------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/25/2009 at 07:26:10 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod24.out | INPCRD: 116_1XCK_apo_temp350_prod23.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod24.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod24.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 63400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 63401.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527143.4230 EKtot = 533290.5143 EPtot = -2060433.9373 BOND = 22067.3738 ANGLE = 58668.5373 DIHED = 77303.7151 1-4 NB = 25685.8035 1-4 EEL = 340847.4059 VDWAALS = 217812.3394 EELEC = -2802819.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 63402.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527146.4096 EKtot = 533284.1966 EPtot = -2060430.6061 BOND = 22322.8556 ANGLE = 58291.1250 DIHED = 77383.7267 1-4 NB = 25564.4095 1-4 EEL = 341098.0637 VDWAALS = 217215.1983 EELEC = -2802305.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 63403.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527140.3188 EKtot = 533726.6459 EPtot = -2060866.9647 BOND = 21902.7436 ANGLE = 58504.1288 DIHED = 77446.1515 1-4 NB = 25607.7699 1-4 EEL = 341314.0941 VDWAALS = 217870.7526 EELEC = -2803512.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 63404.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527140.0818 EKtot = 532935.6146 EPtot = -2060075.6964 BOND = 21897.7700 ANGLE = 58493.3551 DIHED = 77312.8322 1-4 NB = 25642.2375 1-4 EEL = 341154.5877 VDWAALS = 216185.3338 EELEC = -2800761.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 63405.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527141.0803 EKtot = 532876.0659 EPtot = -2060017.1461 BOND = 22076.2269 ANGLE = 58511.3103 DIHED = 77404.5387 1-4 NB = 25595.8752 1-4 EEL = 340973.4533 VDWAALS = 216730.7693 EELEC = -2801309.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 63406.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527151.2696 EKtot = 533607.9516 EPtot = -2060759.2212 BOND = 22074.7185 ANGLE = 58161.2947 DIHED = 77411.4555 1-4 NB = 25767.1683 1-4 EEL = 341106.8308 VDWAALS = 215967.8183 EELEC = -2801248.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 63407.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527142.6077 EKtot = 532871.3892 EPtot = -2060013.9969 BOND = 22086.9216 ANGLE = 58350.4334 DIHED = 77553.9988 1-4 NB = 25494.4531 1-4 EEL = 341194.5444 VDWAALS = 216505.9099 EELEC = -2801200.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 63408.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527144.1695 EKtot = 532566.5890 EPtot = -2059710.7585 BOND = 22130.6019 ANGLE = 58129.2202 DIHED = 77386.5911 1-4 NB = 25729.5904 1-4 EEL = 341173.5768 VDWAALS = 216990.3600 EELEC = -2801250.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 63409.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527149.1727 EKtot = 533164.3173 EPtot = -2060313.4900 BOND = 21989.0978 ANGLE = 58356.0425 DIHED = 77392.3158 1-4 NB = 25649.1300 1-4 EEL = 341085.9179 VDWAALS = 217737.8725 EELEC = -2802523.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 63410.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527147.8194 EKtot = 532912.8854 EPtot = -2060060.7048 BOND = 21785.8567 ANGLE = 58392.2338 DIHED = 77356.4200 1-4 NB = 25627.8735 1-4 EEL = 341131.0595 VDWAALS = 218142.3387 EELEC = -2802496.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 63411.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527141.6516 EKtot = 533260.5183 EPtot = -2060402.1699 BOND = 21984.4260 ANGLE = 58250.6591 DIHED = 77309.4748 1-4 NB = 25399.6424 1-4 EEL = 341195.2031 VDWAALS = 217631.8954 EELEC = -2802173.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 63412.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527145.5502 EKtot = 532587.0686 EPtot = -2059732.6187 BOND = 22122.9115 ANGLE = 57944.0600 DIHED = 77522.4757 1-4 NB = 25722.2458 1-4 EEL = 341414.3282 VDWAALS = 217476.4018 EELEC = -2801935.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 63413.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527143.4306 EKtot = 532291.2149 EPtot = -2059434.6455 BOND = 21876.2702 ANGLE = 58332.0345 DIHED = 77472.7438 1-4 NB = 25666.9091 1-4 EEL = 341397.3897 VDWAALS = 217429.0683 EELEC = -2801609.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 63414.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527139.4897 EKtot = 532925.5240 EPtot = -2060065.0137 BOND = 22016.3516 ANGLE = 58330.9199 DIHED = 77305.3083 1-4 NB = 25622.1447 1-4 EEL = 341314.4679 VDWAALS = 215938.3194 EELEC = -2800592.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 63415.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527149.5735 EKtot = 532983.3926 EPtot = -2060132.9662 BOND = 22056.1120 ANGLE = 58042.2696 DIHED = 77404.6346 1-4 NB = 25566.0442 1-4 EEL = 341655.7843 VDWAALS = 218030.7627 EELEC = -2802888.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 63416.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527143.5258 EKtot = 533196.2644 EPtot = -2060339.7902 BOND = 22086.6245 ANGLE = 58109.4922 DIHED = 77274.2159 1-4 NB = 25781.2663 1-4 EEL = 341154.3758 VDWAALS = 216984.3988 EELEC = -2801730.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 63417.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527142.8996 EKtot = 533482.0590 EPtot = -2060624.9586 BOND = 22174.5385 ANGLE = 58281.0071 DIHED = 77420.4805 1-4 NB = 25678.8624 1-4 EEL = 341089.1462 VDWAALS = 217926.7091 EELEC = -2803195.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 63418.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527145.4108 EKtot = 533327.9907 EPtot = -2060473.4015 BOND = 21918.3715 ANGLE = 58243.9235 DIHED = 77363.4896 1-4 NB = 25613.4230 1-4 EEL = 341539.4035 VDWAALS = 216769.9585 EELEC = -2801921.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 63419.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527150.2479 EKtot = 532742.9947 EPtot = -2059893.2427 BOND = 22012.1774 ANGLE = 58532.3561 DIHED = 77454.7518 1-4 NB = 25671.6365 1-4 EEL = 340992.1634 VDWAALS = 216033.4934 EELEC = -2800589.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 63420.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527143.6131 EKtot = 532484.2159 EPtot = -2059627.8290 BOND = 22216.4332 ANGLE = 58394.7853 DIHED = 77330.4277 1-4 NB = 25664.9878 1-4 EEL = 341237.2412 VDWAALS = 216388.8681 EELEC = -2800860.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 63421.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527142.3003 EKtot = 532762.7553 EPtot = -2059905.0556 BOND = 21980.1198 ANGLE = 58516.0914 DIHED = 77481.4379 1-4 NB = 25644.3455 1-4 EEL = 341097.7235 VDWAALS = 217898.4675 EELEC = -2802523.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 63422.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527142.2432 EKtot = 533192.1190 EPtot = -2060334.3622 BOND = 21884.1591 ANGLE = 58409.8371 DIHED = 77424.5317 1-4 NB = 25796.6668 1-4 EEL = 341330.1910 VDWAALS = 216386.6350 EELEC = -2801566.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 63423.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1527139.2916 EKtot = 532016.8485 EPtot = -2059156.1401 BOND = 22057.9191 ANGLE = 58355.9062 DIHED = 77379.8584 1-4 NB = 25673.5018 1-4 EEL = 341336.6298 VDWAALS = 217798.0305 EELEC = -2801757.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 63424.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527144.5445 EKtot = 532428.4174 EPtot = -2059572.9619 BOND = 21921.6390 ANGLE = 58443.0081 DIHED = 77328.2795 1-4 NB = 25735.9482 1-4 EEL = 341194.6452 VDWAALS = 217501.9088 EELEC = -2801698.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 63425.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527142.0805 EKtot = 533046.4352 EPtot = -2060188.5157 BOND = 22095.4650 ANGLE = 58307.5103 DIHED = 77457.3781 1-4 NB = 25636.0501 1-4 EEL = 340736.5741 VDWAALS = 215868.8064 EELEC = -2800290.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 63426.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527143.9201 EKtot = 533160.0632 EPtot = -2060303.9833 BOND = 22308.8884 ANGLE = 58408.4046 DIHED = 77514.1859 1-4 NB = 25714.0572 1-4 EEL = 340891.6279 VDWAALS = 217158.4354 EELEC = -2802299.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 63427.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527143.4472 EKtot = 532330.5630 EPtot = -2059474.0102 BOND = 22095.8378 ANGLE = 58629.4665 DIHED = 77274.5071 1-4 NB = 25694.0123 1-4 EEL = 340955.1412 VDWAALS = 217153.0501 EELEC = -2801276.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 63428.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527146.3154 EKtot = 532340.7026 EPtot = -2059487.0180 BOND = 21962.3588 ANGLE = 58218.6973 DIHED = 77435.0481 1-4 NB = 25585.9853 1-4 EEL = 340821.2771 VDWAALS = 217778.6637 EELEC = -2801289.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 63429.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527147.1861 EKtot = 533347.6344 EPtot = -2060494.8205 BOND = 22076.4892 ANGLE = 58340.9058 DIHED = 77287.5803 1-4 NB = 25545.6892 1-4 EEL = 341427.2558 VDWAALS = 216977.7324 EELEC = -2802150.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 63430.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527146.0334 EKtot = 532380.4408 EPtot = -2059526.4742 BOND = 22079.6984 ANGLE = 58581.7896 DIHED = 77345.9030 1-4 NB = 25566.6913 1-4 EEL = 340955.1575 VDWAALS = 216240.3857 EELEC = -2800296.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 63431.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527143.1141 EKtot = 532534.7395 EPtot = -2059677.8536 BOND = 22205.8069 ANGLE = 58419.0607 DIHED = 77460.8951 1-4 NB = 25618.7521 1-4 EEL = 340962.1440 VDWAALS = 217929.8507 EELEC = -2802274.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 63432.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527142.3655 EKtot = 532863.0410 EPtot = -2060005.4065 BOND = 22255.9170 ANGLE = 58419.6755 DIHED = 77507.4439 1-4 NB = 25649.5866 1-4 EEL = 341083.5581 VDWAALS = 217024.0822 EELEC = -2801945.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 63433.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527144.7433 EKtot = 532700.8018 EPtot = -2059845.5451 BOND = 22278.7971 ANGLE = 58626.6819 DIHED = 77280.9749 1-4 NB = 25535.3659 1-4 EEL = 340820.4858 VDWAALS = 217097.3308 EELEC = -2801485.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 63434.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527143.5145 EKtot = 532496.5520 EPtot = -2059640.0666 BOND = 21948.5874 ANGLE = 58560.9301 DIHED = 77218.8206 1-4 NB = 25594.9471 1-4 EEL = 341092.0513 VDWAALS = 217037.5660 EELEC = -2801092.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 63435.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527151.1098 EKtot = 533219.6992 EPtot = -2060370.8090 BOND = 21790.2711 ANGLE = 58684.6480 DIHED = 77346.1302 1-4 NB = 25646.7386 1-4 EEL = 341043.6963 VDWAALS = 216997.3566 EELEC = -2801879.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 63436.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527147.5324 EKtot = 532511.2098 EPtot = -2059658.7422 BOND = 22209.1988 ANGLE = 57777.8520 DIHED = 77436.2688 1-4 NB = 25692.9236 1-4 EEL = 341182.4107 VDWAALS = 217013.6544 EELEC = -2800971.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 63437.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527143.4493 EKtot = 533070.8586 EPtot = -2060214.3079 BOND = 22128.4927 ANGLE = 58586.4266 DIHED = 77517.4181 1-4 NB = 25684.9075 1-4 EEL = 341364.5324 VDWAALS = 217907.5966 EELEC = -2803403.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 63438.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527148.0239 EKtot = 532310.9081 EPtot = -2059458.9320 BOND = 22076.7898 ANGLE = 58654.9279 DIHED = 77505.3012 1-4 NB = 25737.0195 1-4 EEL = 341124.7299 VDWAALS = 217765.6490 EELEC = -2802323.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 63439.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527144.3987 EKtot = 532541.3597 EPtot = -2059685.7585 BOND = 22016.8275 ANGLE = 58586.5346 DIHED = 77302.4141 1-4 NB = 25694.3910 1-4 EEL = 341641.3366 VDWAALS = 217411.7065 EELEC = -2802338.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 63440.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527144.4394 EKtot = 532536.1785 EPtot = -2059680.6179 BOND = 22385.5639 ANGLE = 58427.6620 DIHED = 77399.5280 1-4 NB = 25594.7436 1-4 EEL = 341269.4337 VDWAALS = 217573.4030 EELEC = -2802330.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 63441.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527145.8093 EKtot = 533526.8106 EPtot = -2060672.6199 BOND = 21885.4433 ANGLE = 58762.5210 DIHED = 77385.2921 1-4 NB = 25666.2673 1-4 EEL = 341157.0220 VDWAALS = 217144.0409 EELEC = -2802673.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 63442.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527142.4414 EKtot = 532618.1336 EPtot = -2059760.5751 BOND = 22164.1804 ANGLE = 58404.6305 DIHED = 77309.3040 1-4 NB = 25737.4519 1-4 EEL = 341202.5818 VDWAALS = 216046.3241 EELEC = -2800625.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 63443.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527143.4322 EKtot = 532420.8410 EPtot = -2059564.2732 BOND = 22174.9591 ANGLE = 58333.0154 DIHED = 77456.3453 1-4 NB = 25629.3213 1-4 EEL = 341128.8617 VDWAALS = 216272.4242 EELEC = -2800559.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 63444.