.0500 DIHED = 75520.7483 1-4 NB = 25149.4328 1-4 EEL = 341203.9495 VDWAALS = 239562.3581 EELEC = -2927592.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 19890.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712425.6400 EKtot = 462477.0675 EPtot = -2174902.7074 BOND = 19406.1777 ANGLE = 52333.7451 DIHED = 75628.6171 1-4 NB = 25117.2659 1-4 EEL = 341302.6232 VDWAALS = 239787.7432 EELEC = -2928478.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 19891.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712420.5611 EKtot = 462837.6866 EPtot = -2175258.2477 BOND = 19683.3971 ANGLE = 51879.5844 DIHED = 75663.2943 1-4 NB = 25075.6007 1-4 EEL = 341297.4486 VDWAALS = 240468.0161 EELEC = -2929325.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 19892.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712419.5421 EKtot = 463205.1799 EPtot = -2175624.7220 BOND = 19636.4640 ANGLE = 52014.7686 DIHED = 75576.1204 1-4 NB = 25154.1958 1-4 EEL = 341494.5108 VDWAALS = 239943.9800 EELEC = -2929444.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 19893.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712428.4982 EKtot = 463319.7513 EPtot = -2175748.2495 BOND = 19660.5837 ANGLE = 51609.6919 DIHED = 75609.1105 1-4 NB = 25111.4453 1-4 EEL = 341362.6290 VDWAALS = 240790.5319 EELEC = -2929892.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 19894.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712428.2794 EKtot = 462229.0470 EPtot = -2174657.3264 BOND = 19561.6041 ANGLE = 52012.1535 DIHED = 75735.6517 1-4 NB = 24981.6281 1-4 EEL = 341099.4539 VDWAALS = 241452.0203 EELEC = -2929499.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 19895.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712424.8062 EKtot = 462945.6277 EPtot = -2175370.4339 BOND = 19459.1837 ANGLE = 52330.4042 DIHED = 75696.0758 1-4 NB = 25117.7511 1-4 EEL = 341411.6671 VDWAALS = 240411.4819 EELEC = -2929796.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 19896.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712426.4590 EKtot = 462939.3862 EPtot = -2175365.8452 BOND = 19501.2414 ANGLE = 52003.0488 DIHED = 75700.8387 1-4 NB = 25037.8113 1-4 EEL = 341095.5209 VDWAALS = 240249.8378 EELEC = -2928954.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 19897.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712423.8944 EKtot = 462885.6633 EPtot = -2175309.5576 BOND = 19649.0555 ANGLE = 52127.3977 DIHED = 75698.5545 1-4 NB = 25124.1567 1-4 EEL = 341335.4074 VDWAALS = 240363.7672 EELEC = -2929607.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 19898.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -1712425.2760 EKtot = 463347.9301 EPtot = -2175773.2061 BOND = 19650.6378 ANGLE = 51822.5736 DIHED = 75716.1921 1-4 NB = 25095.0077 1-4 EEL = 341387.7047 VDWAALS = 239640.8894 EELEC = -2929086.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 19899.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712420.7079 EKtot = 462794.6506 EPtot = -2175215.3585 BOND = 19538.7525 ANGLE = 52326.5615 DIHED = 75796.3243 1-4 NB = 24899.2232 1-4 EEL = 341025.2824 VDWAALS = 239995.9364 EELEC = -2928797.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 19900.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712420.8347 EKtot = 462590.3143 EPtot = -2175011.1490 BOND = 19682.4967 ANGLE = 52320.9685 DIHED = 75751.4746 1-4 NB = 25073.1362 1-4 EEL = 341355.8281 VDWAALS = 239270.3385 EELEC = -2928465.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 19901.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712426.1848 EKtot = 462680.6144 EPtot = -2175106.7992 BOND = 19578.2714 ANGLE = 52177.5924 DIHED = 75641.2083 1-4 NB = 25119.8823 1-4 EEL = 341360.4552 VDWAALS = 240176.0290 EELEC = -2929160.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 19902.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712423.8465 EKtot = 463276.0671 EPtot = -2175699.9136 BOND = 19519.4724 ANGLE = 52044.3002 DIHED = 75585.8905 1-4 NB = 25083.6832 1-4 EEL = 341127.7335 VDWAALS = 241207.9302 EELEC = -2930268.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 19903.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712421.9850 EKtot = 462717.1331 EPtot = -2175139.1181 BOND = 19615.4725 ANGLE = 52229.1997 DIHED = 75837.6910 1-4 NB = 25065.9873 1-4 EEL = 341158.0899 VDWAALS = 239931.9961 EELEC = -2928977.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 19904.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712426.1769 EKtot = 462708.2340 EPtot = -2175134.4109 BOND = 19402.4478 ANGLE = 51948.3893 DIHED = 75619.7045 1-4 NB = 25096.3034 1-4 EEL = 341378.8704 VDWAALS = 240701.6350 EELEC = -2929281.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 19905.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712425.5137 EKtot = 462559.8555 EPtot = -2174985.3692 BOND = 19665.4726 ANGLE = 52036.4082 DIHED = 75726.6297 1-4 NB = 25054.5100 1-4 EEL = 341033.7663 VDWAALS = 240425.2333 EELEC = -2928927.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 19906.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712423.8626 EKtot = 462440.6645 EPtot = -2174864.5271 BOND = 19658.4551 ANGLE = 52123.9235 DIHED = 75640.7178 1-4 NB = 24915.0557 1-4 EEL = 341068.1729 VDWAALS = 240881.5478 EELEC = -2929152.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 19907.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712432.5806 EKtot = 462482.1787 EPtot = -2174914.7593 BOND = 19399.3775 ANGLE = 51938.1641 DIHED = 75630.5678 1-4 NB = 25030.6555 1-4 EEL = 341271.0057 VDWAALS = 240103.8335 EELEC = -2928288.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 19908.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712423.6140 EKtot = 462671.6408 EPtot = -2175095.2547 BOND = 19657.6533 ANGLE = 52315.8218 DIHED = 75593.0196 1-4 NB = 25013.3510 1-4 EEL = 340993.2729 VDWAALS = 239313.7752 EELEC = -2927982.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 19909.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712429.2665 EKtot = 462466.7498 EPtot = -2174896.0162 BOND = 19406.7040 ANGLE = 51766.5675 DIHED = 75726.1506 1-4 NB = 25077.0934 1-4 EEL = 341108.3291 VDWAALS = 240644.3028 EELEC = -2928625.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 19910.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712422.2111 EKtot = 462543.1848 EPtot = -2174965.3958 BOND = 19458.0774 ANGLE = 52046.1802 DIHED = 75519.2332 1-4 NB = 25029.4670 1-4 EEL = 340914.8191 VDWAALS = 239087.5012 EELEC = -2927020.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 19911.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712426.5212 EKtot = 462629.5711 EPtot = -2175056.0923 BOND = 19768.4406 ANGLE = 51758.3878 DIHED = 75582.0228 1-4 NB = 24940.8917 1-4 EEL = 341205.8394 VDWAALS = 240075.7374 EELEC = -2928387.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 19912.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712422.9444 EKtot = 462398.1661 EPtot = -2174821.1105 BOND = 19552.1564 ANGLE = 51536.7579 DIHED = 75616.2308 1-4 NB = 25073.3345 1-4 EEL = 341254.3715 VDWAALS = 240923.9480 EELEC = -2928777.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 19913.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712425.7069 EKtot = 462551.3751 EPtot = -2174977.0820 BOND = 19481.7392 ANGLE = 51910.8723 DIHED = 75677.3640 1-4 NB = 24987.7774 1-4 EEL = 341365.8067 VDWAALS = 238961.2120 EELEC = -2927361.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 19914.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712422.8493 EKtot = 462263.1080 EPtot = -2174685.9573 BOND = 19866.2252 ANGLE = 51797.2341 DIHED = 75807.9380 1-4 NB = 24890.1197 1-4 EEL = 340963.8740 VDWAALS = 241090.6275 EELEC = -2929101.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 19915.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712425.3175 EKtot = 462986.8990 EPtot = -2175412.2165 BOND = 19480.1791 ANGLE = 51975.2983 DIHED = 75725.9563 1-4 NB = 24901.8498 1-4 EEL = 341222.6830 VDWAALS = 239333.3406 EELEC = -2928051.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 19916.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712425.2343 EKtot = 462675.2507 EPtot = -2175100.4850 BOND = 19711.8325 ANGLE = 51868.1194 DIHED = 75657.0993 1-4 NB = 24879.5832 1-4 EEL = 341182.6540 VDWAALS = 241465.3259 EELEC = -2929865.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 19917.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712421.2052 EKtot = 462737.3970 EPtot = -2175158.6022 BOND = 19681.8465 ANGLE = 52059.6593 DIHED = 75548.2024 1-4 NB = 25006.2412 1-4 EEL = 341148.1399 VDWAALS = 240114.3932 EELEC = -2928717.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 19918.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -1712427.7919 EKtot = 463769.0060 EPtot = -2176196.7979 BOND = 19476.0003 ANGLE = 52011.7458 DIHED = 75751.9743 1-4 NB = 24920.1582 1-4 EEL = 341228.6705 VDWAALS = 239935.6709 EELEC = -2929521.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 19919.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712423.7806 EKtot = 463162.6618 EPtot = -2175586.4424 BOND = 19735.7063 ANGLE = 51988.7660 DIHED = 75892.6386 1-4 NB = 24914.4371 1-4 EEL = 340731.3412 VDWAALS = 239473.4889 EELEC = -2928322.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 19920.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712428.1288 EKtot = 462947.9238 EPtot = -2175376.0526 BOND = 19482.9691 ANGLE = 52006.0976 DIHED = 75795.4730 1-4 NB = 25129.1020 1-4 EEL = 341055.8429 VDWAALS = 239998.1000 EELEC = -2928843.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 19921.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712424.2348 EKtot = 462616.9662 EPtot = -2175041.2010 BOND = 19765.1264 ANGLE = 52027.6390 DIHED = 75812.8225 1-4 NB = 24965.6553 1-4 EEL = 340968.3588 VDWAALS = 239752.5960 EELEC = -2928333.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 19922.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -1712420.4060 EKtot = 461921.9650 EPtot = -2174342.3710 BOND = 19694.0507 ANGLE = 51806.3074 DIHED = 75746.5396 1-4 NB = 25096.6215 1-4 EEL = 341019.9382 VDWAALS = 241037.6477 EELEC = -2928743.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 19923.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712421.0660 EKtot = 462706.8990 EPtot = -2175127.9649 BOND = 19677.4610 ANGLE = 51845.8569 DIHED = 75578.8511 1-4 NB = 25024.1857 1-4 EEL = 340904.7686 VDWAALS = 239668.3336 EELEC = -2927827.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 19924.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -1712428.4459 EKtot = 463301.7989 EPtot = -2175730.2448 BOND = 19725.1030 ANGLE = 51716.7199 DIHED = 75602.8309 1-4 NB = 25110.5276 1-4 EEL = 341246.0418 VDWAALS = 240759.7935 EELEC = -2929891.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 19925.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712419.6326 EKtot = 462952.7887 EPtot = -2175372.4213 BOND = 19668.2368 ANGLE = 51812.7875 DIHED = 75744.9726 1-4 NB = 24984.3922 1-4 EEL = 341009.3558 VDWAALS = 240731.3148 EELEC = -2929323.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 19926.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712423.1838 EKtot = 462913.9639 EPtot = -2175337.1477 BOND = 19570.6788 ANGLE = 51783.9287 DIHED = 75702.4559 1-4 NB = 24946.0911 1-4 EEL = 341204.4215 VDWAALS = 241089.1417 EELEC = -2929633.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 19927.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712424.2378 EKtot = 462584.9859 EPtot = -2175009.2237 BOND = 19605.3315 ANGLE = 51784.3988 DIHED = 75621.9192 1-4 NB = 25083.0447 1-4 EEL = 341144.2668 VDWAALS = 241547.9134 EELEC = -2929796.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 19928.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712417.1834 EKtot = 463204.6455 EPtot = -2175621.8289 BOND = 19575.0433 ANGLE = 52100.7378 DIHED = 75793.1303 1-4 NB = 24932.2455 1-4 EEL = 341084.5172 VDWAALS = 240326.6648 EELEC = -2929434.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 19929.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -1712423.9753 EKtot = 463254.5228 EPtot = -2175678.4981 BOND = 19673.2061 ANGLE = 52027.8164 DIHED = 75742.1582 1-4 NB = 24997.5477 1-4 EEL = 341010.4008 VDWAALS = 240130.5918 EELEC = -2929260.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 19930.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712418.8935 EKtot = 462790.4977 EPtot = -2175209.3912 BOND = 19615.9136 ANGLE = 51958.1594 DIHED = 75687.8922 1-4 NB = 25050.9975 1-4 EEL = 341121.3201 VDWAALS = 240650.2898 EELEC = -2929293.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 19931.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712424.1293 EKtot = 462318.9832 EPtot = -2174743.1124 BOND = 19481.9485 ANGLE = 51792.9223 DIHED = 75785.7935 1-4 NB = 25004.4691 1-4 EEL = 341152.0011 VDWAALS = 240719.1656 EELEC = -2928679.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 19932.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712416.6314 EKtot = 462752.5027 EPtot = -2175169.1340 BOND = 19539.9132 ANGLE = 51944.7287 DIHED = 75669.6951 1-4 NB = 25065.1513 1-4 EEL = 341080.3464 VDWAALS = 240253.0448 EELEC = -2928722.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 19933.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712426.4257 EKtot = 462661.9106 EPtot = -2175088.3363 BOND = 19567.8961 ANGLE = 51957.9317 DIHED = 75842.4650 1-4 NB = 25007.4589 1-4 EEL = 341118.7357 VDWAALS = 239920.7205 EELEC = -2928503.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 19934.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712425.5427 EKtot = 462904.5596 EPtot = -2175330.1022 BOND = 19434.2889 ANGLE = 52311.4801 DIHED = 75779.7651 1-4 NB = 24994.8261 1-4 EEL = 340955.1920 VDWAALS = 240231.8077 EELEC = -2929037.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 19935.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712425.4999 EKtot = 462867.0413 EPtot = -2175292.5412 BOND = 19669.0780 ANGLE = 52286.6474 DIHED = 75785.1717 1-4 NB = 24931.6157 1-4 EEL = 341254.3026 VDWAALS = 240068.5296 EELEC = -2929287.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 19936.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712423.4049 EKtot = 462655.6276 EPtot = -2175079.0325 BOND = 19810.2790 ANGLE = 52102.8756 DIHED = 75776.9512 1-4 NB = 24996.7416 1-4 EEL = 340967.1981 VDWAALS = 240464.0851 EELEC = -2929197.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 19937.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -1712429.6619 EKtot = 463424.6037 EPtot = -2175854.2656 BOND = 19538.4758 ANGLE = 52021.5190 DIHED = 75805.9408 1-4 NB = 25091.5206 1-4 EEL = 341415.2822 VDWAALS = 240860.2038 EELEC = -2930587.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 19938.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -1712421.8901 EKtot = 463394.2506 EPtot = -2175816.1407 BOND = 19741.2963 ANGLE = 52031.0067 DIHED = 75856.6796 1-4 NB = 24945.1213 1-4 EEL = 341175.9068 VDWAALS = 240520.3404 EELEC = -2930086.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 19939.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712420.4045 EKtot = 462796.7040 EPtot = -2175217.1084 BOND = 19781.6415 ANGLE = 51992.4540 DIHED = 75809.0548 1-4 NB = 24966.8637 1-4 EEL = 341109.4907 VDWAALS = 240059.9314 EELEC = -2928936.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 19940.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712419.4974 EKtot = 462700.0198 EPtot = -2175119.5172 BOND = 19707.5505 ANGLE = 52127.3319 DIHED = 75669.0898 1-4 NB = 24990.3421 1-4 EEL = 341100.4624 VDWAALS = 241099.9543 EELEC = -2929814.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 19941.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712419.0675 EKtot = 462616.6389 EPtot = -2175035.7064 BOND = 19727.4452 ANGLE = 51844.7463 DIHED = 75528.8286 1-4 NB = 25072.5588 1-4 EEL = 341292.7276 VDWAALS = 240540.3687 EELEC = -2929042.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 19942.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712421.3197 EKtot = 463085.4861 EPtot = -2175506.8057 BOND = 19665.8300 ANGLE = 51869.4461 DIHED = 75916.8555 1-4 NB = 25005.9689 1-4 EEL = 341096.2717 VDWAALS = 241314.6466 EELEC = -2930375.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 19943.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712415.6086 EKtot = 462760.9198 EPtot = -2175176.5284 BOND = 19645.3188 ANGLE = 52179.6373 DIHED = 75899.4514 1-4 NB = 25080.9278 1-4 EEL = 341068.1089 VDWAALS = 240478.6009 EELEC = -2929528.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 19944.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712418.7599 EKtot = 462513.4833 EPtot = -2174932.2432 BOND = 19697.7862 ANGLE = 52224.7465 DIHED = 75798.7809 1-4 NB = 25032.4199 1-4 EEL = 340853.3088 VDWAALS = 239557.5458 EELEC = -2928096.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 19945.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712416.9597 EKtot = 462522.4855 EPtot = -2174939.4453 BOND = 19931.9906 ANGLE = 52125.8171 DIHED = 75888.4750 1-4 NB = 25015.1024 1-4 EEL = 340840.0290 VDWAALS = 240371.9568 EELEC = -2929112.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 19946.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712419.6136 EKtot = 462351.9665 EPtot = -2174771.5801 BOND = 19419.3863 ANGLE = 52452.5257 DIHED = 75734.6999 1-4 NB = 25116.6210 1-4 EEL = 341044.3198 VDWAALS = 239843.5033 EELEC = -2928382.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 19947.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712422.5110 EKtot = 462338.0453 EPtot = -2174760.5563 BOND = 19784.8506 ANGLE = 51996.1976 DIHED = 75653.0411 1-4 NB = 25047.9644 1-4 EEL = 341101.9440 VDWAALS = 240710.5751 EELEC = -2929055.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 19948.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712425.2943 EKtot = 463317.3179 EPtot = -2175742.6122 BOND = 19786.4980 ANGLE = 51920.5114 DIHED = 75618.6365 1-4 NB = 25101.1167 1-4 EEL = 341264.0818 VDWAALS = 240229.9448 EELEC = -2929663.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 19949.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712418.5414 EKtot = 462782.9508 EPtot = -2175201.4922 BOND = 19519.5759 ANGLE = 52158.1198 DIHED = 75571.9150 1-4 NB = 25079.8607 1-4 EEL = 341108.5077 VDWAALS = 240004.3260 EELEC = -2928643.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 19950.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712415.7990 EKtot = 462195.0147 EPtot = -2174610.8137 BOND = 19684.8597 ANGLE = 51936.6853 DIHED = 75791.1748 1-4 NB = 25003.1108 1-4 EEL = 340866.1896 VDWAALS = 240939.2722 EELEC = -2928832.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 19951.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712419.6443 EKtot = 462372.3155 EPtot = -2174791.9598 BOND = 19614.7546 ANGLE = 51882.4692 DIHED = 75790.3681 1-4 NB = 25111.9301 1-4 EEL = 341017.8887 VDWAALS = 241633.0345 EELEC = -2929842.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 19952.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712415.3804 EKtot = 462389.1723 EPtot = -2174804.5528 BOND = 19758.0528 ANGLE = 51703.1186 DIHED = 75809.7918 1-4 NB = 25075.5618 1-4 EEL = 341261.7813 VDWAALS = 239845.5286 EELEC = -2928258.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 19953.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712416.7131 EKtot = 462411.3949 EPtot = -2174828.1080 BOND = 19578.2411 ANGLE = 52132.4589 DIHED = 75879.9742 1-4 NB = 25009.3781 1-4 EEL = 341222.2521 VDWAALS = 238996.4239 EELEC = -2927646.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 19954.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712419.2961 EKtot = 462104.4677 EPtot = -2174523.7639 BOND = 19520.7953 ANGLE = 51908.7103 DIHED = 75769.3700 1-4 NB = 25076.8362 1-4 EEL = 341270.2135 VDWAALS = 240040.7313 EELEC = -2928110.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 19955.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -1712426.5548 EKtot = 463540.7239 EPtot = -2175967.2787 BOND = 19563.7315 ANGLE = 51997.4137 DIHED = 75708.4544 1-4 NB = 25029.3318 1-4 EEL = 341037.9418 VDWAALS = 239383.8312 EELEC = -2928687.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 19956.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -1712427.3998 EKtot = 463359.7651 EPtot = -2175787.1649 BOND = 19648.8050 ANGLE = 51835.3198 DIHED = 75811.6815 1-4 NB = 24975.1602 1-4 EEL = 340956.8821 VDWAALS = 240815.2893 EELEC = -2929830.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 19957.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712421.2446 EKtot = 463112.2899 EPtot = -2175533.5345 BOND = 19607.5588 ANGLE = 51971.5963 DIHED = 75768.4310 1-4 NB = 24994.7052 1-4 EEL = 341187.0090 VDWAALS = 241248.2715 EELEC = -2930311.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 19958.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712421.5908 EKtot = 463109.5436 EPtot = -2175531.1344 BOND = 19396.4504 ANGLE = 51990.7901 DIHED = 75763.8939 1-4 NB = 25021.5129 1-4 EEL = 341259.2507 VDWAALS = 239758.4343 EELEC = -2928721.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 19959.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712418.9069 EKtot = 462762.0800 EPtot = -2175180.9869 BOND = 19490.0244 ANGLE = 52253.5494 DIHED = 75729.7748 1-4 NB = 24902.4456 1-4 EEL = 341115.4006 VDWAALS = 240779.0742 EELEC = -2929451.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 19960.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712420.0214 EKtot = 462583.9911 EPtot = -2175004.0125 BOND = 19696.2264 ANGLE = 51964.0445 DIHED = 75697.7133 1-4 NB = 25027.0489 1-4 EEL = 341144.2318 VDWAALS = 239963.9477 EELEC = -2928497.2250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 19961.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -1712424.5413 EKtot = 463623.2560 EPtot = -2176047.7973 BOND = 19632.9904 ANGLE = 51898.5722 DIHED = 75824.5447 1-4 NB = 24921.5847 1-4 EEL = 341033.2994 VDWAALS = 240810.4485 EELEC = -2930169.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 19962.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712420.6542 EKtot = 462213.5854 EPtot = -2174634.2396 BOND = 19395.4544 ANGLE = 51991.6314 DIHED = 75824.3135 1-4 NB = 25110.6583 1-4 EEL = 341084.9268 VDWAALS = 240609.2862 EELEC = -2928650.