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527142.9451 EKtot = 532722.9965 EPtot = -2059865.9415 BOND = 22012.7201 ANGLE = 58458.3835 DIHED = 77356.0959 1-4 NB = 25529.8263 1-4 EEL = 340740.8319 VDWAALS = 218816.8805 EELEC = -2802780.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 63445.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527144.7212 EKtot = 532692.7445 EPtot = -2059837.4656 BOND = 21991.4151 ANGLE = 58508.4687 DIHED = 77269.6058 1-4 NB = 25516.5914 1-4 EEL = 341079.4343 VDWAALS = 216516.1555 EELEC = -2800719.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 63446.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527144.2741 EKtot = 533239.8817 EPtot = -2060384.1558 BOND = 22094.9131 ANGLE = 58140.7247 DIHED = 77263.0705 1-4 NB = 25631.8573 1-4 EEL = 341205.7784 VDWAALS = 218450.4708 EELEC = -2803170.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 63447.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527141.9385 EKtot = 533220.8908 EPtot = -2060362.8293 BOND = 21904.9033 ANGLE = 58391.1394 DIHED = 77306.2508 1-4 NB = 25682.8690 1-4 EEL = 341251.3104 VDWAALS = 218030.6671 EELEC = -2802929.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 63448.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527144.8584 EKtot = 533132.2793 EPtot = -2060277.1377 BOND = 22071.5118 ANGLE = 58352.8828 DIHED = 77384.0206 1-4 NB = 25444.0374 1-4 EEL = 341079.1254 VDWAALS = 217148.6146 EELEC = -2801757.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 63449.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527133.8590 EKtot = 532189.6263 EPtot = -2059323.4854 BOND = 21866.3409 ANGLE = 58348.2068 DIHED = 77381.1199 1-4 NB = 25599.7112 1-4 EEL = 341104.6676 VDWAALS = 216402.3819 EELEC = -2800025.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 63450.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527137.6829 EKtot = 532181.8737 EPtot = -2059319.5567 BOND = 22116.7038 ANGLE = 58481.0218 DIHED = 77394.3079 1-4 NB = 25636.2025 1-4 EEL = 340976.8066 VDWAALS = 217284.1680 EELEC = -2801208.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 63451.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527144.5733 EKtot = 533706.4104 EPtot = -2060850.9837 BOND = 21993.7093 ANGLE = 58258.2068 DIHED = 77227.7133 1-4 NB = 25677.1317 1-4 EEL = 341288.4333 VDWAALS = 218381.1349 EELEC = -2803677.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 63452.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527144.7924 EKtot = 532726.5367 EPtot = -2059871.3291 BOND = 21953.9582 ANGLE = 58123.9262 DIHED = 77432.7753 1-4 NB = 25688.7806 1-4 EEL = 341183.0688 VDWAALS = 218397.6753 EELEC = -2802651.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 63453.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527141.3675 EKtot = 533027.8792 EPtot = -2060169.2467 BOND = 22245.3452 ANGLE = 58553.1436 DIHED = 77417.0743 1-4 NB = 25677.4116 1-4 EEL = 341317.4795 VDWAALS = 215915.4732 EELEC = -2801295.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 63454.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527147.8026 EKtot = 533871.8007 EPtot = -2061019.6033 BOND = 21836.3195 ANGLE = 58600.9178 DIHED = 77354.9812 1-4 NB = 25714.9749 1-4 EEL = 341251.3049 VDWAALS = 218581.2442 EELEC = -2804359.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 63455.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527138.2274 EKtot = 532217.4602 EPtot = -2059355.6876 BOND = 22194.7926 ANGLE = 58510.1582 DIHED = 77358.6314 1-4 NB = 25682.1213 1-4 EEL = 341172.8358 VDWAALS = 217512.8529 EELEC = -2801787.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 63456.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527142.4272 EKtot = 532603.3348 EPtot = -2059745.7620 BOND = 22070.4238 ANGLE = 58402.2076 DIHED = 77508.9310 1-4 NB = 25769.3446 1-4 EEL = 341371.9926 VDWAALS = 217445.4411 EELEC = -2802314.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 63457.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527143.7045 EKtot = 533222.8508 EPtot = -2060366.5553 BOND = 22005.5134 ANGLE = 58696.0794 DIHED = 77556.6046 1-4 NB = 25794.9072 1-4 EEL = 341086.3214 VDWAALS = 216504.8843 EELEC = -2802010.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 63458.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527153.2291 EKtot = 533488.6118 EPtot = -2060641.8409 BOND = 22035.5651 ANGLE = 58473.2901 DIHED = 77420.5181 1-4 NB = 25468.8039 1-4 EEL = 340906.2165 VDWAALS = 216403.0047 EELEC = -2801349.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 63459.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527151.0178 EKtot = 532934.7028 EPtot = -2060085.7206 BOND = 21981.5598 ANGLE = 58507.1030 DIHED = 77362.7029 1-4 NB = 25759.9092 1-4 EEL = 341243.3731 VDWAALS = 217200.8848 EELEC = -2802141.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 63460.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527142.9048 EKtot = 533105.9978 EPtot = -2060248.9025 BOND = 22106.9639 ANGLE = 58340.8006 DIHED = 77322.4965 1-4 NB = 25655.5396 1-4 EEL = 341487.2919 VDWAALS = 217440.6348 EELEC = -2802602.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 63461.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527140.3945 EKtot = 533335.7001 EPtot = -2060476.0947 BOND = 22100.4133 ANGLE = 58374.5750 DIHED = 77470.1890 1-4 NB = 25672.6136 1-4 EEL = 341239.4908 VDWAALS = 218160.6895 EELEC = -2803494.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 63462.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527131.7608 EKtot = 531832.5958 EPtot = -2058964.3566 BOND = 21935.4364 ANGLE = 58714.0243 DIHED = 77519.3260 1-4 NB = 25712.0879 1-4 EEL = 341237.0663 VDWAALS = 216510.6993 EELEC = -2800592.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 63463.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527146.2632 EKtot = 533411.5120 EPtot = -2060557.7751 BOND = 21854.3615 ANGLE = 58337.9882 DIHED = 77551.4667 1-4 NB = 25647.3588 1-4 EEL = 341077.2828 VDWAALS = 217807.5220 EELEC = -2802833.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 63464.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527138.1997 EKtot = 532229.8214 EPtot = -2059368.0212 BOND = 21952.2205 ANGLE = 58508.1655 DIHED = 77367.8716 1-4 NB = 25708.4896 1-4 EEL = 341196.6824 VDWAALS = 216822.4185 EELEC = -2800923.8692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 63465.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527144.8622 EKtot = 533382.0904 EPtot = -2060526.9526 BOND = 21951.9951 ANGLE = 58460.7693 DIHED = 77448.3824 1-4 NB = 25607.9094 1-4 EEL = 341111.6043 VDWAALS = 217828.1016 EELEC = -2802935.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 63466.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527145.7973 EKtot = 532860.8885 EPtot = -2060006.6858 BOND = 22232.0624 ANGLE = 58238.8879 DIHED = 77438.2483 1-4 NB = 25769.3335 1-4 EEL = 340874.3584 VDWAALS = 216882.2681 EELEC = -2801441.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 63467.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527149.5540 EKtot = 532496.5835 EPtot = -2059646.1376 BOND = 21884.3333 ANGLE = 58618.0825 DIHED = 77262.5398 1-4 NB = 25643.9546 1-4 EEL = 341313.6210 VDWAALS = 216283.0196 EELEC = -2800651.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 63468.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527145.5401 EKtot = 532403.6729 EPtot = -2059549.2130 BOND = 22064.3833 ANGLE = 58397.1375 DIHED = 77437.3818 1-4 NB = 25640.5680 1-4 EEL = 341347.0608 VDWAALS = 216800.2174 EELEC = -2801235.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 63469.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527147.9609 EKtot = 532708.8526 EPtot = -2059856.8136 BOND = 22112.6942 ANGLE = 58457.8658 DIHED = 77381.5909 1-4 NB = 25596.3848 1-4 EEL = 341089.1695 VDWAALS = 217742.8388 EELEC = -2802237.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 63470.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527144.5953 EKtot = 533018.4512 EPtot = -2060163.0465 BOND = 22109.5851 ANGLE = 58430.0713 DIHED = 77286.3167 1-4 NB = 25568.8144 1-4 EEL = 340920.3031 VDWAALS = 216642.5511 EELEC = -2801120.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 63471.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527147.2176 EKtot = 533320.6931 EPtot = -2060467.9107 BOND = 21909.3894 ANGLE = 58265.2621 DIHED = 77420.9743 1-4 NB = 25622.3141 1-4 EEL = 341021.2306 VDWAALS = 217563.7733 EELEC = -2802270.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 63472.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527142.0943 EKtot = 532944.5078 EPtot = -2060086.6021 BOND = 21963.3588 ANGLE = 58206.1482 DIHED = 77226.8294 1-4 NB = 25752.1901 1-4 EEL = 340994.0105 VDWAALS = 216816.3154 EELEC = -2801045.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 63473.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527138.1553 EKtot = 533810.0605 EPtot = -2060948.2158 BOND = 22162.8519 ANGLE = 58484.9379 DIHED = 77280.6829 1-4 NB = 25606.1222 1-4 EEL = 341098.9835 VDWAALS = 216284.6113 EELEC = -2801866.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 63474.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527146.6106 EKtot = 532659.8524 EPtot = -2059806.4630 BOND = 22125.7529 ANGLE = 58400.7036 DIHED = 77387.0269 1-4 NB = 25551.6130 1-4 EEL = 341095.2096 VDWAALS = 218132.1006 EELEC = -2802498.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 63475.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527139.2966 EKtot = 533401.7576 EPtot = -2060541.0541 BOND = 22140.1970 ANGLE = 58618.2780 DIHED = 77216.4821 1-4 NB = 25537.1761 1-4 EEL = 341079.8281 VDWAALS = 217308.5550 EELEC = -2802441.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 63476.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527142.5689 EKtot = 532433.6033 EPtot = -2059576.1722 BOND = 22108.6041 ANGLE = 58409.4633 DIHED = 77446.5848 1-4 NB = 25644.2678 1-4 EEL = 341110.0790 VDWAALS = 216589.8987 EELEC = -2800885.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 63477.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527145.8298 EKtot = 533306.3781 EPtot = -2060452.2079 BOND = 21840.3005 ANGLE = 58401.8822 DIHED = 77375.3960 1-4 NB = 25614.1557 1-4 EEL = 341247.5512 VDWAALS = 216641.3639 EELEC = -2801572.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 63478.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527144.5424 EKtot = 532283.0626 EPtot = -2059427.6050 BOND = 21949.5161 ANGLE = 58554.8230 DIHED = 77499.5191 1-4 NB = 25625.5400 1-4 EEL = 341234.2487 VDWAALS = 217834.7090 EELEC = -2802125.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 63479.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527140.1815 EKtot = 532670.1197 EPtot = -2059810.3013 BOND = 22419.0902 ANGLE = 58643.3199 DIHED = 77450.5168 1-4 NB = 25697.8046 1-4 EEL = 341157.0130 VDWAALS = 217287.1412 EELEC = -2802465.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 63480.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527148.1427 EKtot = 532782.0438 EPtot = -2059930.1865 BOND = 21987.3160 ANGLE = 58429.2649 DIHED = 77335.9645 1-4 NB = 25781.5507 1-4 EEL = 341133.6326 VDWAALS = 217232.2293 EELEC = -2801830.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 63481.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527137.9893 EKtot = 533067.7585 EPtot = -2060205.7478 BOND = 22067.0146 ANGLE = 58605.1073 DIHED = 77461.4506 1-4 NB = 25729.0594 1-4 EEL = 341324.8597 VDWAALS = 217185.0898 EELEC = -2802578.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 63482.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527139.1077 EKtot = 533120.8610 EPtot = -2060259.9686 BOND = 22121.0519 ANGLE = 58778.8070 DIHED = 77500.6096 1-4 NB = 25618.7556 1-4 EEL = 341130.5300 VDWAALS = 217983.3371 EELEC = -2803393.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 63483.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527144.1250 EKtot = 532706.8402 EPtot = -2059850.9652 BOND = 22130.2052 ANGLE = 58407.4491 DIHED = 77381.0774 1-4 NB = 25680.2536 1-4 EEL = 341231.2535 VDWAALS = 216303.5959 EELEC = -2800984.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 63484.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527149.5952 EKtot = 532934.6428 EPtot = -2060084.2380 BOND = 21971.0386 ANGLE = 58230.3937 DIHED = 77395.4311 1-4 NB = 25739.0199 1-4 EEL = 341330.0644 VDWAALS = 216619.7516 EELEC = -2801369.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 63485.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527150.4885 EKtot = 533244.6552 EPtot = -2060395.1437 BOND = 22007.6102 ANGLE = 58561.4893 DIHED = 77479.2015 1-4 NB = 25612.3340 1-4 EEL = 340978.6788 VDWAALS = 216696.9177 EELEC = -2801731.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 63486.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527148.5860 EKtot = 533328.8024 EPtot = -2060477.3885 BOND = 21924.0088 ANGLE = 58631.8370 DIHED = 77491.5764 1-4 NB = 25730.9197 1-4 EEL = 341127.9160 VDWAALS = 217005.9073 EELEC = -2802389.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 63487.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527141.9770 EKtot = 532416.6982 EPtot = -2059558.6752 BOND = 22144.1555 ANGLE = 58577.6735 DIHED = 77522.9391 1-4 NB = 25708.4929 1-4 EEL = 341126.4697 VDWAALS = 218495.6446 EELEC = -2803134.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 63488.