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 19963.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712420.4595 EKtot = 463187.1207 EPtot = -2175607.5801 BOND = 19449.1915 ANGLE = 51994.7005 DIHED = 75700.6939 1-4 NB = 25061.4708 1-4 EEL = 340964.2070 VDWAALS = 239779.6915 EELEC = -2928557.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 19964.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712420.8948 EKtot = 462828.4664 EPtot = -2175249.3612 BOND = 19803.5254 ANGLE = 51811.6462 DIHED = 75765.8932 1-4 NB = 24925.6237 1-4 EEL = 341115.5424 VDWAALS = 240661.9012 EELEC = -2929333.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 19965.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712417.0151 EKtot = 462589.5850 EPtot = -2175006.6002 BOND = 19543.8163 ANGLE = 51623.1082 DIHED = 75669.2845 1-4 NB = 25037.5238 1-4 EEL = 341127.3389 VDWAALS = 240724.7570 EELEC = -2928732.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 19966.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712417.5944 EKtot = 462730.2216 EPtot = -2175147.8160 BOND = 19657.1553 ANGLE = 51808.6061 DIHED = 75777.1601 1-4 NB = 25179.9010 1-4 EEL = 341222.7235 VDWAALS = 240732.7433 EELEC = -2929526.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 19967.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712420.4836 EKtot = 462873.8476 EPtot = -2175294.3312 BOND = 19705.6047 ANGLE = 51782.7781 DIHED = 75589.2865 1-4 NB = 25046.7408 1-4 EEL = 341134.6267 VDWAALS = 241102.3695 EELEC = -2929655.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 19968.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712423.0740 EKtot = 462851.1808 EPtot = -2175274.2548 BOND = 19626.9284 ANGLE = 51758.5911 DIHED = 75784.5507 1-4 NB = 25022.9004 1-4 EEL = 341085.4364 VDWAALS = 241301.1476 EELEC = -2929853.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 19969.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712420.5863 EKtot = 462812.9092 EPtot = -2175233.4955 BOND = 19335.1634 ANGLE = 52137.2997 DIHED = 75741.6589 1-4 NB = 24969.7064 1-4 EEL = 341138.4213 VDWAALS = 240091.0723 EELEC = -2928646.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 19970.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712421.5066 EKtot = 462898.0583 EPtot = -2175319.5649 BOND = 19794.5418 ANGLE = 51812.8567 DIHED = 75658.8198 1-4 NB = 24861.6382 1-4 EEL = 341076.5223 VDWAALS = 240639.0135 EELEC = -2929162.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 19971.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712420.8514 EKtot = 463155.7636 EPtot = -2175576.6149 BOND = 19693.6859 ANGLE = 51879.0298 DIHED = 75746.4035 1-4 NB = 25031.4585 1-4 EEL = 341216.5929 VDWAALS = 240019.9519 EELEC = -2929163.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 19972.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712430.3635 EKtot = 463228.1510 EPtot = -2175658.5145 BOND = 19402.7685 ANGLE = 51776.3113 DIHED = 75649.7275 1-4 NB = 25013.7211 1-4 EEL = 341320.8564 VDWAALS = 240031.0509 EELEC = -2928852.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 19973.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712420.2228 EKtot = 462816.2141 EPtot = -2175236.4369 BOND = 19513.1301 ANGLE = 52100.4942 DIHED = 75570.9045 1-4 NB = 25047.2379 1-4 EEL = 341242.5591 VDWAALS = 239757.8774 EELEC = -2928468.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 19974.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712425.0136 EKtot = 462735.3786 EPtot = -2175160.3922 BOND = 19664.2750 ANGLE = 51941.8700 DIHED = 75828.6759 1-4 NB = 24983.3390 1-4 EEL = 341067.7434 VDWAALS = 241086.2551 EELEC = -2929732.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 19975.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712425.6544 EKtot = 463078.1273 EPtot = -2175503.7817 BOND = 19473.2636 ANGLE = 51935.6127 DIHED = 75757.5964 1-4 NB = 25180.1934 1-4 EEL = 341195.2107 VDWAALS = 239597.7236 EELEC = -2928643.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 19976.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712419.7894 EKtot = 462790.2089 EPtot = -2175209.9982 BOND = 19871.3041 ANGLE = 51772.9755 DIHED = 75834.7552 1-4 NB = 25085.9078 1-4 EEL = 341355.9130 VDWAALS = 240971.3234 EELEC = -2930102.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 19977.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712426.1169 EKtot = 463163.7310 EPtot = -2175589.8479 BOND = 19652.0842 ANGLE = 51819.9147 DIHED = 75738.6704 1-4 NB = 25011.1744 1-4 EEL = 340918.1160 VDWAALS = 240699.5136 EELEC = -2929429.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 19978.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712428.9375 EKtot = 462843.5171 EPtot = -2175272.4546 BOND = 19460.7134 ANGLE = 51796.2586 DIHED = 75646.3082 1-4 NB = 25086.8749 1-4 EEL = 341382.1097 VDWAALS = 238383.7075 EELEC = -2927028.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 19979.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712420.6648 EKtot = 462422.3785 EPtot = -2174843.0433 BOND = 19525.8197 ANGLE = 51989.9725 DIHED = 75647.3320 1-4 NB = 25075.4720 1-4 EEL = 341272.9199 VDWAALS = 240301.1863 EELEC = -2928655.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 19980.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -1712423.2587 EKtot = 462163.5350 EPtot = -2174586.7937 BOND = 19778.9112 ANGLE = 52009.0128 DIHED = 75672.0186 1-4 NB = 25027.1671 1-4 EEL = 341108.8640 VDWAALS = 239628.5383 EELEC = -2927811.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 19981.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -1712427.4780 EKtot = 463518.5197 EPtot = -2175945.9978 BOND = 19543.5615 ANGLE = 52087.0195 DIHED = 75938.1004 1-4 NB = 24892.8435 1-4 EEL = 341143.2986 VDWAALS = 240540.5715 EELEC = -2930091.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 19982.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712427.0168 EKtot = 462147.5362 EPtot = -2174574.5530 BOND = 19572.9581 ANGLE = 52028.2599 DIHED = 75768.3824 1-4 NB = 25070.1290 1-4 EEL = 341153.2185 VDWAALS = 239587.8196 EELEC = -2927755.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 19983.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712421.7460 EKtot = 462843.7746 EPtot = -2175265.5206 BOND = 19513.3853 ANGLE = 52097.0698 DIHED = 75590.2163 1-4 NB = 25045.4728 1-4 EEL = 341350.8303 VDWAALS = 241257.8128 EELEC = -2930120.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 19984.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712426.3982 EKtot = 462815.0584 EPtot = -2175241.4566 BOND = 19567.5485 ANGLE = 52023.0316 DIHED = 75694.4578 1-4 NB = 24946.5564 1-4 EEL = 340997.1500 VDWAALS = 239854.6850 EELEC = -2928324.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 19985.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712422.6372 EKtot = 462845.3887 EPtot = -2175268.0259 BOND = 19645.5861 ANGLE = 51613.9740 DIHED = 75621.0788 1-4 NB = 25138.8988 1-4 EEL = 341160.1602 VDWAALS = 240102.7924 EELEC = -2928550.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 19986.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712420.8018 EKtot = 462151.7331 EPtot = -2174572.5349 BOND = 19618.2978 ANGLE = 52134.2033 DIHED = 75655.0585 1-4 NB = 25042.4772 1-4 EEL = 340999.8424 VDWAALS = 240647.5485 EELEC = -2928669.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 19987.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712426.1528 EKtot = 462728.4389 EPtot = -2175154.5916 BOND = 19535.2681 ANGLE = 51468.4661 DIHED = 75642.0836 1-4 NB = 25033.9748 1-4 EEL = 341198.7270 VDWAALS = 241005.0931 EELEC = -2929038.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 19988.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712420.6423 EKtot = 462246.9641 EPtot = -2174667.6064 BOND = 19525.9156 ANGLE = 51740.0320 DIHED = 75767.9812 1-4 NB = 24981.5141 1-4 EEL = 340977.5343 VDWAALS = 239840.2895 EELEC = -2927500.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 19989.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712421.8508 EKtot = 463057.3140 EPtot = -2175479.1648 BOND = 19736.9850 ANGLE = 51793.1641 DIHED = 75519.9734 1-4 NB = 25036.2465 1-4 EEL = 340959.3560 VDWAALS = 240715.8103 EELEC = -2929240.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 19990.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712426.9747 EKtot = 462644.7975 EPtot = -2175071.7722 BOND = 19644.0584 ANGLE = 51582.9136 DIHED = 75736.5630 1-4 NB = 25155.5947 1-4 EEL = 341355.7280 VDWAALS = 240566.0882 EELEC = -2929112.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 19991.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712423.0492 EKtot = 462490.5751 EPtot = -2174913.6242 BOND = 19531.4488 ANGLE = 51916.7648 DIHED = 75871.0656 1-4 NB = 25001.9256 1-4 EEL = 340947.4401 VDWAALS = 239879.5646 EELEC = -2928061.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 19992.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712427.5147 EKtot = 463052.7420 EPtot = -2175480.2568 BOND = 19399.0487 ANGLE = 52001.2726 DIHED = 75587.7573 1-4 NB = 24974.5485 1-4 EEL = 341263.1414 VDWAALS = 240697.8157 EELEC = -2929403.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 19993.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712423.9331 EKtot = 462926.8765 EPtot = -2175350.8096 BOND = 19705.5400 ANGLE = 52130.3218 DIHED = 75687.1251 1-4 NB = 24897.0218 1-4 EEL = 341073.4231 VDWAALS = 239533.1164 EELEC = -2928377.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 19994.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712430.4629 EKtot = 462479.5523 EPtot = -2174910.0153 BOND = 19344.9901 ANGLE = 51840.0572 DIHED = 75744.4114 1-4 NB = 25066.9988 1-4 EEL = 341080.9973 VDWAALS = 239751.1147 EELEC = -2927738.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 19995.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712425.1854 EKtot = 462792.8791 EPtot = -2175218.0645 BOND = 19526.4096 ANGLE = 51772.2713 DIHED = 75745.3118 1-4 NB = 25117.7088 1-4 EEL = 341319.7407 VDWAALS = 239987.3252 EELEC = -2928686.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 19996.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712420.8618 EKtot = 462506.0543 EPtot = -2174926.9161 BOND = 19452.6323 ANGLE = 51914.4281 DIHED = 75614.2926 1-4 NB = 25074.7053 1-4 EEL = 341195.8125 VDWAALS = 239844.5991 EELEC = -2928023.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 19997.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712419.5826 EKtot = 463046.4746 EPtot = -2175466.0571 BOND = 19695.0730 ANGLE = 52050.5927 DIHED = 75614.5740 1-4 NB = 25002.0253 1-4 EEL = 341254.3021 VDWAALS = 239785.2898 EELEC = -2928867.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 19998.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712424.9619 EKtot = 462518.2604 EPtot = -2174943.2223 BOND = 19731.5788 ANGLE = 52056.6465 DIHED = 75818.3305 1-4 NB = 24929.2034 1-4 EEL = 340901.4088 VDWAALS = 241064.5743 EELEC = -2929444.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 19999.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712427.9332 EKtot = 462692.1461 EPtot = -2175120.0793 BOND = 19558.8993 ANGLE = 51954.2299 DIHED = 75908.0057 1-4 NB = 25178.3148 1-4 EEL = 341142.7317 VDWAALS = 240398.2475 EELEC = -2929260.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 20000.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712420.7747 EKtot = 462375.3226 EPtot = -2174796.0973 BOND = 19623.1292 ANGLE = 52086.0650 DIHED = 75777.5808 1-4 NB = 24986.2190 1-4 EEL = 341060.5295 VDWAALS = 240891.8194 EELEC = -2929221.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 20001.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712423.8164 EKtot = 462332.4795 EPtot = -2174756.2959 BOND = 19733.3447 ANGLE = 52246.0921 DIHED = 75667.4628 1-4 NB = 24832.6621 1-4 EEL = 341060.6018 VDWAALS = 238667.1647 EELEC = -2926963.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 20002.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -1712425.3710 EKtot = 463496.2660 EPtot = -2175921.6369 BOND = 19568.1053 ANGLE = 51882.3689 DIHED = 75733.6497 1-4 NB = 25062.6437 1-4 EEL = 341207.7686 VDWAALS = 238135.9567 EELEC = -2927512.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 20003.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712423.3697 EKtot = 462778.8947 EPtot = -2175202.2643 BOND = 19701.2827 ANGLE = 52087.1619 DIHED = 75841.9967 1-4 NB = 25050.1592 1-4 EEL = 340978.7375 VDWAALS = 240174.1676 EELEC = -2929035.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 20004.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712417.1344 EKtot = 463076.0261 EPtot = -2175493.1605 BOND = 19750.3684 ANGLE = 51936.6734 DIHED = 75750.5615 1-4 NB = 24895.9433 1-4 EEL = 340995.6271 VDWAALS = 240579.2158 EELEC = -2929401.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 20005.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712422.8989 EKtot = 463174.2341 EPtot = -2175597.1329 BOND = 19698.8661 ANGLE = 52152.1774 DIHED = 75683.8166 1-4 NB = 24995.6860 1-4 EEL = 340945.7071 VDWAALS = 240340.9791 EELEC = -2929414.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 20006.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712423.8517 EKtot = 462606.8544 EPtot = -2175030.7061 BOND = 19694.9681 ANGLE = 51644.7415 DIHED = 75821.6962 1-4 NB = 25246.5268 1-4 EEL = 341480.4754 VDWAALS = 240342.8414 EELEC = -2929261.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 20007.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712423.5060 EKtot = 462949.0970 EPtot = -2175372.6030 BOND = 19516.0974 ANGLE = 51828.8298 DIHED = 75821.0250 1-4 NB = 25083.7538 1-4 EEL = 340733.8359 VDWAALS = 241971.6229 EELEC = -2930327.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 20008.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712422.9619 EKtot = 462430.0210 EPtot = -2174852.9828 BOND = 19478.8810 ANGLE = 52371.0480 DIHED = 75742.7556 1-4 NB = 25134.2951 1-4 EEL = 341147.3225 VDWAALS = 240519.4869 EELEC = -2929246.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 20009.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712419.0845 EKtot = 462672.2252 EPtot = -2175091.3098 BOND = 19608.7484 ANGLE = 52148.4800 DIHED = 75705.6284 1-4 NB = 24975.6585 1-4 EEL = 340946.4019 VDWAALS = 240230.3650 EELEC = -2928706.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 20010.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712424.7685 EKtot = 462708.1463 EPtot = -2175132.9148 BOND = 19403.2938 ANGLE = 51849.5960 DIHED = 75569.6298 1-4 NB = 25142.2707 1-4 EEL = 341216.4957 VDWAALS = 240718.4291 EELEC = -2929032.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 20011.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712419.7956 EKtot = 462392.8395 EPtot = -2174812.6350 BOND = 19493.1080 ANGLE = 52446.9862 DIHED = 75888.8646 1-4 NB = 25089.0888 1-4 EEL = 341170.8043 VDWAALS = 241447.9582 EELEC = -2930349.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 20012.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712423.8304 EKtot = 462679.3363 EPtot = -2175103.1668 BOND = 19622.7391 ANGLE = 52069.1272 DIHED = 75707.3238 1-4 NB = 25042.5604 1-4 EEL = 341345.1051 VDWAALS = 239745.7737 EELEC = -2928635.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 20013.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -1712422.0446 EKtot = 461551.5075 EPtot = -2173973.5520 BOND = 19573.7776 ANGLE = 51863.4076 DIHED = 75691.8145 1-4 NB = 25112.1220 1-4 EEL = 341377.6545 VDWAALS = 239680.1678 EELEC = -2927272.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 20014.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712420.2428 EKtot = 463029.5798 EPtot = -2175449.8226 BOND = 19575.4536 ANGLE = 52179.2997 DIHED = 75691.3926 1-4 NB = 24998.4172 1-4 EEL = 341154.8535 VDWAALS = 239407.1727 EELEC = -2928456.4120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 20015.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712428.3495 EKtot = 463298.3091 EPtot = -2175726.6587 BOND = 19439.7797 ANGLE = 51624.4297 DIHED = 75736.3564 1-4 NB = 25090.1957 1-4 EEL = 341200.3484 VDWAALS = 240934.2444 EELEC = -2929752.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 20016.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712423.5623 EKtot = 461989.3875 EPtot = -2174412.9497 BOND = 19621.9257 ANGLE = 51811.3592 DIHED = 75661.6195 1-4 NB = 25070.7856 1-4 EEL = 341395.4471 VDWAALS = 239526.1420 EELEC = -2927500.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 20017.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712425.9160 EKtot = 462597.7806 EPtot = -2175023.6967 BOND = 19507.2636 ANGLE = 52056.6243 DIHED = 75643.9707 1-4 NB = 25014.5460 1-4 EEL = 341047.9501 VDWAALS = 239506.5906 EELEC = -2927800.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 20018.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712425.5215 EKtot = 462814.1437 EPtot = -2175239.6652 BOND = 19363.6765 ANGLE = 51846.9336 DIHED = 75777.5226 1-4 NB = 25087.9212 1-4 EEL = 341361.1335 VDWAALS = 241235.1859 EELEC = -2929912.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 20019.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712422.2612 EKtot = 462559.2893 EPtot = -2174981.5506 BOND = 19561.3356 ANGLE = 51587.6663 DIHED = 75765.8320 1-4 NB = 25226.1039 1-4 EEL = 341322.4785 VDWAALS = 239130.1675 EELEC = -2927575.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 20020.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712422.6611 EKtot = 462808.9184 EPtot = -2175231.5795 BOND = 19646.2164 ANGLE = 51860.6356 DIHED = 75543.7797 1-4 NB = 25082.0531 1-4 EEL = 341481.5762 VDWAALS = 239094.1370 EELEC = -2927939.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 20021.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712417.7934 EKtot = 462944.4968 EPtot = -2175362.2902 BOND = 19661.1302 ANGLE = 51686.7943 DIHED = 75759.3845 1-4 NB = 25149.1035 1-4 EEL = 341376.0707 VDWAALS = 239530.9873 EELEC = -2928525.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 20022.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712411.2285 EKtot = 462207.4435 EPtot = -2174618.6720 BOND = 19592.9008 ANGLE = 52074.5043 DIHED = 75625.8605 1-4 NB = 25202.1348 1-4 EEL = 341147.4997 VDWAALS = 240252.6332 EELEC = -2928514.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 20023.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -1712416.4021 EKtot = 461691.0141 EPtot = -2174107.4161 BOND = 19707.0628 ANGLE = 52188.8085 DIHED = 75625.0480 1-4 NB = 25016.1759 1-4 EEL = 340934.4619 VDWAALS = 240751.3936 EELEC = -2928330.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 20024.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712423.0853 EKtot = 462882.0195 EPtot = -2175305.1048 BOND = 19640.6394 ANGLE = 51894.0042 DIHED = 75756.3615 1-4 NB = 25128.0993 1-4 EEL = 341201.8976 VDWAALS = 239361.5173 EELEC = -2928287.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 20025.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -1712421.0957 EKtot = 461683.8557 EPtot = -2174104.9514 BOND = 19510.6095 ANGLE = 51944.4639 DIHED = 75680.5073 1-4 NB = 25166.9092 1-4 EEL = 341371.4753 VDWAALS = 241226.9293 EELEC = -2929005.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 20026.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712424.9122 EKtot = 463077.3958 EPtot = -2175502.3079 BOND = 19621.1650 ANGLE = 51945.5704 DIHED = 75616.6696 1-4 NB = 25165.3753 1-4 EEL = 341226.6623 VDWAALS = 239950.7774 EELEC = -2929028.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 20027.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712421.1746 EKtot = 462489.3985 EPtot = -2174910.5732 BOND = 19522.7353 ANGLE = 52321.8847 DIHED = 75796.5295 1-4 NB = 25014.7667 1-4 EEL = 340996.8589 VDWAALS = 239905.5163 EELEC = -2928468.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 20028.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712423.2823 EKtot = 462562.8233 EPtot = -2174986.1056 BOND = 19582.7344 ANGLE = 51723.0179 DIHED = 75736.9559 1-4 NB = 25257.4995 1-4 EEL = 341424.9183 VDWAALS = 240545.1517 EELEC = -2929256.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 20029.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712429.6178 EKtot = 462769.6725 EPtot = -2175199.2903 BOND = 19564.7507 ANGLE = 51845.4576 DIHED = 75810.2121 1-4 NB = 25042.6253 1-4 EEL = 340976.6314 VDWAALS = 239816.7433 EELEC = -2928255.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 20030.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712424.6956 EKtot = 463110.9340 EPtot = -2175535.6295 BOND = 19650.7119 ANGLE = 51939.7780 DIHED = 75507.5230 1-4 NB = 25099.2186 1-4 EEL = 341089.8609 VDWAALS = 239684.7973 EELEC = -2928507.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 20031.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712421.0012 EKtot = 462460.9460 EPtot = -2174881.9472 BOND = 19765.5115 ANGLE = 51764.3092 DIHED = 75661.5610 1-4 NB = 24965.2967 1-4 EEL = 340977.2166 VDWAALS = 239727.9140 EELEC = -2927743.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 20032.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712423.2396 EKtot = 462765.4605 EPtot = -2175188.7002 BOND = 19664.0871 ANGLE = 51670.9190 DIHED = 75706.0522 1-4 NB = 25087.1307 1-4 EEL = 341123.1527 VDWAALS = 239521.4461 EELEC = -2927961.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 20033.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712422.9810 EKtot = 463086.7713 EPtot = -2175509.7523 BOND = 19614.0373 ANGLE = 51526.7217 DIHED = 75808.0731 1-4 NB = 25099.3661 1-4 EEL = 341237.9463 VDWAALS = 240436.2415 EELEC = -2929232.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 20034.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712426.3952 EKtot = 462297.4845 EPtot = -2174723.8797 BOND = 19458.2484 ANGLE = 51902.3513 DIHED = 75636.9780 1-4 NB = 25132.0265 1-4 EEL = 341312.2118 VDWAALS = 238648.6424 EELEC = -2926814.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 20035.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712425.6269 EKtot = 462348.2848 EPtot = -2174773.9117 BOND = 19539.2645 ANGLE = 52120.0153 DIHED = 75750.6072 1-4 NB = 25001.1340 1-4 EEL = 341049.8862 VDWAALS = 239378.2127 EELEC = -2927613.