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527144.9517 EKtot = 532508.8449 EPtot = -2059653.7965 BOND = 22117.9795 ANGLE = 58676.3066 DIHED = 77280.3721 1-4 NB = 25668.6700 1-4 EEL = 340957.9819 VDWAALS = 217348.6942 EELEC = -2801703.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 63489.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527144.6088 EKtot = 532807.6348 EPtot = -2059952.2435 BOND = 22169.4215 ANGLE = 58318.9206 DIHED = 77277.3918 1-4 NB = 25612.3827 1-4 EEL = 340986.2807 VDWAALS = 216810.8363 EELEC = -2801127.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 63490.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527143.7468 EKtot = 533004.0311 EPtot = -2060147.7778 BOND = 22137.0035 ANGLE = 58555.2241 DIHED = 77302.8060 1-4 NB = 25722.5533 1-4 EEL = 341350.3457 VDWAALS = 217936.7728 EELEC = -2803152.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 63491.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527148.5608 EKtot = 533117.1354 EPtot = -2060265.6961 BOND = 22033.8860 ANGLE = 58228.7317 DIHED = 77544.8089 1-4 NB = 25611.2217 1-4 EEL = 341122.6875 VDWAALS = 217381.6468 EELEC = -2802188.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 63492.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527146.6962 EKtot = 533242.7714 EPtot = -2060389.4675 BOND = 22076.2032 ANGLE = 58669.2592 DIHED = 77397.0057 1-4 NB = 25663.7028 1-4 EEL = 341133.3730 VDWAALS = 217515.4766 EELEC = -2802844.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 63493.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527142.9623 EKtot = 532248.7923 EPtot = -2059391.7546 BOND = 22068.5213 ANGLE = 58493.0977 DIHED = 77349.6136 1-4 NB = 25701.2911 1-4 EEL = 341264.5041 VDWAALS = 217787.6160 EELEC = -2802056.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 63494.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527140.4977 EKtot = 532900.4587 EPtot = -2060040.9564 BOND = 22137.6458 ANGLE = 58522.5434 DIHED = 77440.4550 1-4 NB = 25646.1589 1-4 EEL = 341132.1874 VDWAALS = 217207.9916 EELEC = -2802127.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 63495.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1527141.6354 EKtot = 531774.3909 EPtot = -2058916.0262 BOND = 22002.2342 ANGLE = 58692.4951 DIHED = 77423.2909 1-4 NB = 25617.1572 1-4 EEL = 341377.5554 VDWAALS = 217046.3420 EELEC = -2801075.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 63496.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527143.0418 EKtot = 532575.6630 EPtot = -2059718.7048 BOND = 22050.5158 ANGLE = 58613.8789 DIHED = 77533.7044 1-4 NB = 25619.8171 1-4 EEL = 340760.5964 VDWAALS = 215321.6929 EELEC = -2799618.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 63497.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527140.5144 EKtot = 532733.4172 EPtot = -2059873.9316 BOND = 21982.9631 ANGLE = 58354.2513 DIHED = 77349.8058 1-4 NB = 25654.5949 1-4 EEL = 341283.0491 VDWAALS = 217762.7378 EELEC = -2802261.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 63498.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527146.9249 EKtot = 532760.0296 EPtot = -2059906.9544 BOND = 21890.6881 ANGLE = 58436.7940 DIHED = 77558.1068 1-4 NB = 25659.8633 1-4 EEL = 341243.5363 VDWAALS = 216206.7304 EELEC = -2800902.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 63499.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527149.9261 EKtot = 533738.4414 EPtot = -2060888.3675 BOND = 21861.7909 ANGLE = 58442.5415 DIHED = 77503.4506 1-4 NB = 25734.0294 1-4 EEL = 341121.6435 VDWAALS = 215713.1018 EELEC = -2801264.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 63500.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527149.6289 EKtot = 533441.4298 EPtot = -2060591.0587 BOND = 21867.3998 ANGLE = 58518.4445 DIHED = 77454.4561 1-4 NB = 25743.4503 1-4 EEL = 340989.5184 VDWAALS = 216618.7698 EELEC = -2801783.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 63501.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527143.1582 EKtot = 532153.3161 EPtot = -2059296.4742 BOND = 22313.7007 ANGLE = 58518.1059 DIHED = 77432.8534 1-4 NB = 25641.8976 1-4 EEL = 340810.5332 VDWAALS = 215897.0878 EELEC = -2799910.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 63502.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527143.2311 EKtot = 532506.4336 EPtot = -2059649.6647 BOND = 21818.0703 ANGLE = 58702.6219 DIHED = 77562.6316 1-4 NB = 25611.4563 1-4 EEL = 341215.2855 VDWAALS = 216443.0934 EELEC = -2801002.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 63503.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527146.4766 EKtot = 533454.7528 EPtot = -2060601.2294 BOND = 22100.0691 ANGLE = 58428.6036 DIHED = 77512.3334 1-4 NB = 25707.1917 1-4 EEL = 341141.5703 VDWAALS = 216951.2101 EELEC = -2802442.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 63504.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527138.7682 EKtot = 532135.9599 EPtot = -2059274.7282 BOND = 22119.3617 ANGLE = 58688.7648 DIHED = 77370.6287 1-4 NB = 25683.0543 1-4 EEL = 341422.9732 VDWAALS = 216717.1103 EELEC = -2801276.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 63505.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527146.1386 EKtot = 532319.2078 EPtot = -2059465.3464 BOND = 22041.1283 ANGLE = 59070.6882 DIHED = 77432.8872 1-4 NB = 25585.7373 1-4 EEL = 340872.3666 VDWAALS = 217791.9216 EELEC = -2802260.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 63506.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527147.4171 EKtot = 532636.4337 EPtot = -2059783.8508 BOND = 22152.9201 ANGLE = 58620.9432 DIHED = 77420.7272 1-4 NB = 25660.0349 1-4 EEL = 341053.1124 VDWAALS = 219350.2851 EELEC = -2804041.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 63507.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527146.3442 EKtot = 533714.5821 EPtot = -2060860.9263 BOND = 22057.6278 ANGLE = 58376.0540 DIHED = 77412.5582 1-4 NB = 25751.5395 1-4 EEL = 341154.8908 VDWAALS = 217517.1615 EELEC = -2803130.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 63508.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527141.5187 EKtot = 532831.5400 EPtot = -2059973.0587 BOND = 22297.0233 ANGLE = 58520.9489 DIHED = 77410.7735 1-4 NB = 25615.9042 1-4 EEL = 340906.5659 VDWAALS = 218404.2215 EELEC = -2803128.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 63509.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527146.6807 EKtot = 532534.5281 EPtot = -2059681.2088 BOND = 21967.5985 ANGLE = 58697.9290 DIHED = 77559.8231 1-4 NB = 25570.9695 1-4 EEL = 341043.1413 VDWAALS = 217037.6429 EELEC = -2801558.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 63510.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527149.6202 EKtot = 532705.8066 EPtot = -2059855.4268 BOND = 22219.8458 ANGLE = 58414.3831 DIHED = 77393.1765 1-4 NB = 25664.3300 1-4 EEL = 341056.8233 VDWAALS = 218025.0363 EELEC = -2802629.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 63511.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527140.7900 EKtot = 533724.5224 EPtot = -2060865.3124 BOND = 21771.4794 ANGLE = 58444.1321 DIHED = 77370.5641 1-4 NB = 25743.8762 1-4 EEL = 340867.3560 VDWAALS = 215410.1744 EELEC = -2800472.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 63512.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527150.2043 EKtot = 533388.9451 EPtot = -2060539.1493 BOND = 22058.4866 ANGLE = 58457.8387 DIHED = 77418.0999 1-4 NB = 25647.8542 1-4 EEL = 341075.2171 VDWAALS = 217081.9966 EELEC = -2802278.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 63513.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527144.3332 EKtot = 532847.0487 EPtot = -2059991.3819 BOND = 21897.7641 ANGLE = 58474.4545 DIHED = 77327.0452 1-4 NB = 25743.6044 1-4 EEL = 341162.9598 VDWAALS = 217815.3119 EELEC = -2802412.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 63514.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527143.3562 EKtot = 532457.9574 EPtot = -2059601.3136 BOND = 22183.0512 ANGLE = 58480.9235 DIHED = 77338.9500 1-4 NB = 25585.5437 1-4 EEL = 341075.7077 VDWAALS = 217405.4963 EELEC = -2801670.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 63515.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527136.8233 EKtot = 532207.6824 EPtot = -2059344.5056 BOND = 22065.4443 ANGLE = 58799.6471 DIHED = 77450.0681 1-4 NB = 25672.9023 1-4 EEL = 341000.9671 VDWAALS = 217695.7302 EELEC = -2802029.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 63516.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527148.7122 EKtot = 533203.7865 EPtot = -2060352.4987 BOND = 22085.3994 ANGLE = 58403.6847 DIHED = 77333.0956 1-4 NB = 25668.1807 1-4 EEL = 341458.2017 VDWAALS = 217988.9455 EELEC = -2803290.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 63517.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527139.3190 EKtot = 532513.3161 EPtot = -2059652.6351 BOND = 22200.6651 ANGLE = 58512.5063 DIHED = 77361.1149 1-4 NB = 25543.8981 1-4 EEL = 340706.1529 VDWAALS = 217486.9199 EELEC = -2801463.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 63518.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527141.7970 EKtot = 532657.6073 EPtot = -2059799.4043 BOND = 22062.4921 ANGLE = 58586.5877 DIHED = 77382.7149 1-4 NB = 25573.1555 1-4 EEL = 340605.9560 VDWAALS = 217169.1315 EELEC = -2801179.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 63519.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527133.8965 EKtot = 533317.5188 EPtot = -2060451.4153 BOND = 22153.8987 ANGLE = 58578.9265 DIHED = 77439.7325 1-4 NB = 25651.6447 1-4 EEL = 340842.3471 VDWAALS = 217566.2592 EELEC = -2802684.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 63520.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527144.9312 EKtot = 533368.2106 EPtot = -2060513.1418 BOND = 22188.1262 ANGLE = 57970.0383 DIHED = 77334.1251 1-4 NB = 25807.8796 1-4 EEL = 340975.8344 VDWAALS = 217303.5419 EELEC = -2802092.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 63521.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527136.0817 EKtot = 532407.2053 EPtot = -2059543.2871 BOND = 22146.4556 ANGLE = 58449.6093 DIHED = 77371.9123 1-4 NB = 25686.8606 1-4 EEL = 340889.0354 VDWAALS = 216884.3621 EELEC = -2800971.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 63522.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527140.4194 EKtot = 533170.7150 EPtot = -2060311.1344 BOND = 22046.7455 ANGLE = 58412.5167 DIHED = 77473.8551 1-4 NB = 25890.6768 1-4 EEL = 341107.0974 VDWAALS = 216409.7851 EELEC = -2801651.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 63523.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527139.4932 EKtot = 533129.5063 EPtot = -2060268.9995 BOND = 22065.1277 ANGLE = 58569.3573 DIHED = 77463.7000 1-4 NB = 25584.2120 1-4 EEL = 340977.5724 VDWAALS = 218576.4976 EELEC = -2803505.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 63524.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527145.1029 EKtot = 532982.0538 EPtot = -2060127.1567 BOND = 22135.2734 ANGLE = 58562.2031 DIHED = 77342.2220 1-4 NB = 25679.1728 1-4 EEL = 340972.4536 VDWAALS = 216823.3358 EELEC = -2801641.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 63525.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527142.3461 EKtot = 533342.0922 EPtot = -2060484.4383 BOND = 22102.2722 ANGLE = 58891.3348 DIHED = 77533.7338 1-4 NB = 25681.5146 1-4 EEL = 341323.7815 VDWAALS = 218203.3393 EELEC = -2804220.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 63526.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527140.7270 EKtot = 532452.9598 EPtot = -2059593.6868 BOND = 22292.1649 ANGLE = 58517.4834 DIHED = 77393.9077 1-4 NB = 25568.6748 1-4 EEL = 340917.8308 VDWAALS = 216773.2452 EELEC = -2801056.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 63527.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527138.8149 EKtot = 532934.6939 EPtot = -2060073.5089 BOND = 22132.3977 ANGLE = 58886.5783 DIHED = 77481.1792 1-4 NB = 25734.7149 1-4 EEL = 340936.9129 VDWAALS = 217416.1882 EELEC = -2802661.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 63528.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527143.1036 EKtot = 532990.5353 EPtot = -2060133.6389 BOND = 22197.9932 ANGLE = 58303.0413 DIHED = 77304.0959 1-4 NB = 25779.1346 1-4 EEL = 341205.5828 VDWAALS = 217126.1977 EELEC = -2802049.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 63529.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527145.6816 EKtot = 533556.4442 EPtot = -2060702.1259 BOND = 22027.6063 ANGLE = 58197.1963 DIHED = 77672.0938 1-4 NB = 25584.7789 1-4 EEL = 340788.6155 VDWAALS = 217803.9941 EELEC = -2802776.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 63530.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527143.6975 EKtot = 532814.2357 EPtot = -2059957.9332 BOND = 22219.8191 ANGLE = 58502.0022 DIHED = 77515.0127 1-4 NB = 25577.3332 1-4 EEL = 340972.5750 VDWAALS = 216780.5343 EELEC = -2801525.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 63531.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527146.0818 EKtot = 532760.4805 EPtot = -2059906.5623 BOND = 22126.3642 ANGLE = 58324.4710 DIHED = 77499.6260 1-4 NB = 25621.7901 1-4 EEL = 341079.1723 VDWAALS = 216713.0519 EELEC = -2801271.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 63532.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527139.7636 EKtot = 532265.7488 EPtot = -2059405.5125 BOND = 22042.2595 ANGLE = 58401.0708 DIHED = 77458.7956 1-4 NB = 25654.1665 1-4 EEL = 341086.1450 VDWAALS = 215967.9148 EELEC = -2800015.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 63533.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527137.1927 EKtot = 532736.9799 EPtot = -2059874.1726 BOND = 22188.3503 ANGLE = 58567.8902 DIHED = 77435.2427 1-4 NB = 25661.4776 1-4 EEL = 341005.4262 VDWAALS = 216571.9946 EELEC = -2801304.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 63534.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527142.5198 EKtot = 532418.3853 EPtot = -2059560.9051 BOND = 21976.4953 ANGLE = 58663.3714 DIHED = 77442.5411 1-4 NB = 25710.7967 1-4 EEL = 341135.0204 VDWAALS = 217768.2928 EELEC = -2802257.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 63535.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527138.1605 EKtot = 532680.4844 EPtot = -2059818.6449 BOND = 21901.3750 ANGLE = 58627.4652 DIHED = 77457.5258 1-4 NB = 25766.7034 1-4 EEL = 341438.9195 VDWAALS = 216862.3131 EELEC = -2801872.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 63536.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527136.2450 EKtot = 532686.0802 EPtot = -2059822.3252 BOND = 22305.0004 ANGLE = 58444.5715 DIHED = 77633.9595 1-4 NB = 25733.1905 1-4 EEL = 341003.9954 VDWAALS = 217314.8385 EELEC = -2802257.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 63537.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527145.6328 EKtot = 532411.7847 EPtot = -2059557.4174 BOND = 22118.8444 ANGLE = 58570.0871 DIHED = 77374.6444 1-4 NB = 25716.4220 1-4 EEL = 341050.4704 VDWAALS = 216720.8053 EELEC = -2801108.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 63538.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527142.8605 EKtot = 532596.9963 EPtot = -2059739.8568 BOND = 21996.7861 ANGLE = 58907.7117 DIHED = 77573.7685 1-4 NB = 25707.0445 1-4 EEL = 340942.8152 VDWAALS = 217717.2283 EELEC = -2802585.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 63539.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527137.4598 EKtot = 532382.8409 EPtot = -2059520.3008 BOND = 22168.1891 ANGLE = 58486.4370 DIHED = 77421.9769 1-4 NB = 25717.4123 1-4 EEL = 341220.2707 VDWAALS = 216876.1016 EELEC = -2801410.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 63540.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527141.6829 EKtot = 532651.1521 EPtot = -2059792.8349 BOND = 21859.7586 ANGLE = 58716.7617 DIHED = 77364.3053 1-4 NB = 25839.4225 1-4 EEL = 341358.7807 VDWAALS = 217883.7830 EELEC = -2802815.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 63541.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527137.3125 EKtot = 532233.3694 EPtot = -2059370.6818 BOND = 22145.1066 ANGLE = 58758.9107 DIHED = 77554.1002 1-4 NB = 25732.2507 1-4 EEL = 341127.8781 VDWAALS = 218759.3700 EELEC = -2803448.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 63542.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527135.1707 EKtot = 531912.9965 EPtot = -2059048.1673 BOND = 22138.2700 ANGLE = 58719.9848 DIHED = 77461.7438 1-4 NB = 25784.8152 1-4 EEL = 341022.6736 VDWAALS = 216887.6663 EELEC = -2801063.3209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 63543.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527143.8120 EKtot = 532701.8242 EPtot = -2059845.6362 BOND = 22095.3019 ANGLE = 58766.8064 DIHED = 77471.6645 1-4 NB = 25801.7270 1-4 EEL = 341062.6776 VDWAALS = 217642.2826 EELEC = -2802686.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 63544.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527140.6868 EKtot = 532637.2052 EPtot = -2059777.8920 BOND = 22070.9748 ANGLE = 58841.5386 DIHED = 77557.2097 1-4 NB = 25672.8682 1-4 EEL = 340910.1852 VDWAALS = 217814.1374 EELEC = -2802644.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 63545.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527140.2495 EKtot = 533331.0207 EPtot = -2060471.2702 BOND = 22101.2875 ANGLE = 58793.2073 DIHED = 77587.6125 1-4 NB = 25591.1609 1-4 EEL = 341270.0429 VDWAALS = 216522.1504 EELEC = -2802336.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 63546.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527138.1052 EKtot = 532664.0038 EPtot = -2059802.1090 BOND = 21972.4358 ANGLE = 58782.6034 DIHED = 77412.6879 1-4 NB = 25717.3809 1-4 EEL = 341311.1820 VDWAALS = 216448.2200 EELEC = -2801446.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 63547.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527146.6367 EKtot = 532979.5651 EPtot = -2060126.2018 BOND = 21955.5451 ANGLE = 58674.4744 DIHED = 77546.4058 1-4 NB = 25665.8995 1-4 EEL = 341166.6334 VDWAALS = 215661.7986 EELEC = -2800796.9586 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) = 63548.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527146.6408 EKtot = 532329.7025 EPtot = -2059476.3433 BOND = 22040.3511 ANGLE = 58597.6119 DIHED = 77424.1151 1-4 NB = 25783.3860 1-4 EEL = 341221.1892 VDWAALS = 216938.0498 EELEC = -2801481.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 63549.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527140.4170 EKtot = 533056.7388 EPtot = -2060197.1557 BOND = 22269.7490 ANGLE = 58596.4880 DIHED = 77491.3566 1-4 NB = 25593.3074 1-4 EEL = 340965.9556 VDWAALS = 216218.0375 EELEC = -2801332.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 63550.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1527138.7916 EKtot = 531780.3007 EPtot = -2058919.0923 BOND = 22142.2785 ANGLE = 58873.6481 DIHED = 77452.5790 1-4 NB = 25654.5602 1-4 EEL = 340889.6172 VDWAALS = 216935.5008 EELEC = -2800867.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 63551.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527144.9978 EKtot = 533222.8947 EPtot = -2060367.8925 BOND = 21933.6652 ANGLE = 58360.8832 DIHED = 77664.3360 1-4 NB = 25769.8024 1-4 EEL = 341174.4256 VDWAALS = 217581.3034 EELEC = -2802852.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 63552.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527144.2216 EKtot = 533512.9130 EPtot = -2060657.1346 BOND = 22100.8414 ANGLE = 58389.9645 DIHED = 77335.0688 1-4 NB = 25612.1267 1-4 EEL = 341145.1851 VDWAALS = 217376.7818 EELEC = -2802617.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 63553.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527139.2708 EKtot = 532784.9039 EPtot = -2059924.1746 BOND = 22126.0956 ANGLE = 58633.8109 DIHED = 77476.5512 1-4 NB = 25580.3950 1-4 EEL = 341428.3647 VDWAALS = 216922.9631 EELEC = -2802092.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 63554.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527141.9212 EKtot = 532908.2900 EPtot = -2060050.2112 BOND = 21963.4789 ANGLE = 58482.4320 DIHED = 77562.1172 1-4 NB = 25765.2925 1-4 EEL = 340999.2662 VDWAALS = 217474.2215 EELEC = -2802297.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 63555.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527136.3756 EKtot = 532825.2076 EPtot = -2059961.5832 BOND = 22046.8142 ANGLE = 58418.0554 DIHED = 77347.5305 1-4 NB = 25781.4838 1-4 EEL = 341290.5065 VDWAALS = 218015.4720 EELEC = -2802861.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 63556.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527136.2114 EKtot = 533107.4659 EPtot = -2060243.6772 BOND = 22125.0339 ANGLE = 58521.2016 DIHED = 77424.6833 1-4 NB = 25623.5484 1-4 EEL = 340951.4292 VDWAALS = 217997.9959 EELEC = -2802887.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 63557.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527140.9501 EKtot = 532919.7344 EPtot = -2060060.6845 BOND = 22031.2251 ANGLE = 58535.6907 DIHED = 77413.0896 1-4 NB = 25743.2849 1-4 EEL = 340932.2424 VDWAALS = 217849.4156 EELEC = -2802565.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 63558.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527134.6918 EKtot = 532874.7535 EPtot = -2060009.4453 BOND = 21934.5810 ANGLE = 58736.1285 DIHED = 77401.5905 1-4 NB = 25678.3795 1-4 EEL = 341315.1197 VDWAALS = 216330.6917 EELEC = -2801405.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 63559.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527141.4040 EKtot = 532426.7853 EPtot = -2059568.1893 BOND = 21949.1614 ANGLE = 58406.6126 DIHED = 77564.1100 1-4 NB = 25657.6962 1-4 EEL = 341343.5707 VDWAALS = 218032.4227 EELEC = -2802521.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 63560.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527140.5737 EKtot = 532630.0709 EPtot = -2059770.6446 BOND = 22139.5976 ANGLE = 58195.8002 DIHED = 77373.8655 1-4 NB = 25641.2227 1-4 EEL = 341231.8193 VDWAALS = 216547.1365 EELEC = -2800900.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 63561.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527137.2611 EKtot = 532796.6848 EPtot = -2059933.9459 BOND = 21926.3973 ANGLE = 58365.5979 DIHED = 77475.1688 1-4 NB = 25762.3384 1-4 EEL = 341367.7166 VDWAALS = 216100.6454 EELEC = -2800931.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 63562.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527139.0270 EKtot = 532772.7656 EPtot = -2059911.7926 BOND = 21900.3807 ANGLE = 58561.2473 DIHED = 77432.7207 1-4 NB = 25691.9543 1-4 EEL = 341095.1965 VDWAALS = 216396.8825 EELEC = -2800990.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 63563.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527144.0774 EKtot = 532360.6489 EPtot = -2059504.7263 BOND = 21851.7217 ANGLE = 58770.6787 DIHED = 77305.9485 1-4 NB = 25613.7986 1-4 EEL = 341082.5870 VDWAALS = 216708.2534 EELEC = -2800837.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 63564.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527143.1847 EKtot = 533154.6213 EPtot = -2060297.8060 BOND = 21987.2290 ANGLE = 58553.1021 DIHED = 77292.5309 1-4 NB = 25768.0925 1-4 EEL = 341277.3906 VDWAALS = 216525.8212 EELEC = -2801701.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 63565.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527148.0107 EKtot = 533494.7324 EPtot = -2060642.7431 BOND = 22086.9117 ANGLE = 58584.5223 DIHED = 77398.4351 1-4 NB = 25707.9215 1-4 EEL = 341454.0054 VDWAALS = 216447.6171 EELEC = -2802322.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 63566.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527143.7381 EKtot = 532810.5465 EPtot = -2059954.2846 BOND = 22238.8111 ANGLE = 58541.7538 DIHED = 77512.0993 1-4 NB = 25661.2001 1-4 EEL = 341178.1008 VDWAALS = 216062.7031 EELEC = -2801148.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 63567.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527137.6005 EKtot = 531933.4407 EPtot = -2059071.0412 BOND = 22225.8961 ANGLE = 58684.5291 DIHED = 77344.2025 1-4 NB = 25582.0254 1-4 EEL = 341001.5076 VDWAALS = 216944.8903 EELEC = -2800854.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 63568.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527140.8492 EKtot = 532747.8660 EPtot = -2059888.7152 BOND = 22094.2960 ANGLE = 58443.8653 DIHED = 77457.1493 1-4 NB = 25808.7939 1-4 EEL = 341204.4481 VDWAALS = 217680.0751 EELEC = -2802577.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 63569.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527141.6141 EKtot = 533222.8119 EPtot = -2060364.4259 BOND = 21890.7008 ANGLE = 58794.0188 DIHED = 77426.6424 1-4 NB = 25643.0421 1-4 EEL = 341415.1932 VDWAALS = 216358.5874 EELEC = -2801892.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 63570.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527136.4987 EKtot = 532223.0247 EPtot = -2059359.5234 BOND = 22016.8842 ANGLE = 58714.0182 DIHED = 77376.2331 1-4 NB = 25706.6324 1-4 EEL = 341440.4966 VDWAALS = 217772.3976 EELEC = -2802386.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 63571.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527139.2973 EKtot = 532595.6809 EPtot = -2059734.9782 BOND = 22134.5969 ANGLE = 58747.5887 DIHED = 77335.6098 1-4 NB = 25752.5162 1-4 EEL = 341106.5016 VDWAALS = 216374.0255 EELEC = -2801185.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 63572.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527140.3409 EKtot = 532576.1753 EPtot = -2059716.5162 BOND = 22114.1730 ANGLE = 58281.0763 DIHED = 77534.9557 1-4 NB = 25650.7345 1-4 EEL = 341285.6500 VDWAALS = 218157.4068 EELEC = -2802740.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 63573.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527144.5432 EKtot = 532586.3549 EPtot = -2059730.8981 BOND = 21818.0569 ANGLE = 58397.3476 DIHED = 77498.0299 1-4 NB = 25700.2726 1-4 EEL = 341382.5706 VDWAALS = 217105.2529 EELEC = -2801632.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 63574.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527146.6086 EKtot = 532783.8108 EPtot = -2059930.4194 BOND = 22078.5169 ANGLE = 58331.1254 DIHED = 77435.0193 1-4 NB = 25644.7889 1-4 EEL = 341015.7350 VDWAALS = 217790.4579 EELEC = -2802226.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 63575.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527133.4298 EKtot = 532410.5187 EPtot = -2059543.9484 BOND = 21849.0321 ANGLE = 58537.2849 DIHED = 77414.3413 1-4 NB = 25619.2698 1-4 EEL = 340806.9210 VDWAALS = 216834.7202 EELEC = -2800605.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 63576.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527134.0195 EKtot = 533031.1351 EPtot = -2060165.1546 BOND = 22052.5041 ANGLE = 58479.9702 DIHED = 77306.8432 1-4 NB = 25619.4951 1-4 EEL = 341182.2954 VDWAALS = 217963.2016 EELEC = -2802769.