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 20036.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -1712425.0731 EKtot = 463688.0802 EPtot = -2176113.1533 BOND = 19349.0353 ANGLE = 52143.0303 DIHED = 75794.5268 1-4 NB = 25041.4663 1-4 EEL = 341096.8029 VDWAALS = 240924.3712 EELEC = -2930462.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 20037.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712423.0248 EKtot = 463219.0577 EPtot = -2175642.0825 BOND = 19569.2846 ANGLE = 51934.2088 DIHED = 75762.5758 1-4 NB = 25016.7188 1-4 EEL = 341246.4259 VDWAALS = 241215.8476 EELEC = -2930387.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 20038.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712423.6642 EKtot = 462510.0539 EPtot = -2174933.7181 BOND = 19633.5867 ANGLE = 51724.9760 DIHED = 75713.6487 1-4 NB = 25076.5504 1-4 EEL = 341341.1588 VDWAALS = 241284.5843 EELEC = -2929708.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 20039.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712428.5054 EKtot = 463325.0711 EPtot = -2175753.5765 BOND = 19507.0490 ANGLE = 51669.3399 DIHED = 75710.0198 1-4 NB = 25035.0142 1-4 EEL = 341193.5398 VDWAALS = 240666.9957 EELEC = -2929535.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 20040.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712421.5724 EKtot = 462356.0511 EPtot = -2174777.6235 BOND = 19488.4223 ANGLE = 51859.7184 DIHED = 75733.1491 1-4 NB = 25131.7225 1-4 EEL = 341077.1433 VDWAALS = 240140.0174 EELEC = -2928207.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 20041.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712421.6773 EKtot = 462588.4198 EPtot = -2175010.0970 BOND = 19517.8321 ANGLE = 51882.7626 DIHED = 75602.5032 1-4 NB = 25029.6245 1-4 EEL = 341136.7410 VDWAALS = 241307.0686 EELEC = -2929486.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 20042.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712421.7027 EKtot = 463000.4764 EPtot = -2175422.1791 BOND = 19324.8001 ANGLE = 51764.3138 DIHED = 75643.4389 1-4 NB = 25042.7747 1-4 EEL = 341452.1797 VDWAALS = 239505.6284 EELEC = -2928155.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 20043.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712423.8834 EKtot = 462358.1815 EPtot = -2174782.0649 BOND = 19662.5428 ANGLE = 51661.4687 DIHED = 75646.9317 1-4 NB = 25180.7043 1-4 EEL = 340996.7124 VDWAALS = 240503.7632 EELEC = -2928434.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 20044.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712419.5082 EKtot = 462733.6115 EPtot = -2175153.1197 BOND = 19765.1716 ANGLE = 51815.8414 DIHED = 75622.0250 1-4 NB = 25046.8414 1-4 EEL = 341122.2832 VDWAALS = 239373.5092 EELEC = -2927898.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 20045.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712418.4505 EKtot = 462466.6030 EPtot = -2174885.0535 BOND = 19584.1349 ANGLE = 51859.5218 DIHED = 75692.4100 1-4 NB = 25173.6670 1-4 EEL = 341294.3570 VDWAALS = 240210.7204 EELEC = -2928699.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 20046.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712420.2371 EKtot = 463072.8325 EPtot = -2175493.0696 BOND = 19426.3231 ANGLE = 51873.8229 DIHED = 75644.1950 1-4 NB = 25031.3754 1-4 EEL = 341290.8109 VDWAALS = 239331.4476 EELEC = -2928091.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 20047.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712422.2478 EKtot = 462603.0281 EPtot = -2175025.2759 BOND = 19585.7819 ANGLE = 51871.9029 DIHED = 75616.5273 1-4 NB = 25006.2602 1-4 EEL = 341207.2586 VDWAALS = 240115.5249 EELEC = -2928428.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 20048.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712422.6068 EKtot = 462386.9635 EPtot = -2174809.5703 BOND = 19562.3885 ANGLE = 52162.7812 DIHED = 75679.9735 1-4 NB = 25082.3522 1-4 EEL = 341257.1396 VDWAALS = 239290.5758 EELEC = -2927844.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 20049.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712427.2090 EKtot = 463256.2796 EPtot = -2175683.4886 BOND = 19413.5482 ANGLE = 51632.2344 DIHED = 75668.0025 1-4 NB = 25079.9728 1-4 EEL = 341102.2460 VDWAALS = 240795.3512 EELEC = -2929374.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 20050.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712424.2575 EKtot = 462614.8896 EPtot = -2175039.1472 BOND = 19706.8487 ANGLE = 51803.9661 DIHED = 75763.5251 1-4 NB = 24947.2000 1-4 EEL = 341042.3398 VDWAALS = 241084.6465 EELEC = -2929387.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 20051.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712429.4159 EKtot = 462024.4687 EPtot = -2174453.8845 BOND = 19693.2640 ANGLE = 51711.1989 DIHED = 75758.2331 1-4 NB = 24979.1766 1-4 EEL = 341097.6829 VDWAALS = 239755.1410 EELEC = -2927448.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 20052.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -1712423.5333 EKtot = 461789.0757 EPtot = -2174212.6090 BOND = 19814.8845 ANGLE = 51613.1512 DIHED = 75821.4781 1-4 NB = 25003.7294 1-4 EEL = 341218.9084 VDWAALS = 239510.3306 EELEC = -2927195.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 20053.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712428.9191 EKtot = 462240.7380 EPtot = -2174669.6571 BOND = 19593.0986 ANGLE = 51707.3739 DIHED = 75621.4037 1-4 NB = 25000.6713 1-4 EEL = 340814.2352 VDWAALS = 238753.5977 EELEC = -2926160.0375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 20054.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712424.9654 EKtot = 462433.3770 EPtot = -2174858.3424 BOND = 19637.5209 ANGLE = 51560.8023 DIHED = 75699.6909 1-4 NB = 25009.9302 1-4 EEL = 341134.8825 VDWAALS = 239550.8449 EELEC = -2927452.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 20055.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712428.4456 EKtot = 462526.3760 EPtot = -2174954.8216 BOND = 19401.4737 ANGLE = 51325.8469 DIHED = 75689.7724 1-4 NB = 25026.2114 1-4 EEL = 341483.0303 VDWAALS = 239621.5461 EELEC = -2927502.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 20056.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712419.9248 EKtot = 462825.1530 EPtot = -2175245.0777 BOND = 19846.5529 ANGLE = 51807.5675 DIHED = 75760.0534 1-4 NB = 25001.4066 1-4 EEL = 340895.1469 VDWAALS = 239595.9307 EELEC = -2928151.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 20057.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712424.0761 EKtot = 462522.1905 EPtot = -2174946.2666 BOND = 19577.4490 ANGLE = 51749.8140 DIHED = 75866.4145 1-4 NB = 24961.0460 1-4 EEL = 341178.9376 VDWAALS = 238774.0925 EELEC = -2927054.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 20058.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712427.6711 EKtot = 462134.7561 EPtot = -2174562.4272 BOND = 19481.7055 ANGLE = 51825.1441 DIHED = 75709.2732 1-4 NB = 24982.3324 1-4 EEL = 341150.4025 VDWAALS = 240067.4686 EELEC = -2927778.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 20059.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -1712421.3658 EKtot = 461860.4281 EPtot = -2174281.7939 BOND = 19595.7731 ANGLE = 51862.5620 DIHED = 75467.7338 1-4 NB = 25000.2160 1-4 EEL = 341139.9596 VDWAALS = 240505.2734 EELEC = -2927853.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 20060.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712426.0664 EKtot = 462935.6142 EPtot = -2175361.6806 BOND = 19574.4432 ANGLE = 51593.6507 DIHED = 75514.4186 1-4 NB = 24989.4474 1-4 EEL = 341107.2736 VDWAALS = 239982.2019 EELEC = -2928123.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 20061.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712426.9300 EKtot = 462519.0925 EPtot = -2174946.0226 BOND = 19465.0083 ANGLE = 51768.9623 DIHED = 75749.7374 1-4 NB = 24887.1867 1-4 EEL = 340915.7105 VDWAALS = 239703.6474 EELEC = -2927436.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 20062.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712426.8682 EKtot = 462695.0827 EPtot = -2175121.9509 BOND = 19419.5346 ANGLE = 51783.6937 DIHED = 75827.4238 1-4 NB = 25075.4439 1-4 EEL = 341099.2021 VDWAALS = 239646.7679 EELEC = -2927974.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 20063.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -1712422.1225 EKtot = 461806.6777 EPtot = -2174228.8002 BOND = 19441.4221 ANGLE = 52053.7137 DIHED = 75629.6359 1-4 NB = 25065.3265 1-4 EEL = 340932.6443 VDWAALS = 239176.9192 EELEC = -2926528.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 20064.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712418.6029 EKtot = 462416.6196 EPtot = -2174835.2226 BOND = 19401.6269 ANGLE = 51921.0539 DIHED = 75626.4998 1-4 NB = 25076.7909 1-4 EEL = 341175.0138 VDWAALS = 240455.6352 EELEC = -2928491.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 20065.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712423.4709 EKtot = 462329.3042 EPtot = -2174752.7752 BOND = 19518.7533 ANGLE = 51634.3961 DIHED = 75670.1992 1-4 NB = 25139.4374 1-4 EEL = 341193.1261 VDWAALS = 239516.9269 EELEC = -2927425.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 20066.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712424.2423 EKtot = 462616.9106 EPtot = -2175041.1529 BOND = 19516.4282 ANGLE = 51943.8815 DIHED = 75811.5331 1-4 NB = 24974.4385 1-4 EEL = 341052.7391 VDWAALS = 240151.4539 EELEC = -2928491.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 20067.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712418.8038 EKtot = 462121.9232 EPtot = -2174540.7270 BOND = 19549.6447 ANGLE = 51697.5813 DIHED = 75730.7394 1-4 NB = 25067.5751 1-4 EEL = 341147.0462 VDWAALS = 240227.4054 EELEC = -2927960.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 20068.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712418.9364 EKtot = 462513.1909 EPtot = -2174932.1273 BOND = 19662.3668 ANGLE = 51732.9567 DIHED = 75790.6966 1-4 NB = 25026.0300 1-4 EEL = 340963.3164 VDWAALS = 240769.0898 EELEC = -2928876.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 20069.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -1712420.4319 EKtot = 461760.4740 EPtot = -2174180.9059 BOND = 19600.9981 ANGLE = 51750.4012 DIHED = 75681.4737 1-4 NB = 25074.9090 1-4 EEL = 341105.5602 VDWAALS = 239285.2443 EELEC = -2926679.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 20070.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712423.1341 EKtot = 463043.5852 EPtot = -2175466.7193 BOND = 19389.6735 ANGLE = 51902.4910 DIHED = 75600.2203 1-4 NB = 25022.1118 1-4 EEL = 341170.3740 VDWAALS = 239404.6853 EELEC = -2927956.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 20071.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712421.8522 EKtot = 462840.1696 EPtot = -2175262.0218 BOND = 19489.0812 ANGLE = 51630.2464 DIHED = 75663.2875 1-4 NB = 25051.4248 1-4 EEL = 341335.4166 VDWAALS = 240452.4162 EELEC = -2928883.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 20072.