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 63577.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527133.9021 EKtot = 532331.8206 EPtot = -2059465.7227 BOND = 22104.2562 ANGLE = 58279.3640 DIHED = 77426.9777 1-4 NB = 25729.3764 1-4 EEL = 341310.5673 VDWAALS = 217992.0187 EELEC = -2802308.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 63578.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527137.9038 EKtot = 532871.2501 EPtot = -2060009.1538 BOND = 22140.1032 ANGLE = 58374.3488 DIHED = 77469.5700 1-4 NB = 25676.3537 1-4 EEL = 341301.1376 VDWAALS = 217534.9467 EELEC = -2802505.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 63579.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527140.8975 EKtot = 532190.7754 EPtot = -2059331.6730 BOND = 22002.5191 ANGLE = 58738.4793 DIHED = 77431.0232 1-4 NB = 25537.3833 1-4 EEL = 340970.9361 VDWAALS = 216033.2655 EELEC = -2800045.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 63580.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527146.1148 EKtot = 532439.7976 EPtot = -2059585.9125 BOND = 22208.3887 ANGLE = 58299.8275 DIHED = 77507.7399 1-4 NB = 25712.2730 1-4 EEL = 341199.9337 VDWAALS = 218200.5299 EELEC = -2802714.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 63581.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527141.7690 EKtot = 532171.3378 EPtot = -2059313.1068 BOND = 22036.6296 ANGLE = 58584.9919 DIHED = 77584.2852 1-4 NB = 25683.9555 1-4 EEL = 341071.7563 VDWAALS = 218122.9790 EELEC = -2802397.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 63582.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527142.5254 EKtot = 532987.8795 EPtot = -2060130.4049 BOND = 22218.7994 ANGLE = 58487.3449 DIHED = 77359.0377 1-4 NB = 25774.1028 1-4 EEL = 341168.9545 VDWAALS = 217679.2611 EELEC = -2802817.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 63583.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527140.8061 EKtot = 533550.2649 EPtot = -2060691.0710 BOND = 22147.0851 ANGLE = 58688.4013 DIHED = 77356.0552 1-4 NB = 25654.9552 1-4 EEL = 341257.3163 VDWAALS = 217184.6400 EELEC = -2802979.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 63584.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527147.3328 EKtot = 533578.4249 EPtot = -2060725.7576 BOND = 22181.5361 ANGLE = 58325.9033 DIHED = 77303.7150 1-4 NB = 25564.6952 1-4 EEL = 341283.7423 VDWAALS = 217000.4103 EELEC = -2802385.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 63585.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527140.1143 EKtot = 532739.3403 EPtot = -2059879.4546 BOND = 21995.1331 ANGLE = 58383.1343 DIHED = 77657.7065 1-4 NB = 25704.6249 1-4 EEL = 341131.2734 VDWAALS = 216602.6490 EELEC = -2801353.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 63586.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527138.9478 EKtot = 532792.2660 EPtot = -2059931.2138 BOND = 21988.9858 ANGLE = 58675.9879 DIHED = 77533.9324 1-4 NB = 25637.5021 1-4 EEL = 341240.9538 VDWAALS = 215853.8974 EELEC = -2800862.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 63587.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1527143.6686 EKtot = 533917.0076 EPtot = -2061060.6762 BOND = 21974.5327 ANGLE = 58532.0537 DIHED = 77396.0865 1-4 NB = 25762.0556 1-4 EEL = 341047.9129 VDWAALS = 216933.7305 EELEC = -2802707.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 63588.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527138.5729 EKtot = 532749.9170 EPtot = -2059888.4898 BOND = 22173.8136 ANGLE = 58407.8679 DIHED = 77469.7258 1-4 NB = 25607.0741 1-4 EEL = 341368.3464 VDWAALS = 218090.9621 EELEC = -2803006.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 63589.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527138.7672 EKtot = 532706.5950 EPtot = -2059845.3622 BOND = 22124.6198 ANGLE = 58285.8784 DIHED = 77569.4293 1-4 NB = 25707.7478 1-4 EEL = 341475.2785 VDWAALS = 218609.1027 EELEC = -2803617.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 63590.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527138.9464 EKtot = 532992.5712 EPtot = -2060131.5176 BOND = 22039.9321 ANGLE = 58512.1081 DIHED = 77427.2883 1-4 NB = 25556.5435 1-4 EEL = 340836.3656 VDWAALS = 217230.5011 EELEC = -2801734.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 63591.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527142.7022 EKtot = 532976.3019 EPtot = -2060119.0041 BOND = 22014.6584 ANGLE = 58299.6061 DIHED = 77430.1492 1-4 NB = 25617.3030 1-4 EEL = 341159.5033 VDWAALS = 217659.0182 EELEC = -2802299.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 63592.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527141.0257 EKtot = 532959.4059 EPtot = -2060100.4316 BOND = 22079.3153 ANGLE = 58647.3671 DIHED = 77410.2874 1-4 NB = 25580.2621 1-4 EEL = 341167.8527 VDWAALS = 216764.4014 EELEC = -2801749.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 63593.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527143.3869 EKtot = 532768.3304 EPtot = -2059911.7173 BOND = 22000.6536 ANGLE = 58526.0209 DIHED = 77432.5966 1-4 NB = 25576.9306 1-4 EEL = 341394.6318 VDWAALS = 217109.4805 EELEC = -2801952.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 63594.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527142.4033 EKtot = 532138.4722 EPtot = -2059280.8755 BOND = 21997.2443 ANGLE = 58367.6678 DIHED = 77372.3477 1-4 NB = 25714.4479 1-4 EEL = 341087.0479 VDWAALS = 217107.9084 EELEC = -2800927.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 63595.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527143.1425 EKtot = 533044.1160 EPtot = -2060187.2585 BOND = 21983.5746 ANGLE = 58225.2738 DIHED = 77419.5695 1-4 NB = 25716.7815 1-4 EEL = 341244.9103 VDWAALS = 216612.6714 EELEC = -2801390.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 63596.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527139.5270 EKtot = 532627.7511 EPtot = -2059767.2781 BOND = 21958.1077 ANGLE = 58741.4541 DIHED = 77301.0764 1-4 NB = 25710.4872 1-4 EEL = 340872.6412 VDWAALS = 217534.4115 EELEC = -2801885.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 63597.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527139.0944 EKtot = 532986.8856 EPtot = -2060125.9800 BOND = 22125.6471 ANGLE = 58146.4057 DIHED = 77426.8361 1-4 NB = 25753.7357 1-4 EEL = 341292.7548 VDWAALS = 217829.2760 EELEC = -2802700.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 63598.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527142.4221 EKtot = 533444.5915 EPtot = -2060587.0135 BOND = 22154.8474 ANGLE = 58441.5156 DIHED = 77347.7651 1-4 NB = 25734.3341 1-4 EEL = 341489.6097 VDWAALS = 217294.7645 EELEC = -2803049.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 63599.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527138.3834 EKtot = 532733.0688 EPtot = -2059871.4522 BOND = 22089.2899 ANGLE = 58395.5005 DIHED = 77627.8882 1-4 NB = 25758.6388 1-4 EEL = 341308.6334 VDWAALS = 217741.9859 EELEC = -2802793.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 63600.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527143.1627 EKtot = 533593.7506 EPtot = -2060736.9133 BOND = 21996.5216 ANGLE = 58482.7991 DIHED = 77586.5977 1-4 NB = 25638.2132 1-4 EEL = 340981.9884 VDWAALS = 217772.5999 EELEC = -2803195.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 63601.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527139.5768 EKtot = 533045.5721 EPtot = -2060185.1489 BOND = 22051.1272 ANGLE = 58464.8630 DIHED = 77409.1369 1-4 NB = 25770.2215 1-4 EEL = 341228.3250 VDWAALS = 217018.6068 EELEC = -2802127.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 63602.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527147.3195 EKtot = 533071.4572 EPtot = -2060218.7767 BOND = 21956.5730 ANGLE = 58581.9249 DIHED = 77509.3335 1-4 NB = 25588.0495 1-4 EEL = 341028.2976 VDWAALS = 217647.7359 EELEC = -2802530.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 63603.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527143.4072 EKtot = 532911.6251 EPtot = -2060055.0323 BOND = 21978.2338 ANGLE = 58541.9881 DIHED = 77448.4387 1-4 NB = 25661.0907 1-4 EEL = 341434.2608 VDWAALS = 216845.5989 EELEC = -2801964.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 63604.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527138.0024 EKtot = 532329.9802 EPtot = -2059467.9826 BOND = 21977.3085 ANGLE = 58588.7448 DIHED = 77668.3063 1-4 NB = 25612.1434 1-4 EEL = 341412.2115 VDWAALS = 217282.4098 EELEC = -2802009.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 63605.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527141.4673 EKtot = 531894.0225 EPtot = -2059035.4899 BOND = 22067.2156 ANGLE = 58525.5816 DIHED = 77403.6793 1-4 NB = 25627.0812 1-4 EEL = 341373.7643 VDWAALS = 216204.3047 EELEC = -2800237.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 63606.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527146.6074 EKtot = 533806.3474 EPtot = -2060952.9548 BOND = 22064.1745 ANGLE = 58597.1898 DIHED = 77515.1658 1-4 NB = 25723.2126 1-4 EEL = 341443.6784 VDWAALS = 217873.1582 EELEC = -2804169.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 63607.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527139.8284 EKtot = 532072.1310 EPtot = -2059211.9595 BOND = 22100.8482 ANGLE = 58790.1064 DIHED = 77561.7600 1-4 NB = 25699.6296 1-4 EEL = 341073.7334 VDWAALS = 217312.4721 EELEC = -2801750.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 63608.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527145.2791 EKtot = 532362.5695 EPtot = -2059507.8486 BOND = 21935.7943 ANGLE = 58779.6350 DIHED = 77607.2834 1-4 NB = 25801.4583 1-4 EEL = 341095.8155 VDWAALS = 216446.9803 EELEC = -2801174.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 63609.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527135.1402 EKtot = 533062.8549 EPtot = -2060197.9951 BOND = 22228.2644 ANGLE = 58661.0837 DIHED = 77582.9613 1-4 NB = 25736.1005 1-4 EEL = 341336.0384 VDWAALS = 217052.0813 EELEC = -2802794.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 63610.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527139.6705 EKtot = 532896.1379 EPtot = -2060035.8084 BOND = 22199.1863 ANGLE = 58699.8668 DIHED = 77549.0227 1-4 NB = 25717.2618 1-4 EEL = 341358.8698 VDWAALS = 217857.3023 EELEC = -2803417.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 63611.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527140.0284 EKtot = 532220.5329 EPtot = -2059360.5613 BOND = 22265.3201 ANGLE = 58540.0792 DIHED = 77468.8014 1-4 NB = 25636.2348 1-4 EEL = 341173.4414 VDWAALS = 216426.5076 EELEC = -2800870.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 63612.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527146.3672 EKtot = 532290.6044 EPtot = -2059436.9716 BOND = 22240.2899 ANGLE = 58935.9805 DIHED = 77485.0259 1-4 NB = 25603.3595 1-4 EEL = 341061.2064 VDWAALS = 216714.9071 EELEC = -2801477.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 63613.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527141.2335 EKtot = 532984.0825 EPtot = -2060125.3160 BOND = 22387.1224 ANGLE = 58494.5244 DIHED = 77392.0087 1-4 NB = 25590.1965 1-4 EEL = 340981.1833 VDWAALS = 217377.0806 EELEC = -2802347.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 63614.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527134.9334 EKtot = 532782.5303 EPtot = -2059917.4637 BOND = 22069.3470 ANGLE = 58627.9302 DIHED = 77387.4184 1-4 NB = 25734.2956 1-4 EEL = 341335.0962 VDWAALS = 216673.7161 EELEC = -2801745.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 63615.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527137.6411 EKtot = 533023.7806 EPtot = -2060161.4218 BOND = 22271.3467 ANGLE = 58548.9596 DIHED = 77438.0883 1-4 NB = 25646.0964 1-4 EEL = 340818.3327 VDWAALS = 216571.1990 EELEC = -2801455.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 63616.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527137.2767 EKtot = 531965.4891 EPtot = -2059102.7659 BOND = 22013.2795 ANGLE = 58602.2730 DIHED = 77443.6454 1-4 NB = 25722.5780 1-4 EEL = 341053.1668 VDWAALS = 217299.5492 EELEC = -2801237.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 63617.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527140.0097 EKtot = 532773.8750 EPtot = -2059913.8847 BOND = 21975.5435 ANGLE = 58335.2350 DIHED = 77493.4719 1-4 NB = 25587.0529 1-4 EEL = 341176.1834 VDWAALS = 216249.6325 EELEC = -2800731.0039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 63618.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527143.1958 EKtot = 533086.7303 EPtot = -2060229.9261 BOND = 22069.2121 ANGLE = 58096.7779 DIHED = 77498.0153 1-4 NB = 25575.2534 1-4 EEL = 341434.9580 VDWAALS = 216584.8280 EELEC = -2801488.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 63619.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527140.9489 EKtot = 533090.9893 EPtot = -2060231.9381 BOND = 22028.2117 ANGLE = 58419.9425 DIHED = 77523.1681 1-4 NB = 25626.2106 1-4 EEL = 341126.3766 VDWAALS = 217021.4323 EELEC = -2801977.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 63620.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1527140.6409 EKtot = 534087.2324 EPtot = -2061227.8733 BOND = 22081.3143 ANGLE = 58428.6042 DIHED = 77360.2042 1-4 NB = 25660.1097 1-4 EEL = 341148.7979 VDWAALS = 217696.9522 EELEC = -2803603.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 63621.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527137.7511 EKtot = 532974.0454 EPtot = -2060111.7964 BOND = 22243.3914 ANGLE = 58181.6680 DIHED = 77380.6964 1-4 NB = 25705.4932 1-4 EEL = 341418.3822 VDWAALS = 217519.8404 EELEC = -2802561.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 63622.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527139.8688 EKtot = 532772.4945 EPtot = -2059912.3633 BOND = 22037.3630 ANGLE = 58414.4288 DIHED = 77582.9796 1-4 NB = 25614.3918 1-4 EEL = 341306.4139 VDWAALS = 216035.5940 EELEC = -2800903.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 63623.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527141.7705 EKtot = 533185.6433 EPtot = -2060327.4138 BOND = 22084.1459 ANGLE = 58450.3055 DIHED = 77382.5066 1-4 NB = 25552.6970 1-4 EEL = 341439.2429 VDWAALS = 216874.1844 EELEC = -2802110.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 63624.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527135.6728 EKtot = 532454.0234 EPtot = -2059589.6963 BOND = 21888.1232 ANGLE = 58810.9242 DIHED = 77281.9529 1-4 NB = 25716.4960 1-4 EEL = 341235.3465 VDWAALS = 216738.6535 EELEC = -2801261.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 63625.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527141.2335 EKtot = 532448.8926 EPtot = -2059590.1261 BOND = 22142.6358 ANGLE = 58114.2565 DIHED = 77563.6813 1-4 NB = 25646.5012 1-4 EEL = 341293.8671 VDWAALS = 217646.7068 EELEC = -2801997.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 63626.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527141.7649 EKtot = 533265.3515 EPtot = -2060407.1164 BOND = 22178.8468 ANGLE = 58197.3372 DIHED = 77549.5171 1-4 NB = 25743.0711 1-4 EEL = 341244.0189 VDWAALS = 217812.7331 EELEC = -2803132.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 63627.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527144.8431 EKtot = 532785.1259 EPtot = -2059929.9691 BOND = 22147.2378 ANGLE = 58228.2268 DIHED = 77508.0607 1-4 NB = 25753.8821 1-4 EEL = 341165.8245 VDWAALS = 216940.4493 EELEC = -2801673.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 63628.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527137.0428 EKtot = 532808.8062 EPtot = -2059945.8490 BOND = 22238.7629 ANGLE = 58693.3528 DIHED = 77586.5380 1-4 NB = 25651.6956 1-4 EEL = 341249.9342 VDWAALS = 217951.8255 EELEC = -2803317.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 63629.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527139.4163 EKtot = 533693.4193 EPtot = -2060832.8356 BOND = 21946.8456 ANGLE = 58252.4168 DIHED = 77500.8751 1-4 NB = 25639.0192 1-4 EEL = 341046.8255 VDWAALS = 217934.9056 EELEC = -2803153.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 63630.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527140.1507 EKtot = 532876.9294 EPtot = -2060017.0801 BOND = 22056.3165 ANGLE = 58358.5092 DIHED = 77509.5516 1-4 NB = 25663.7909 1-4 EEL = 341386.5881 VDWAALS = 218627.8418 EELEC = -2803619.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 63631.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527138.7594 EKtot = 532081.1121 EPtot = -2059219.8715 BOND = 22247.2607 ANGLE = 58247.5096 DIHED = 77431.2913 1-4 NB = 25619.6755 1-4 EEL = 341441.3537 VDWAALS = 218141.0555 EELEC = -2802348.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 63632.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527139.3227 EKtot = 532689.4415 EPtot = -2059828.7642 BOND = 22094.1883 ANGLE = 58408.4191 DIHED = 77586.8272 1-4 NB = 25666.8884 1-4 EEL = 341417.0464 VDWAALS = 217763.1502 EELEC = -2802765.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 63633.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527136.8555 EKtot = 532366.6589 EPtot = -2059503.5143 BOND = 22059.6584 ANGLE = 58567.7029 DIHED = 77378.9434 1-4 NB = 25591.2888 1-4 EEL = 341205.9897 VDWAALS = 216132.8166 EELEC = -2800439.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 63634.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527138.4898 EKtot = 532707.0280 EPtot = -2059845.5178 BOND = 22174.3055 ANGLE = 58435.2470 DIHED = 77548.9262 1-4 NB = 25523.8363 1-4 EEL = 341042.7178 VDWAALS = 216369.6318 EELEC = -2800940.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 63635.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527140.0216 EKtot = 532395.6192 EPtot = -2059535.6409 BOND = 21831.2040 ANGLE = 58285.5695 DIHED = 77332.2078 1-4 NB = 25586.7628 1-4 EEL = 341169.8566 VDWAALS = 218056.8088 EELEC = -2801798.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 63636.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527135.5730 EKtot = 532396.6697 EPtot = -2059532.2427 BOND = 22015.0135 ANGLE = 58441.2848 DIHED = 77294.8774 1-4 NB = 25624.2841 1-4 EEL = 341186.5229 VDWAALS = 216286.2058 EELEC = -2800380.4312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 63637.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527132.1320 EKtot = 532355.7305 EPtot = -2059487.8625 BOND = 22005.4548 ANGLE = 58146.4302 DIHED = 77335.5827 1-4 NB = 25679.0824 1-4 EEL = 341198.3034 VDWAALS = 216230.8556 EELEC = -2800083.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 63638.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1527143.0935 EKtot = 533946.1649 EPtot = -2061089.2585 BOND = 21963.2889 ANGLE = 58149.4068 DIHED = 77411.7551 1-4 NB = 25593.6163 1-4 EEL = 341037.6272 VDWAALS = 217272.4430 EELEC = -2802517.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 63639.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527140.7261 EKtot = 532791.2540 EPtot = -2059931.9800 BOND = 22060.2032 ANGLE = 58409.1921 DIHED = 77416.4810 1-4 NB = 25633.1536 1-4 EEL = 341056.1566 VDWAALS = 217018.3562 EELEC = -2801525.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 63640.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527140.9157 EKtot = 532386.4067 EPtot = -2059527.3224 BOND = 21893.0579 ANGLE = 58529.7896 DIHED = 77678.8620 1-4 NB = 25704.5405 1-4 EEL = 341348.1400 VDWAALS = 217744.5714 EELEC = -2802426.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 63641.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527140.8485 EKtot = 533392.3229 EPtot = -2060533.1715 BOND = 22108.2550 ANGLE = 58365.8573 DIHED = 77452.3449 1-4 NB = 25608.2613 1-4 EEL = 340987.2644 VDWAALS = 217308.8522 EELEC = -2802364.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 63642.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527141.8300 EKtot = 533091.2937 EPtot = -2060233.1238 BOND = 22001.2828 ANGLE = 58462.2149 DIHED = 77622.8433 1-4 NB = 25653.2542 1-4 EEL = 341371.0972 VDWAALS = 217785.4492 EELEC = -2803129.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 63643.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527138.5550 EKtot = 532825.1118 EPtot = -2059963.6669 BOND = 22039.0909 ANGLE = 58684.6502 DIHED = 77370.6124 1-4 NB = 25766.5922 1-4 EEL = 341259.8433 VDWAALS = 216635.1036 EELEC = -2801719.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 63644.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527139.2983 EKtot = 533032.4046 EPtot = -2060171.7029 BOND = 22075.1172 ANGLE = 58504.2066 DIHED = 77473.3162 1-4 NB = 25615.6506 1-4 EEL = 341333.3778 VDWAALS = 217434.7150 EELEC = -2802608.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 63645.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527137.6046 EKtot = 532278.0798 EPtot = -2059415.6843 BOND = 22027.0221 ANGLE = 58279.7970 DIHED = 77387.1009 1-4 NB = 25823.8631 1-4 EEL = 341331.8409 VDWAALS = 216458.5110 EELEC = -2800723.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 63646.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527136.9379 EKtot = 533144.8947 EPtot = -2060281.8326 BOND = 21844.8074 ANGLE = 58504.3587 DIHED = 77362.4259 1-4 NB = 25674.1936 1-4 EEL = 341117.3585 VDWAALS = 216748.3097 EELEC = -2801533.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 63647.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527138.9252 EKtot = 532401.4379 EPtot = -2059540.3631 BOND = 22190.3587 ANGLE = 58191.6011 DIHED = 77384.6691 1-4 NB = 25632.3915 1-4 EEL = 341315.8615 VDWAALS = 217470.8624 EELEC = -2801726.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 63648.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527139.8806 EKtot = 533099.3632 EPtot = -2060239.2437 BOND = 22025.8955 ANGLE = 58438.5952 DIHED = 77458.5930 1-4 NB = 25786.8479 1-4 EEL = 341472.8087 VDWAALS = 216496.5324 EELEC = -2801918.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 63649.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527137.9938 EKtot = 533041.7923 EPtot = -2060179.7861 BOND = 22143.7670 ANGLE = 58186.1338 DIHED = 77516.6739 1-4 NB = 25713.9083 1-4 EEL = 341453.8506 VDWAALS = 218543.9927 EELEC = -2803738.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 63650.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527141.6684 EKtot = 533207.8810 EPtot = -2060349.5494 BOND = 21759.4420 ANGLE = 58480.4201 DIHED = 77546.8140 1-4 NB = 25627.6166 1-4 EEL = 341328.1585 VDWAALS = 217964.6709 EELEC = -2803056.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 63651.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527139.2185 EKtot = 533417.2683 EPtot = -2060556.4868 BOND = 21914.2289 ANGLE = 58441.2247 DIHED = 77653.2450 1-4 NB = 25685.9945 1-4 EEL = 341488.7938 VDWAALS = 217561.9652 EELEC = -2803301.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 63652.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527140.9465 EKtot = 532931.3122 EPtot = -2060072.2587 BOND = 21950.5407 ANGLE = 58172.6376 DIHED = 77340.0316 1-4 NB = 25788.3921 1-4 EEL = 341180.8520 VDWAALS = 217822.1526 EELEC = -2802326.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 63653.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527141.8894 EKtot = 533181.5729 EPtot = -2060323.4623 BOND = 22037.2029 ANGLE = 58420.2914 DIHED = 77497.5070 1-4 NB = 25727.7952 1-4 EEL = 341321.5873 VDWAALS = 217609.7516 EELEC = -2802937.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 63654.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527142.1203 EKtot = 532152.4367 EPtot = -2059294.5570 BOND = 22074.1036 ANGLE = 58589.3966 DIHED = 77640.5061 1-4 NB = 25638.6395 1-4 EEL = 341092.9781 VDWAALS = 217435.9349 EELEC = -2801766.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 63655.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527140.2858 EKtot = 532884.7383 EPtot = -2060025.0241 BOND = 21979.9234 ANGLE = 58468.7779 DIHED = 77370.5156 1-4 NB = 25588.4417 1-4 EEL = 340964.2272 VDWAALS = 217958.1620 EELEC = -2802355.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 63656.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527135.6336 EKtot = 532691.0829 EPtot = -2059826.7165 BOND = 22061.7555 ANGLE = 58337.6087 DIHED = 77361.3664 1-4 NB = 25637.1186 1-4 EEL = 341306.4233 VDWAALS = 217747.6513 EELEC = -2802278.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 63657.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527138.2195 EKtot = 532880.9170 EPtot = -2060019.1366 BOND = 21843.2786 ANGLE = 58486.6280 DIHED = 77362.6409 1-4 NB = 25735.5572 1-4 EEL = 341399.2666 VDWAALS = 217387.3088 EELEC = -2802233.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 63658.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527138.3353 EKtot = 532990.4796 EPtot = -2060128.8149 BOND = 22053.1000 ANGLE = 58534.4295 DIHED = 77466.9940 1-4 NB = 25577.8594 1-4 EEL = 340969.9066 VDWAALS = 217651.1498 EELEC = -2802382.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 63659.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527138.0317 EKtot = 532558.7504 EPtot = -2059696.7820 BOND = 21811.1436 ANGLE = 58659.0734 DIHED = 77402.0588 1-4 NB = 25660.5490 1-4 EEL = 341331.1949 VDWAALS = 216224.7530 EELEC = -2800785.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 63660.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527140.4819 EKtot = 532659.4662 EPtot = -2059799.9481 BOND = 21912.7069 ANGLE = 58547.0963 DIHED = 77387.7265 1-4 NB = 25647.8638 1-4 EEL = 341306.7686 VDWAALS = 217169.0699 EELEC = -2801771.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 63661.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527140.6784 EKtot = 532912.2086 EPtot = -2060052.8870 BOND = 22096.6128 ANGLE = 58316.5085 DIHED = 77548.8284 1-4 NB = 25678.4034 1-4 EEL = 340848.9266 VDWAALS = 217854.3486 EELEC = -2802396.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 63662.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527129.0573 EKtot = 532425.2501 EPtot = -2059554.3074 BOND = 22271.0401 ANGLE = 58697.4675 DIHED = 77434.9872 1-4 NB = 25487.6117 1-4 EEL = 341159.2535 VDWAALS = 217493.8667 EELEC = -2802098.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 63663.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527137.0573 EKtot = 532773.8705 EPtot = -2059910.9278 BOND = 22059.4908 ANGLE = 58647.6405 DIHED = 77575.9794 1-4 NB = 25596.9732 1-4 EEL = 341140.8344 VDWAALS = 217533.1953 EELEC = -2802465.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 63664.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527136.5129 EKtot = 532169.2260 EPtot = -2059305.7389 BOND = 21990.4222 ANGLE = 58295.7266 DIHED = 77336.0511 1-4 NB = 25655.4457 1-4 EEL = 341211.6598 VDWAALS = 215446.1670 EELEC = -2799241.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 63665.