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712426.0682 EKtot = 463018.9720 EPtot = -2175445.0402 BOND = 19311.4792 ANGLE = 51717.8727 DIHED = 75771.1281 1-4 NB = 25100.3359 1-4 EEL = 341364.2003 VDWAALS = 239043.6434 EELEC = -2927753.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 20073.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712420.5160 EKtot = 463154.8285 EPtot = -2175575.3445 BOND = 19445.5390 ANGLE = 51946.9941 DIHED = 75892.6306 1-4 NB = 25039.4329 1-4 EEL = 341251.8801 VDWAALS = 239472.1027 EELEC = -2928623.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 20074.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712422.7961 EKtot = 462734.4858 EPtot = -2175157.2819 BOND = 19396.6897 ANGLE = 51884.5208 DIHED = 75606.4837 1-4 NB = 25085.5931 1-4 EEL = 341424.9159 VDWAALS = 240479.3159 EELEC = -2929034.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 20075.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712418.8647 EKtot = 462502.9454 EPtot = -2174921.8101 BOND = 19631.2088 ANGLE = 51789.0594 DIHED = 75662.7238 1-4 NB = 24962.7563 1-4 EEL = 341322.0226 VDWAALS = 239636.2451 EELEC = -2927925.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 20076.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712421.5239 EKtot = 462523.1830 EPtot = -2174944.7070 BOND = 19352.1348 ANGLE = 51787.1125 DIHED = 75771.8789 1-4 NB = 25011.5113 1-4 EEL = 341252.7716 VDWAALS = 238372.9842 EELEC = -2926493.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 20077.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712425.0867 EKtot = 463196.3934 EPtot = -2175621.4800 BOND = 19631.2796 ANGLE = 51927.4404 DIHED = 75725.3233 1-4 NB = 25018.5765 1-4 EEL = 341039.8349 VDWAALS = 239557.6115 EELEC = -2928521.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 20078.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712427.7781 EKtot = 462989.5672 EPtot = -2175417.3453 BOND = 19429.7537 ANGLE = 51945.7679 DIHED = 75577.8248 1-4 NB = 25027.5757 1-4 EEL = 341243.4941 VDWAALS = 239545.7937 EELEC = -2928187.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 20079.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712422.8782 EKtot = 462008.9997 EPtot = -2174431.8779 BOND = 19417.1178 ANGLE = 51986.5952 DIHED = 75529.2800 1-4 NB = 25128.0337 1-4 EEL = 341393.0907 VDWAALS = 241033.0022 EELEC = -2928918.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 20080.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712423.1999 EKtot = 462825.8112 EPtot = -2175249.0110 BOND = 19462.9944 ANGLE = 51773.8378 DIHED = 75591.0988 1-4 NB = 25122.0238 1-4 EEL = 341283.4867 VDWAALS = 240705.7460 EELEC = -2929188.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 20081.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712425.9393 EKtot = 463114.7521 EPtot = -2175540.6914 BOND = 19498.4255 ANGLE = 52023.5569 DIHED = 75670.7369 1-4 NB = 25008.3422 1-4 EEL = 341199.7416 VDWAALS = 239004.3505 EELEC = -2927945.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 20082.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712424.1878 EKtot = 462360.0260 EPtot = -2174784.2139 BOND = 19475.5151 ANGLE = 51924.0644 DIHED = 75673.0906 1-4 NB = 25091.3811 1-4 EEL = 340918.3983 VDWAALS = 239591.3549 EELEC = -2927458.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 20083.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712424.7385 EKtot = 463169.0809 EPtot = -2175593.8194 BOND = 19548.1992 ANGLE = 52060.1623 DIHED = 75686.8459 1-4 NB = 25114.1597 1-4 EEL = 341057.9800 VDWAALS = 240603.1283 EELEC = -2929664.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 20084.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712424.8930 EKtot = 462109.9868 EPtot = -2174534.8798 BOND = 19650.0910 ANGLE = 52081.2083 DIHED = 75697.2604 1-4 NB = 24967.9637 1-4 EEL = 340845.3259 VDWAALS = 239315.1941 EELEC = -2927091.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 20085.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712428.4942 EKtot = 462822.2075 EPtot = -2175250.7017 BOND = 19628.9001 ANGLE = 51841.7171 DIHED = 75782.9050 1-4 NB = 25135.6101 1-4 EEL = 341074.9019 VDWAALS = 239445.1391 EELEC = -2928159.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 20086.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712422.3916 EKtot = 462140.0704 EPtot = -2174562.4621 BOND = 19619.7500 ANGLE = 52318.2694 DIHED = 75702.6029 1-4 NB = 25083.2495 1-4 EEL = 341243.2240 VDWAALS = 239541.8695 EELEC = -2928071.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 20087.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712418.5684 EKtot = 463115.8941 EPtot = -2175534.4625 BOND = 19813.6203 ANGLE = 52122.4323 DIHED = 75624.2895 1-4 NB = 24959.8910 1-4 EEL = 341132.5385 VDWAALS = 241105.5952 EELEC = -2930292.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 20088.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712419.4687 EKtot = 462997.2043 EPtot = -2175416.6731 BOND = 19673.5517 ANGLE = 52061.0979 DIHED = 75732.3854 1-4 NB = 24993.5585 1-4 EEL = 341051.0101 VDWAALS = 240153.3977 EELEC = -2929081.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 20089.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712414.6038 EKtot = 462374.5418 EPtot = -2174789.1457 BOND = 19596.6747 ANGLE = 52159.0307 DIHED = 75794.5384 1-4 NB = 25071.8408 1-4 EEL = 341167.2539 VDWAALS = 241543.8744 EELEC = -2930122.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 20090.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712424.8459 EKtot = 462843.9900 EPtot = -2175268.8359 BOND = 19760.7994 ANGLE = 52026.5448 DIHED = 75583.3697 1-4 NB = 24976.1344 1-4 EEL = 341019.3069 VDWAALS = 239725.6568 EELEC = -2928360.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 20091.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712422.8860 EKtot = 463279.6487 EPtot = -2175702.5347 BOND = 19698.1962 ANGLE = 52016.6555 DIHED = 75694.1670 1-4 NB = 24982.8044 1-4 EEL = 341356.6829 VDWAALS = 241428.2229 EELEC = -2930879.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 20092.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712422.3046 EKtot = 462567.6033 EPtot = -2174989.9079 BOND = 19661.6195 ANGLE = 52012.2350 DIHED = 75739.2107 1-4 NB = 25088.6092 1-4 EEL = 341114.1242 VDWAALS = 239551.3529 EELEC = -2928157.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 20093.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712425.3548 EKtot = 462866.9914 EPtot = -2175292.3462 BOND = 19459.8758 ANGLE = 52122.5627 DIHED = 75444.7133 1-4 NB = 25132.8733 1-4 EEL = 341001.1833 VDWAALS = 240733.9756 EELEC = -2929187.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 20094.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712424.6999 EKtot = 462366.2254 EPtot = -2174790.9253 BOND = 19704.2224 ANGLE = 51991.5855 DIHED = 75630.5561 1-4 NB = 25028.0338 1-4 EEL = 341415.3135 VDWAALS = 239645.6124 EELEC = -2928206.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 20095.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712423.4698 EKtot = 463079.4352 EPtot = -2175502.9050 BOND = 19687.5723 ANGLE = 52227.8933 DIHED = 75719.2555 1-4 NB = 24976.9445 1-4 EEL = 341356.1094 VDWAALS = 241140.0521 EELEC = -2930610.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 20096.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712421.2196 EKtot = 462933.9160 EPtot = -2175355.1356 BOND = 19356.3307 ANGLE = 52072.9241 DIHED = 75740.0970 1-4 NB = 25036.1756 1-4 EEL = 341129.4345 VDWAALS = 239809.4327 EELEC = -2928499.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 20097.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712422.8849 EKtot = 462205.4239 EPtot = -2174628.3088 BOND = 19499.4298 ANGLE = 52005.3177 DIHED = 75763.8097 1-4 NB = 25033.8134 1-4 EEL = 341225.8371 VDWAALS = 238980.7938 EELEC = -2927137.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 20098.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712420.3223 EKtot = 462418.2029 EPtot = -2174838.5252 BOND = 19696.5084 ANGLE = 52140.7943 DIHED = 75593.7256 1-4 NB = 25144.6751 1-4 EEL = 341227.3306 VDWAALS = 240787.1982 EELEC = -2929428.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 20099.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712419.8971 EKtot = 462515.5059 EPtot = -2174935.4030 BOND = 19690.1418 ANGLE = 51970.4026 DIHED = 75697.5042 1-4 NB = 25156.8860 1-4 EEL = 341166.4211 VDWAALS = 240374.5541 EELEC = -2928991.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 20100.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712421.9653 EKtot = 462667.4329 EPtot = -2175089.3982 BOND = 19695.8845 ANGLE = 52086.7757 DIHED = 75685.7082 1-4 NB = 25027.1719 1-4 EEL = 341348.2395 VDWAALS = 240913.9883 EELEC = -2929847.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 20101.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712427.1541 EKtot = 462657.8471 EPtot = -2175085.0013 BOND = 19676.2168 ANGLE = 51932.2121 DIHED = 75705.4893 1-4 NB = 25000.1708 1-4 EEL = 340827.0107 VDWAALS = 242221.7344 EELEC = -2930447.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 20102.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712419.0433 EKtot = 462896.4104 EPtot = -2175315.4537 BOND = 19617.7519 ANGLE = 51849.0639 DIHED = 75601.2434 1-4 NB = 25060.5872 1-4 EEL = 341250.1852 VDWAALS = 239444.9741 EELEC = -2928139.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 20103.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712421.2089 EKtot = 462701.2010 EPtot = -2175122.4098 BOND = 19599.5535 ANGLE = 51800.5239 DIHED = 75855.4706 1-4 NB = 25053.2356 1-4 EEL = 341397.9942 VDWAALS = 239586.8110 EELEC = -2928415.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 20104.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712423.4222 EKtot = 462638.4014 EPtot = -2175061.8235 BOND = 19567.5802 ANGLE = 52271.9899 DIHED = 75862.6846 1-4 NB = 24933.4432 1-4 EEL = 340918.2031 VDWAALS = 240262.8837 EELEC = -2928878.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 20105.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712416.7534 EKtot = 462506.9794 EPtot = -2174923.7328 BOND = 19707.6134 ANGLE = 51987.1685 DIHED = 75861.6280 1-4 NB = 25018.2813 1-4 EEL = 340890.9104 VDWAALS = 240171.3939 EELEC = -2928560.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 20106.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712414.1725 EKtot = 462207.3883 EPtot = -2174621.5608 BOND = 19584.5556 ANGLE = 52067.4707 DIHED = 75824.1556 1-4 NB = 25016.0778 1-4 EEL = 341074.1168 VDWAALS = 240512.6090 EELEC = -2928700.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 20107.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712418.5733 EKtot = 462222.5490 EPtot = -2174641.1223 BOND = 19669.0075 ANGLE = 51683.8559 DIHED = 75698.8450 1-4 NB = 25043.9659 1-4 EEL = 341106.7216 VDWAALS = 239417.5572 EELEC = -2927261.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 20108.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712420.4601 EKtot = 462666.8038 EPtot = -2175087.2639 BOND = 19436.9835 ANGLE = 52012.1779 DIHED = 75796.7731 1-4 NB = 25085.2882 1-4 EEL = 341323.4789 VDWAALS = 239916.4269 EELEC = -2928658.