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527135.5022 EKtot = 533381.5557 EPtot = -2060517.0579 BOND = 21884.1188 ANGLE = 58480.9486 DIHED = 77542.2051 1-4 NB = 25718.6824 1-4 EEL = 341353.9535 VDWAALS = 217851.3115 EELEC = -2803348.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 63666.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527134.8271 EKtot = 532736.3854 EPtot = -2059871.2125 BOND = 22235.6963 ANGLE = 58542.3387 DIHED = 77403.1742 1-4 NB = 25627.1707 1-4 EEL = 341258.0287 VDWAALS = 216327.1842 EELEC = -2801264.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 63667.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527138.2771 EKtot = 533243.9778 EPtot = -2060382.2550 BOND = 22149.3573 ANGLE = 58434.7141 DIHED = 77470.6392 1-4 NB = 25696.9225 1-4 EEL = 340971.5010 VDWAALS = 216456.0816 EELEC = -2801561.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 63668.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527137.4337 EKtot = 533268.6607 EPtot = -2060406.0943 BOND = 21777.6065 ANGLE = 58528.4425 DIHED = 77303.4797 1-4 NB = 25757.4787 1-4 EEL = 341324.5545 VDWAALS = 216705.6674 EELEC = -2801803.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 63669.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527132.4040 EKtot = 532145.9755 EPtot = -2059278.3795 BOND = 22155.2246 ANGLE = 58266.0658 DIHED = 77476.4641 1-4 NB = 25653.2818 1-4 EEL = 341263.5268 VDWAALS = 217348.1560 EELEC = -2801441.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 63670.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527136.6019 EKtot = 532914.3564 EPtot = -2060050.9584 BOND = 21783.2597 ANGLE = 58112.1722 DIHED = 77475.1731 1-4 NB = 25587.5917 1-4 EEL = 341732.3160 VDWAALS = 216506.9909 EELEC = -2801248.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 63671.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527137.0748 EKtot = 532149.0155 EPtot = -2059286.0904 BOND = 22112.6895 ANGLE = 58290.8830 DIHED = 77475.9537 1-4 NB = 25602.3395 1-4 EEL = 340966.0690 VDWAALS = 216824.8683 EELEC = -2800558.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 63672.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527136.3761 EKtot = 532556.7181 EPtot = -2059693.0942 BOND = 22001.0897 ANGLE = 58149.0867 DIHED = 77546.8878 1-4 NB = 25722.7984 1-4 EEL = 341528.3210 VDWAALS = 216345.9775 EELEC = -2800987.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 63673.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527142.7021 EKtot = 533179.8462 EPtot = -2060322.5483 BOND = 21868.0929 ANGLE = 58357.4911 DIHED = 77610.1713 1-4 NB = 25738.8265 1-4 EEL = 341383.4281 VDWAALS = 217816.1076 EELEC = -2803096.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 63674.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527141.4039 EKtot = 533107.1508 EPtot = -2060248.5548 BOND = 21879.2989 ANGLE = 58322.3865 DIHED = 77495.4571 1-4 NB = 25586.0231 1-4 EEL = 341051.4577 VDWAALS = 217656.8131 EELEC = -2802239.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 63675.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527146.8206 EKtot = 533511.6387 EPtot = -2060658.4593 BOND = 21870.1786 ANGLE = 58239.8292 DIHED = 77430.0494 1-4 NB = 25725.7478 1-4 EEL = 341210.2327 VDWAALS = 217323.9184 EELEC = -2802458.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 63676.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527144.5638 EKtot = 532820.5503 EPtot = -2059965.1141 BOND = 21988.7512 ANGLE = 58328.1710 DIHED = 77402.5073 1-4 NB = 25662.9966 1-4 EEL = 341513.3140 VDWAALS = 218765.7873 EELEC = -2803626.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 63677.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527137.2052 EKtot = 532823.4871 EPtot = -2059960.6923 BOND = 21886.0658 ANGLE = 58488.3526 DIHED = 77571.8247 1-4 NB = 25685.1589 1-4 EEL = 341195.0637 VDWAALS = 217361.4551 EELEC = -2802148.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 63678.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527138.5749 EKtot = 532814.4106 EPtot = -2059952.9855 BOND = 21780.4860 ANGLE = 58720.5935 DIHED = 77541.0162 1-4 NB = 25747.8926 1-4 EEL = 341161.6697 VDWAALS = 217424.7864 EELEC = -2802329.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 63679.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527147.6429 EKtot = 533634.7188 EPtot = -2060782.3617 BOND = 21880.0539 ANGLE = 58299.7451 DIHED = 77282.2455 1-4 NB = 25731.8606 1-4 EEL = 341426.6890 VDWAALS = 218059.9852 EELEC = -2803462.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 63680.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527139.9131 EKtot = 532656.4688 EPtot = -2059796.3819 BOND = 22005.8741 ANGLE = 58564.3145 DIHED = 77512.1458 1-4 NB = 25724.4681 1-4 EEL = 341037.9431 VDWAALS = 217021.9828 EELEC = -2801663.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 63681.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527137.2068 EKtot = 533393.4245 EPtot = -2060530.6313 BOND = 22160.8596 ANGLE = 58469.6965 DIHED = 77514.7687 1-4 NB = 25553.3567 1-4 EEL = 341194.8959 VDWAALS = 218399.5210 EELEC = -2803823.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 63682.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527142.9812 EKtot = 533302.9641 EPtot = -2060445.9453 BOND = 22045.5919 ANGLE = 58279.7533 DIHED = 77426.1562 1-4 NB = 25609.4393 1-4 EEL = 341104.3328 VDWAALS = 216726.4565 EELEC = -2801637.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 63683.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527140.0843 EKtot = 532694.4917 EPtot = -2059834.5759 BOND = 21934.0053 ANGLE = 58507.1369 DIHED = 77430.0395 1-4 NB = 25703.7506 1-4 EEL = 340874.7319 VDWAALS = 216383.7529 EELEC = -2800667.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 63684.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527139.6278 EKtot = 532537.0482 EPtot = -2059676.6759 BOND = 21984.1855 ANGLE = 58341.8770 DIHED = 77572.8527 1-4 NB = 25596.0164 1-4 EEL = 341151.4294 VDWAALS = 217193.7254 EELEC = -2801516.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 63685.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527143.7573 EKtot = 533976.8171 EPtot = -2061120.5744 BOND = 21969.2643 ANGLE = 58221.4618 DIHED = 77541.4869 1-4 NB = 25627.7014 1-4 EEL = 341036.7410 VDWAALS = 218058.1503 EELEC = -2803575.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 63686.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527147.0581 EKtot = 533363.0080 EPtot = -2060510.0661 BOND = 22060.9971 ANGLE = 58081.9376 DIHED = 77449.3554 1-4 NB = 25639.3970 1-4 EEL = 341086.5473 VDWAALS = 218171.4567 EELEC = -2802999.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 63687.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527137.4073 EKtot = 531990.3641 EPtot = -2059127.7714 BOND = 22040.1162 ANGLE = 58756.6538 DIHED = 77294.7102 1-4 NB = 25545.5025 1-4 EEL = 340874.5250 VDWAALS = 216439.9242 EELEC = -2800079.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 63688.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527137.8645 EKtot = 532830.0809 EPtot = -2059967.9454 BOND = 22280.4773 ANGLE = 58158.3906 DIHED = 77405.3168 1-4 NB = 25556.2904 1-4 EEL = 341309.7526 VDWAALS = 216539.3418 EELEC = -2801217.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 63689.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527138.2603 EKtot = 532867.5233 EPtot = -2060005.7836 BOND = 22100.8280 ANGLE = 58469.0423 DIHED = 77306.4302 1-4 NB = 25603.5476 1-4 EEL = 341122.1627 VDWAALS = 217544.3162 EELEC = -2802152.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 63690.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527135.5609 EKtot = 532059.0815 EPtot = -2059194.6424 BOND = 22050.5823 ANGLE = 58523.1392 DIHED = 77333.0558 1-4 NB = 25625.6581 1-4 EEL = 341082.5579 VDWAALS = 217465.7208 EELEC = -2801275.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 63691.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527141.2829 EKtot = 532812.6290 EPtot = -2059953.9119 BOND = 22041.5149 ANGLE = 58301.6522 DIHED = 77393.7432 1-4 NB = 25760.5696 1-4 EEL = 341586.2410 VDWAALS = 217294.3729 EELEC = -2802332.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 63692.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1527137.4197 EKtot = 531745.3367 EPtot = -2058882.7564 BOND = 22154.5234 ANGLE = 58378.6251 DIHED = 77354.2084 1-4 NB = 25556.8730 1-4 EEL = 340883.1876 VDWAALS = 217780.1849 EELEC = -2800990.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 63693.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527136.2770 EKtot = 532991.7760 EPtot = -2060128.0530 BOND = 22034.8582 ANGLE = 58141.2649 DIHED = 77304.7206 1-4 NB = 25793.9633 1-4 EEL = 341457.0855 VDWAALS = 217940.1238 EELEC = -2802800.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 63694.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527141.5424 EKtot = 532978.9217 EPtot = -2060120.4640 BOND = 21936.2022 ANGLE = 58269.1598 DIHED = 77410.1677 1-4 NB = 25655.3060 1-4 EEL = 341265.5496 VDWAALS = 217136.4113 EELEC = -2801793.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 63695.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527142.0277 EKtot = 532716.3525 EPtot = -2059858.3802 BOND = 22079.3074 ANGLE = 58224.1722 DIHED = 77352.1317 1-4 NB = 25610.2337 1-4 EEL = 341179.4277 VDWAALS = 217297.2160 EELEC = -2801600.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 63696.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527138.8437 EKtot = 531871.5663 EPtot = -2059010.4099 BOND = 21991.4782 ANGLE = 58585.9494 DIHED = 77253.8714 1-4 NB = 25675.9464 1-4 EEL = 341269.4641 VDWAALS = 215219.9505 EELEC = -2799007.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 63697.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527140.1983 EKtot = 533128.0448 EPtot = -2060268.2431 BOND = 21910.0429 ANGLE = 58370.9378 DIHED = 77278.0998 1-4 NB = 25684.0162 1-4 EEL = 341244.9657 VDWAALS = 217288.1706 EELEC = -2802044.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 63698.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1527131.7476 EKtot = 531954.4404 EPtot = -2059086.1880 BOND = 21934.3645 ANGLE = 58656.7334 DIHED = 77211.6650 1-4 NB = 25628.9588 1-4 EEL = 341205.6017 VDWAALS = 217451.7108 EELEC = -2801175.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 63699.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527140.4698 EKtot = 532984.2748 EPtot = -2060124.7446 BOND = 21777.0949 ANGLE = 58147.7826 DIHED = 77363.3920 1-4 NB = 25727.6705 1-4 EEL = 341350.5640 VDWAALS = 216558.3622 EELEC = -2801049.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 63700.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527147.6390 EKtot = 533086.9472 EPtot = -2060234.5862 BOND = 21820.0814 ANGLE = 58237.7397 DIHED = 77306.5820 1-4 NB = 25671.1091 1-4 EEL = 341245.5410 VDWAALS = 216597.6901 EELEC = -2801113.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 63701.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527140.9315 EKtot = 532947.5885 EPtot = -2060088.5200 BOND = 22205.5229 ANGLE = 58297.0795 DIHED = 77303.8051 1-4 NB = 25542.8766 1-4 EEL = 341274.3344 VDWAALS = 217627.5635 EELEC = -2802339.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 63702.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527140.7590 EKtot = 533159.6352 EPtot = -2060300.3942 BOND = 21908.2678 ANGLE = 58337.4032 DIHED = 77305.6729 1-4 NB = 25669.3480 1-4 EEL = 341458.9493 VDWAALS = 216580.0889 EELEC = -2801560.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 63703.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527137.3327 EKtot = 532217.5302 EPtot = -2059354.8628 BOND = 21906.5949 ANGLE = 58549.2590 DIHED = 77416.8462 1-4 NB = 25755.2058 1-4 EEL = 341335.6227 VDWAALS = 216245.4143 EELEC = -2800563.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 63704.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527137.1303 EKtot = 532429.3413 EPtot = -2059566.4716 BOND = 21903.7759 ANGLE = 58338.6473 DIHED = 77511.7005 1-4 NB = 25782.1262 1-4 EEL = 341289.1923 VDWAALS = 218459.8339 EELEC = -2802851.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 63705.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527144.6479 EKtot = 532712.9104 EPtot = -2059857.5583 BOND = 22220.7974 ANGLE = 58236.7420 DIHED = 77149.4339 1-4 NB = 25586.0139 1-4 EEL = 341093.4280 VDWAALS = 216114.3914 EELEC = -2800258.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 63706.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527140.4205 EKtot = 532253.5748 EPtot = -2059393.9954 BOND = 21958.9496 ANGLE = 58191.6011 DIHED = 77420.2207 1-4 NB = 25756.0030 1-4 EEL = 341414.1837 VDWAALS = 216402.7097 EELEC = -2800537.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 63707.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527137.7357 EKtot = 532451.8042 EPtot = -2059589.5398 BOND = 21995.1988 ANGLE = 58262.7769 DIHED = 77509.4697 1-4 NB = 25727.0103 1-4 EEL = 341253.7436 VDWAALS = 218711.8590 EELEC = -2803049.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 63708.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527140.6763 EKtot = 533444.5135 EPtot = -2060585.1898 BOND = 22093.5193 ANGLE = 58560.2799 DIHED = 77319.9069 1-4 NB = 25613.0410 1-4 EEL = 341206.3832 VDWAALS = 217269.5333 EELEC = -2802647.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 63709.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527134.1169 EKtot = 532128.3013 EPtot = -2059262.4182 BOND = 21967.1751 ANGLE = 58850.1769 DIHED = 77357.2350 1-4 NB = 25622.5813 1-4 EEL = 340993.8328 VDWAALS = 217257.0274 EELEC = -2801310.