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 20109.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712421.4836 EKtot = 463287.7164 EPtot = -2175709.2000 BOND = 19534.8882 ANGLE = 52026.7147 DIHED = 75515.8175 1-4 NB = 25101.2057 1-4 EEL = 341170.0915 VDWAALS = 239536.3246 EELEC = -2928594.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 20110.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712419.7929 EKtot = 462952.9604 EPtot = -2175372.7533 BOND = 19564.8209 ANGLE = 51783.6332 DIHED = 75720.4119 1-4 NB = 25038.1497 1-4 EEL = 341189.1990 VDWAALS = 240951.7069 EELEC = -2929620.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 20111.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712425.2412 EKtot = 463033.5853 EPtot = -2175458.8265 BOND = 19622.1115 ANGLE = 51659.4695 DIHED = 75934.2371 1-4 NB = 24985.7153 1-4 EEL = 341520.8315 VDWAALS = 240513.6962 EELEC = -2929694.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 20112.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712423.6995 EKtot = 462782.0206 EPtot = -2175205.7201 BOND = 19550.6626 ANGLE = 52037.7498 DIHED = 75690.9874 1-4 NB = 25019.1960 1-4 EEL = 341333.4854 VDWAALS = 240832.0949 EELEC = -2929669.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 20113.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712420.7622 EKtot = 462514.3035 EPtot = -2174935.0658 BOND = 19474.0209 ANGLE = 51995.3458 DIHED = 75643.5344 1-4 NB = 25070.6324 1-4 EEL = 341199.1522 VDWAALS = 239824.2395 EELEC = -2928141.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 20114.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712419.3877 EKtot = 462187.0057 EPtot = -2174606.3934 BOND = 19672.0380 ANGLE = 51926.0178 DIHED = 75959.8483 1-4 NB = 25100.9322 1-4 EEL = 341231.4589 VDWAALS = 240056.1980 EELEC = -2928552.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 20115.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712425.7637 EKtot = 462720.0168 EPtot = -2175145.7805 BOND = 19397.0575 ANGLE = 51990.5693 DIHED = 75615.1028 1-4 NB = 25018.4608 1-4 EEL = 341146.0355 VDWAALS = 240221.2311 EELEC = -2928534.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 20116.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712421.8438 EKtot = 462997.5770 EPtot = -2175419.4208 BOND = 19555.3724 ANGLE = 51730.8481 DIHED = 75571.1774 1-4 NB = 25084.8603 1-4 EEL = 341442.7739 VDWAALS = 240479.1860 EELEC = -2929283.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 20117.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712425.5996 EKtot = 462312.9532 EPtot = -2174738.5529 BOND = 19441.7411 ANGLE = 52084.2053 DIHED = 75758.1893 1-4 NB = 25028.6952 1-4 EEL = 341125.4439 VDWAALS = 239176.5627 EELEC = -2927353.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 20118.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712420.4609 EKtot = 462121.6875 EPtot = -2174542.1483 BOND = 19760.6338 ANGLE = 51810.9633 DIHED = 75784.8107 1-4 NB = 24935.8251 1-4 EEL = 341291.9253 VDWAALS = 240241.3505 EELEC = -2928367.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 20119.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712422.1220 EKtot = 462178.1835 EPtot = -2174600.3055 BOND = 19786.0899 ANGLE = 51858.2750 DIHED = 75734.5653 1-4 NB = 25060.1344 1-4 EEL = 341309.6348 VDWAALS = 239821.2619 EELEC = -2928170.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 20120.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712423.2066 EKtot = 462536.9081 EPtot = -2174960.1147 BOND = 19566.1567 ANGLE = 52059.7295 DIHED = 75695.1461 1-4 NB = 25017.0100 1-4 EEL = 341342.4560 VDWAALS = 239673.4507 EELEC = -2928314.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 20121.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712422.0151 EKtot = 463030.8614 EPtot = -2175452.8765 BOND = 19467.8203 ANGLE = 52110.8605 DIHED = 75731.7221 1-4 NB = 25007.8819 1-4 EEL = 341161.0099 VDWAALS = 239902.8127 EELEC = -2928834.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 20122.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712421.3036 EKtot = 462149.3853 EPtot = -2174570.6888 BOND = 19501.0344 ANGLE = 52194.9393 DIHED = 75703.2097 1-4 NB = 25070.1695 1-4 EEL = 341018.2792 VDWAALS = 240493.6188 EELEC = -2928551.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 20123.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712421.4923 EKtot = 462406.0700 EPtot = -2174827.5623 BOND = 19762.7913 ANGLE = 51965.7285 DIHED = 75633.2979 1-4 NB = 24949.7290 1-4 EEL = 341219.1377 VDWAALS = 240165.8214 EELEC = -2928524.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 20124.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712418.3168 EKtot = 463127.6472 EPtot = -2175545.9641 BOND = 19490.0097 ANGLE = 52128.3892 DIHED = 75877.4723 1-4 NB = 24928.3800 1-4 EEL = 341056.9816 VDWAALS = 241067.4383 EELEC = -2930094.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 20125.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712421.4662 EKtot = 462760.8930 EPtot = -2175182.3592 BOND = 19674.9323 ANGLE = 51920.1190 DIHED = 75791.1651 1-4 NB = 25032.4270 1-4 EEL = 341386.3699 VDWAALS = 240392.6992 EELEC = -2929380.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 20126.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712418.5900 EKtot = 462195.8604 EPtot = -2174614.4504 BOND = 19681.2410 ANGLE = 52278.6860 DIHED = 75767.3848 1-4 NB = 24963.1212 1-4 EEL = 341075.5377 VDWAALS = 239579.8933 EELEC = -2927960.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 20127.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712421.5982 EKtot = 463215.3497 EPtot = -2175636.9480 BOND = 19605.5925 ANGLE = 51835.7072 DIHED = 75845.8530 1-4 NB = 24935.2671 1-4 EEL = 341263.9029 VDWAALS = 240276.2831 EELEC = -2929399.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 20128.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712419.6985 EKtot = 462656.1109 EPtot = -2175075.8094 BOND = 19669.7848 ANGLE = 51908.1664 DIHED = 75730.3707 1-4 NB = 25044.8981 1-4 EEL = 341269.7985 VDWAALS = 240689.9694 EELEC = -2929388.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 20129.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712424.0742 EKtot = 463257.0566 EPtot = -2175681.1308 BOND = 19855.7821 ANGLE = 51704.9736 DIHED = 75706.3988 1-4 NB = 25061.4032 1-4 EEL = 341364.6496 VDWAALS = 239629.9151 EELEC = -2929004.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 20130.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -1712428.2167 EKtot = 463434.0992 EPtot = -2175862.3159 BOND = 19721.5586 ANGLE = 51788.7012 DIHED = 75712.5207 1-4 NB = 25012.4001 1-4 EEL = 341067.9828 VDWAALS = 240359.7237 EELEC = -2929525.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 20131.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712420.6725 EKtot = 463331.3038 EPtot = -2175751.9763 BOND = 19778.1392 ANGLE = 51748.9258 DIHED = 75879.9812 1-4 NB = 24976.7396 1-4 EEL = 341215.7263 VDWAALS = 239407.3356 EELEC = -2928758.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 20132.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -1712415.9702 EKtot = 463337.4585 EPtot = -2175753.4288 BOND = 19702.5968 ANGLE = 51702.6117 DIHED = 75761.8127 1-4 NB = 25196.0458 1-4 EEL = 341380.2894 VDWAALS = 238563.5032 EELEC = -2928060.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 20133.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712419.6040 EKtot = 462948.1754 EPtot = -2175367.7794 BOND = 19688.0064 ANGLE = 51602.6523 DIHED = 75619.7048 1-4 NB = 24982.7348 1-4 EEL = 341143.9592 VDWAALS = 239655.1463 EELEC = -2928059.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 20134.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712421.3208 EKtot = 462108.7205 EPtot = -2174530.0414 BOND = 19615.8826 ANGLE = 51797.6853 DIHED = 75677.6288 1-4 NB = 25067.7513 1-4 EEL = 341284.2537 VDWAALS = 239591.4278 EELEC = -2927564.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 20135.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712423.5168 EKtot = 462446.1344 EPtot = -2174869.6512 BOND = 19563.1016 ANGLE = 51962.0069 DIHED = 75753.5263 1-4 NB = 25062.1789 1-4 EEL = 341372.6579 VDWAALS = 240275.2255 EELEC = -2928858.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 20136.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712427.1431 EKtot = 463136.1218 EPtot = -2175563.2649 BOND = 19509.2241 ANGLE = 51885.2716 DIHED = 75703.4549 1-4 NB = 25022.3267 1-4 EEL = 341379.5296 VDWAALS = 240268.9761 EELEC = -2929332.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 20137.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712424.6570 EKtot = 463064.7399 EPtot = -2175489.3969 BOND = 19660.6688 ANGLE = 51845.9116 DIHED = 75699.8315 1-4 NB = 25069.2949 1-4 EEL = 341386.2845 VDWAALS = 240040.6231 EELEC = -2929192.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 20138.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712429.2723 EKtot = 463035.1210 EPtot = -2175464.3933 BOND = 19472.3686 ANGLE = 51924.5201 DIHED = 75666.0527 1-4 NB = 25127.8773 1-4 EEL = 341244.0907 VDWAALS = 240075.6683 EELEC = -2928974.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 20139.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712426.9961 EKtot = 462927.6997 EPtot = -2175354.6958 BOND = 19718.3553 ANGLE = 51737.3758 DIHED = 75726.5176 1-4 NB = 24976.6886 1-4 EEL = 341250.5088 VDWAALS = 239876.2221 EELEC = -2928640.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 20140.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712417.7448 EKtot = 463059.6493 EPtot = -2175477.3941 BOND = 19616.9129 ANGLE = 51840.7211 DIHED = 75736.9785 1-4 NB = 24999.5988 1-4 EEL = 341345.5350 VDWAALS = 239195.8835 EELEC = -2928213.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 20141.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712419.5379 EKtot = 462509.6568 EPtot = -2174929.1947 BOND = 19728.0337 ANGLE = 51620.9978 DIHED = 75746.6550 1-4 NB = 25107.2422 1-4 EEL = 341334.4069 VDWAALS = 239370.1343 EELEC = -2927836.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 20142.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712421.8636 EKtot = 462805.4946 EPtot = -2175227.3582 BOND = 19486.7612 ANGLE = 51927.7916 DIHED = 75714.8422 1-4 NB = 25048.4448 1-4 EEL = 341145.8208 VDWAALS = 239461.0590 EELEC = -2928012.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 20143.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712424.0449 EKtot = 463167.8967 EPtot = -2175591.9416 BOND = 19378.6918 ANGLE = 52008.4338 DIHED = 75634.4574 1-4 NB = 25093.5854 1-4 EEL = 341485.2336 VDWAALS = 239821.3475 EELEC = -2929013.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 20144.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712422.0951 EKtot = 462202.1545 EPtot = -2174624.2496 BOND = 19464.1548 ANGLE = 51609.0476 DIHED = 75679.7160 1-4 NB = 25073.2700 1-4 EEL = 341169.5891 VDWAALS = 239931.1364 EELEC = -2927551.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 20145.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712418.7627 EKtot = 462909.4308 EPtot = -2175328.1934 BOND = 19646.5272 ANGLE = 51616.4600 DIHED = 75684.3349 1-4 NB = 25079.7859 1-4 EEL = 341484.5367 VDWAALS = 240369.2925 EELEC = -2929209.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 20146.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -1712430.5691 EKtot = 463483.3757 EPtot = -2175913.9448 BOND = 19565.4552 ANGLE = 52023.6300 DIHED = 75533.8362 1-4 NB = 25007.3057 1-4 EEL = 341234.0369 VDWAALS = 240669.6131 EELEC = -2929947.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 20147.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712422.9933 EKtot = 462738.5754 EPtot = -2175161.5687 BOND = 19647.9932 ANGLE = 51437.9545 DIHED = 75698.7370 1-4 NB = 25106.8421 1-4 EEL = 341418.3443 VDWAALS = 239799.8509 EELEC = -2928271.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 20148.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712419.2479 EKtot = 462915.3831 EPtot = -2175334.6310 BOND = 19501.8308 ANGLE = 51917.4920 DIHED = 75597.4912 1-4 NB = 25048.0940 1-4 EEL = 341243.8791 VDWAALS = 239752.5389 EELEC = -2928395.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 20149.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712418.4198 EKtot = 462927.9907 EPtot = -2175346.4105 BOND = 19411.6390 ANGLE = 51749.2856 DIHED = 75652.0368 1-4 NB = 25025.7427 1-4 EEL = 341520.0742 VDWAALS = 239319.7869 EELEC = -2928024.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 20150.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712415.0444 EKtot = 462477.2105 EPtot = -2174892.2549 BOND = 19513.8608 ANGLE = 51854.2332 DIHED = 75724.1622 1-4 NB = 25098.4818 1-4 EEL = 341419.2204 VDWAALS = 239127.6691 EELEC = -2927629.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 20151.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712420.1237 EKtot = 463204.5257 EPtot = -2175624.6493 BOND = 19569.4429 ANGLE = 51763.2292 DIHED = 75620.3978 1-4 NB = 25070.9373 1-4 EEL = 341124.3771 VDWAALS = 239633.3478 EELEC = -2928406.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 20152.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712416.8691 EKtot = 462388.1744 EPtot = -2174805.0436 BOND = 19631.4706 ANGLE = 51938.4412 DIHED = 75607.9372 1-4 NB = 24990.0945 1-4 EEL = 341127.5077 VDWAALS = 239110.1348 EELEC = -2927210.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 20153.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712425.1820 EKtot = 462829.0133 EPtot = -2175254.1953 BOND = 19420.4129 ANGLE = 51651.7122 DIHED = 75835.7456 1-4 NB = 25085.4020 1-4 EEL = 341268.4274 VDWAALS = 239679.6617 EELEC = -2928195.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 20154.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712425.9801 EKtot = 462675.3509 EPtot = -2175101.3310 BOND = 19645.7707 ANGLE = 51603.5862 DIHED = 75687.0888 1-4 NB = 24985.4067 1-4 EEL = 341341.4685 VDWAALS = 240394.1583 EELEC = -2928758.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 20155.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712424.7875 EKtot = 462993.2267 EPtot = -2175418.0142 BOND = 19441.1916 ANGLE = 51954.6633 DIHED = 75658.3552 1-4 NB = 25090.1103 1-4 EEL = 341262.9994 VDWAALS = 238953.3688 EELEC = -2927778.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 20156.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712423.2204 EKtot = 463280.5998 EPtot = -2175703.8202 BOND = 19589.6046 ANGLE = 51501.3384 DIHED = 75991.1157 1-4 NB = 24948.7206 1-4 EEL = 340861.2581 VDWAALS = 239902.8330 EELEC = -2928498.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 20157.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712420.1000 EKtot = 462727.6206 EPtot = -2175147.7206 BOND = 19614.2825 ANGLE = 51725.6525 DIHED = 75757.9161 1-4 NB = 25145.1579 1-4 EEL = 341549.5804 VDWAALS = 240052.9424 EELEC = -2928993.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 20158.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -1712412.9688 EKtot = 461640.5105 EPtot = -2174053.4792 BOND = 19710.1654 ANGLE = 52000.1124 DIHED = 75738.1797 1-4 NB = 25115.6473 1-4 EEL = 341262.1522 VDWAALS = 240054.8062 EELEC = -2927934.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 20159.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712415.9686 EKtot = 462244.3658 EPtot = -2174660.3343 BOND = 19554.7840 ANGLE = 51623.9254 DIHED = 75701.5158 1-4 NB = 25127.2297 1-4 EEL = 341441.2914 VDWAALS = 240895.7600 EELEC = -2929004.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 20160.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712418.6134 EKtot = 462437.5557 EPtot = -2174856.1691 BOND = 19269.8328 ANGLE = 51673.3368 DIHED = 75727.6696 1-4 NB = 25120.9089 1-4 EEL = 341661.6841 VDWAALS = 239885.2791 EELEC = -2928194.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 20161.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712418.8481 EKtot = 462836.1714 EPtot = -2175255.0195 BOND = 19540.8702 ANGLE = 51550.7747 DIHED = 75525.6405 1-4 NB = 24991.3021 1-4 EEL = 341290.4921 VDWAALS = 240961.8766 EELEC = -2929115.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 20162.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -1712416.4448 EKtot = 461977.1937 EPtot = -2174393.6385 BOND = 19532.5180 ANGLE = 51785.9417 DIHED = 75714.0514 1-4 NB = 25106.1873 1-4 EEL = 341374.0798 VDWAALS = 239760.1028 EELEC = -2927666.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 20163.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712417.1108 EKtot = 462297.9981 EPtot = -2174715.1089 BOND = 19607.3563 ANGLE = 51480.8858 DIHED = 75598.0168 1-4 NB = 25060.7388 1-4 EEL = 341371.9281 VDWAALS = 239058.4232 EELEC = -2926892.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 20164.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712415.0851 EKtot = 462516.6151 EPtot = -2174931.7003 BOND = 19540.9002 ANGLE = 51745.5305 DIHED = 75614.4227 1-4 NB = 25039.1932 1-4 EEL = 341336.9846 VDWAALS = 240362.9125 EELEC = -2928571.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 20165.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -1712421.2222 EKtot = 463453.2412 EPtot = -2175874.4633 BOND = 19397.7238 ANGLE = 51476.1981 DIHED = 75849.9995 1-4 NB = 25014.5845 1-4 EEL = 341346.1607 VDWAALS = 240260.0517 EELEC = -2929219.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 20166.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712416.8962 EKtot = 462486.1046 EPtot = -2174903.0008 BOND = 19467.2467 ANGLE = 51901.6085 DIHED = 75484.1717 1-4 NB = 25115.5469 1-4 EEL = 341456.0815 VDWAALS = 239875.8313 EELEC = -2928203.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 20167.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -1712415.6279 EKtot = 462066.1484 EPtot = -2174481.7763 BOND = 19599.3885 ANGLE = 51636.9102 DIHED = 75665.8845 1-4 NB = 25053.6877 1-4 EEL = 341309.2565 VDWAALS = 239609.6162 EELEC = -2927356.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 20168.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712418.2998 EKtot = 463377.2151 EPtot = -2175795.5149 BOND = 19495.2104 ANGLE = 51737.5285 DIHED = 75847.0696 1-4 NB = 25099.0430 1-4 EEL = 341375.4983 VDWAALS = 240689.3831 EELEC = -2930039.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 20169.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712416.3553 EKtot = 462854.7006 EPtot = -2175271.0559 BOND = 19366.7920 ANGLE = 51973.1419 DIHED = 75803.1346 1-4 NB = 25120.3138 1-4 EEL = 341049.4353 VDWAALS = 240074.1761 EELEC = -2928658.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 20170.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712417.9078 EKtot = 462605.4011 EPtot = -2175023.3089 BOND = 19293.5976 ANGLE = 52108.1875 DIHED = 75640.9258 1-4 NB = 25142.6112 1-4 EEL = 341597.4771 VDWAALS = 240605.4360 EELEC = -2929411.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 20171.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712422.5838 EKtot = 462689.4412 EPtot = -2175112.0250 BOND = 19290.7094 ANGLE = 51930.4692 DIHED = 75761.2230 1-4 NB = 25085.2455 1-4 EEL = 341320.5777 VDWAALS = 239209.5514 EELEC = -2927709.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 20172.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712422.2184 EKtot = 462861.7016 EPtot = -2175283.9199 BOND = 19711.0664 ANGLE = 51688.6995 DIHED = 75680.6443 1-4 NB = 25127.4925 1-4 EEL = 341088.4924 VDWAALS = 240481.7400 EELEC = -2929062.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 20173.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712424.1373 EKtot = 463036.2398 EPtot = -2175460.3771 BOND = 19606.8705 ANGLE = 51673.2373 DIHED = 75780.7701 1-4 NB = 24972.2667 1-4 EEL = 340987.3875 VDWAALS = 239519.4275 EELEC = -2928000.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 20174.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712424.6040 EKtot = 462431.3468 EPtot = -2174855.9508 BOND = 19518.6374 ANGLE = 51813.1611 DIHED = 75821.0436 1-4 NB = 25004.1592 1-4 EEL = 341191.1473 VDWAALS = 239061.0459 EELEC = -2927265.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 20175.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -1712426.7903 EKtot = 463560.8952 EPtot = -2175987.6854 BOND = 19471.5571 ANGLE = 52044.1927 DIHED = 75642.5654 1-4 NB = 25170.9854 1-4 EEL = 341063.6187 VDWAALS = 241061.5728 EELEC = -2930442.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 20175.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712423.9054 EKtot = 462695.2335 EPtot = -2175119.1390 BOND = 19577.0717 ANGLE = 51914.9626 DIHED = 75695.8706 1-4 NB = 25040.5254 1-4 EEL = 341188.1330 VDWAALS = 240096.6425 EELEC = -2928632.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 20175.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 3.8361 EKtot = 409.7556 EPtot = 410.5893 BOND = 119.8357 ANGLE = 180.9870 DIHED = 103.0648 1-4 NB = 70.2122 1-4 EEL = 162.3509 VDWAALS = 696.2572 EELEC = 894.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.1849 Ewald error estimate: 0.1942E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9480.70 19.89 | Nonbond 36071.50 75.69 | Bond 11.65 0.02 | Angle 101.40 0.21 | Dihedral 332.98 0.70 | Shake 875.02 1.84 | RunMD 783.05 1.64 | Other 0.61 0.00 | ------------------------------ | Total 47656.91 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4317.69 9.06 | Build List 1596.41 3.35 | --------------------------------- | Total 5914.10 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 22134.30 46.45 | Exclude Masked 422.87 0.89 | Other 1543.86 3.24 | --------------------------------- | Total 24101.03 50.57 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 374.48 0.79 | Grid Charges 522.62 1.10 | Scalar Sum 1374.82 2.88 | Gradient Sum 770.07 1.62 | FFT 2778.11 5.83 | --------------------------------- | Total 5820.11 12.21 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 211.49 0.44 | Image Reassign 24.11 0.05 | FFT Reassign 0.41 0.00 | ------------------------------------ | Total 236.01 0.50 | Master Setup CPU time: 6.51 seconds | Master NonSetup CPU time: 49118.13 seconds | Master Total CPU time: 49124.64 seconds 13.65 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 49902 seconds | Master Total wall time: 49909 seconds 13.86 hours