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 63710.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527142.2426 EKtot = 532950.2684 EPtot = -2060092.5110 BOND = 21948.4540 ANGLE = 58568.1109 DIHED = 77344.9588 1-4 NB = 25667.7193 1-4 EEL = 341239.0661 VDWAALS = 218886.6339 EELEC = -2803747.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 63711.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527132.6830 EKtot = 532778.3705 EPtot = -2059911.0535 BOND = 21782.9612 ANGLE = 58592.7111 DIHED = 77263.7736 1-4 NB = 25786.4958 1-4 EEL = 341235.3558 VDWAALS = 217440.7807 EELEC = -2802013.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 63712.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527134.1588 EKtot = 533352.8590 EPtot = -2060487.0178 BOND = 22068.5679 ANGLE = 58532.9430 DIHED = 77299.2903 1-4 NB = 25797.9102 1-4 EEL = 341185.6795 VDWAALS = 217022.3873 EELEC = -2802393.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 63713.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527138.1132 EKtot = 533306.2179 EPtot = -2060444.3311 BOND = 21709.8148 ANGLE = 58714.1979 DIHED = 77369.6717 1-4 NB = 25651.9835 1-4 EEL = 341124.6897 VDWAALS = 216814.8750 EELEC = -2801829.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 63714.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527137.2796 EKtot = 532425.3784 EPtot = -2059562.6581 BOND = 22108.8240 ANGLE = 58498.9614 DIHED = 77225.8170 1-4 NB = 25707.2070 1-4 EEL = 341021.4848 VDWAALS = 217453.5860 EELEC = -2801578.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 63715.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527134.2483 EKtot = 532127.0336 EPtot = -2059261.2819 BOND = 22032.6618 ANGLE = 58784.3312 DIHED = 77403.9510 1-4 NB = 25588.1863 1-4 EEL = 341064.2138 VDWAALS = 218011.0703 EELEC = -2802145.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 63716.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527142.5133 EKtot = 533034.2609 EPtot = -2060176.7742 BOND = 21874.0098 ANGLE = 58205.9290 DIHED = 77520.6593 1-4 NB = 25738.9752 1-4 EEL = 341040.5560 VDWAALS = 217068.4691 EELEC = -2801625.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 63717.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1527133.7158 EKtot = 532015.9945 EPtot = -2059149.7102 BOND = 21952.7197 ANGLE = 58464.3029 DIHED = 77486.7988 1-4 NB = 25521.9904 1-4 EEL = 341056.1126 VDWAALS = 217618.5707 EELEC = -2801250.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 63718.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527134.7548 EKtot = 532766.0027 EPtot = -2059900.7575 BOND = 22189.1562 ANGLE = 58318.8275 DIHED = 77322.1221 1-4 NB = 25733.5097 1-4 EEL = 340986.0273 VDWAALS = 217669.4576 EELEC = -2802119.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 63719.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527132.8882 EKtot = 532819.9110 EPtot = -2059952.7992 BOND = 22135.7776 ANGLE = 58570.6972 DIHED = 77487.4850 1-4 NB = 25782.8457 1-4 EEL = 341256.2094 VDWAALS = 217247.5816 EELEC = -2802433.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 63720.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527132.3616 EKtot = 532735.4567 EPtot = -2059867.8184 BOND = 21982.7342 ANGLE = 58538.5758 DIHED = 77486.9451 1-4 NB = 25621.0391 1-4 EEL = 340803.5025 VDWAALS = 216378.1023 EELEC = -2800678.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 63721.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527136.3841 EKtot = 532842.1288 EPtot = -2059978.5130 BOND = 22022.6401 ANGLE = 58608.5716 DIHED = 77337.5455 1-4 NB = 25543.8109 1-4 EEL = 340860.9579 VDWAALS = 217581.4973 EELEC = -2801933.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 63722.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527145.0518 EKtot = 533082.5025 EPtot = -2060227.5543 BOND = 22019.4629 ANGLE = 58198.2202 DIHED = 77452.9371 1-4 NB = 25645.9701 1-4 EEL = 341176.3187 VDWAALS = 217246.6817 EELEC = -2801967.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 63723.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527140.8188 EKtot = 532739.5450 EPtot = -2059880.3639 BOND = 22036.6170 ANGLE = 58652.4790 DIHED = 77541.0462 1-4 NB = 25636.3351 1-4 EEL = 340997.4294 VDWAALS = 217410.9681 EELEC = -2802155.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 63724.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527144.4476 EKtot = 533162.4288 EPtot = -2060306.8764 BOND = 21912.4045 ANGLE = 58294.6436 DIHED = 77313.6579 1-4 NB = 25568.8796 1-4 EEL = 341307.9934 VDWAALS = 217100.2156 EELEC = -2801804.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 63725.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527140.1048 EKtot = 532161.8426 EPtot = -2059301.9474 BOND = 22062.1726 ANGLE = 58459.3214 DIHED = 77474.4259 1-4 NB = 25625.5030 1-4 EEL = 340966.5066 VDWAALS = 216802.5540 EELEC = -2800692.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 63726.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527138.5035 EKtot = 532872.6996 EPtot = -2060011.2032 BOND = 21996.3701 ANGLE = 58102.2405 DIHED = 77266.8597 1-4 NB = 25684.3578 1-4 EEL = 341264.1799 VDWAALS = 216842.2891 EELEC = -2801167.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 63727.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527136.0303 EKtot = 532805.3070 EPtot = -2059941.3373 BOND = 21975.1444 ANGLE = 58500.0861 DIHED = 77557.4419 1-4 NB = 25680.8098 1-4 EEL = 341417.1286 VDWAALS = 217698.2894 EELEC = -2802770.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 63728.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527137.4405 EKtot = 532661.7420 EPtot = -2059799.1824 BOND = 21925.6025 ANGLE = 58632.7330 DIHED = 77406.4892 1-4 NB = 25567.8784 1-4 EEL = 341256.9564 VDWAALS = 217359.5849 EELEC = -2801948.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 63729.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527139.3450 EKtot = 532411.0872 EPtot = -2059550.4322 BOND = 21914.1859 ANGLE = 58541.5911 DIHED = 77532.4722 1-4 NB = 25625.5783 1-4 EEL = 341145.3357 VDWAALS = 216782.1906 EELEC = -2801091.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 63730.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527138.7980 EKtot = 532845.0073 EPtot = -2059983.8053 BOND = 21948.5977 ANGLE = 58357.2808 DIHED = 77573.5370 1-4 NB = 25602.5621 1-4 EEL = 341202.3380 VDWAALS = 216848.6703 EELEC = -2801516.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 63731.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527142.2625 EKtot = 533279.9577 EPtot = -2060422.2202 BOND = 22040.5270 ANGLE = 58341.9636 DIHED = 77250.3777 1-4 NB = 25741.5372 1-4 EEL = 341269.7007 VDWAALS = 218061.5970 EELEC = -2803127.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 63732.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527136.8635 EKtot = 532699.8462 EPtot = -2059836.7097 BOND = 22049.2959 ANGLE = 58399.9830 DIHED = 77211.3698 1-4 NB = 25669.3713 1-4 EEL = 341090.4824 VDWAALS = 217676.6690 EELEC = -2801933.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 63733.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527141.1450 EKtot = 533027.7516 EPtot = -2060168.8966 BOND = 21915.9164 ANGLE = 58304.1900 DIHED = 77402.9931 1-4 NB = 25615.3024 1-4 EEL = 341377.9890 VDWAALS = 217530.6607 EELEC = -2802315.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 63734.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527136.4811 EKtot = 532647.0871 EPtot = -2059783.5682 BOND = 22134.0490 ANGLE = 58480.7709 DIHED = 77401.8910 1-4 NB = 25690.4814 1-4 EEL = 341017.6553 VDWAALS = 216727.7659 EELEC = -2801236.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 63735.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527133.0352 EKtot = 533669.0786 EPtot = -2060802.1139 BOND = 22254.8733 ANGLE = 58440.2760 DIHED = 77484.5119 1-4 NB = 25695.5931 1-4 EEL = 341073.7096 VDWAALS = 217216.7144 EELEC = -2802967.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 63736.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527137.4337 EKtot = 532487.9545 EPtot = -2059625.3882 BOND = 21937.2161 ANGLE = 58431.4866 DIHED = 77410.3463 1-4 NB = 25793.5498 1-4 EEL = 341227.5812 VDWAALS = 218125.1461 EELEC = -2802550.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 63737.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527139.1328 EKtot = 533545.2771 EPtot = -2060684.4099 BOND = 22089.1448 ANGLE = 58219.4607 DIHED = 77620.4865 1-4 NB = 25592.4580 1-4 EEL = 341196.3807 VDWAALS = 216959.8440 EELEC = -2802362.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 63738.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527131.6731 EKtot = 533290.0676 EPtot = -2060421.7407 BOND = 22023.9486 ANGLE = 58483.3715 DIHED = 77527.3355 1-4 NB = 25653.2321 1-4 EEL = 340959.0840 VDWAALS = 217748.3027 EELEC = -2802817.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 63739.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527137.5880 EKtot = 533302.4842 EPtot = -2060440.0722 BOND = 21957.7459 ANGLE = 58301.0538 DIHED = 77486.1641 1-4 NB = 25729.8229 1-4 EEL = 341126.4863 VDWAALS = 216977.5568 EELEC = -2802018.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 63740.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527142.7070 EKtot = 533762.2310 EPtot = -2060904.9380 BOND = 21753.3349 ANGLE = 58469.1230 DIHED = 77504.9427 1-4 NB = 25769.5148 1-4 EEL = 341085.6155 VDWAALS = 217051.1307 EELEC = -2802538.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 63741.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527135.3789 EKtot = 532725.7428 EPtot = -2059861.1216 BOND = 21978.4812 ANGLE = 58370.5740 DIHED = 77466.6667 1-4 NB = 25555.0992 1-4 EEL = 341130.7813 VDWAALS = 217531.3780 EELEC = -2801894.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 63742.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527140.6769 EKtot = 532547.7065 EPtot = -2059688.3834 BOND = 21839.1921 ANGLE = 58474.9884 DIHED = 77537.8297 1-4 NB = 25748.9161 1-4 EEL = 341055.7744 VDWAALS = 216944.1395 EELEC = -2801289.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 63743.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527133.5645 EKtot = 532167.8800 EPtot = -2059301.4445 BOND = 22099.9171 ANGLE = 58691.7214 DIHED = 77373.0169 1-4 NB = 25694.0157 1-4 EEL = 340969.0393 VDWAALS = 217301.3666 EELEC = -2801430.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 63744.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527137.4409 EKtot = 533541.6702 EPtot = -2060679.1111 BOND = 22007.8243 ANGLE = 58594.2723 DIHED = 77308.8491 1-4 NB = 25709.7656 1-4 EEL = 341303.4266 VDWAALS = 217342.1330 EELEC = -2802945.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 63745.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527137.8404 EKtot = 532556.6862 EPtot = -2059694.5266 BOND = 21995.2120 ANGLE = 58332.7270 DIHED = 77546.0528 1-4 NB = 25694.4638 1-4 EEL = 341184.0873 VDWAALS = 217301.6243 EELEC = -2801748.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 63746.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527136.4751 EKtot = 532875.5402 EPtot = -2060012.0153 BOND = 22199.7879 ANGLE = 58314.4898 DIHED = 77395.7666 1-4 NB = 25477.3813 1-4 EEL = 340938.0686 VDWAALS = 217103.2808 EELEC = -2801440.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 63747.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527139.0929 EKtot = 533606.9681 EPtot = -2060746.0610 BOND = 22163.4624 ANGLE = 58312.1298 DIHED = 77483.9475 1-4 NB = 25658.3730 1-4 EEL = 341141.8094 VDWAALS = 217610.3630 EELEC = -2803116.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 63748.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527135.0175 EKtot = 532549.9044 EPtot = -2059684.9219 BOND = 22291.6323 ANGLE = 58657.6761 DIHED = 77322.4527 1-4 NB = 25677.9974 1-4 EEL = 341244.2673 VDWAALS = 218093.5919 EELEC = -2802972.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 63749.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527137.3167 EKtot = 532291.0337 EPtot = -2059428.3504 BOND = 22166.5420 ANGLE = 58680.7110 DIHED = 77599.6521 1-4 NB = 25653.2464 1-4 EEL = 341164.7371 VDWAALS = 217372.8002 EELEC = -2802066.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 63750.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527142.0104 EKtot = 532218.7242 EPtot = -2059360.7346 BOND = 22152.0488 ANGLE = 58293.2317 DIHED = 77405.2302 1-4 NB = 25742.8649 1-4 EEL = 341348.4434 VDWAALS = 217132.1442 EELEC = -2801434.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 63751.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527134.8447 EKtot = 533010.2528 EPtot = -2060145.0976 BOND = 22044.3604 ANGLE = 58739.3523 DIHED = 77343.9695 1-4 NB = 25718.3931 1-4 EEL = 340939.1393 VDWAALS = 216816.7580 EELEC = -2801747.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 63752.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527141.5754 EKtot = 533367.5575 EPtot = -2060509.1328 BOND = 22260.6056 ANGLE = 58135.6359 DIHED = 77356.6421 1-4 NB = 25598.8560 1-4 EEL = 341063.6836 VDWAALS = 218790.5704 EELEC = -2803715.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 63753.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527136.1598 EKtot = 532934.1674 EPtot = -2060070.3272 BOND = 22059.1025 ANGLE = 58708.2843 DIHED = 77352.1087 1-4 NB = 25645.0422 1-4 EEL = 341148.2496 VDWAALS = 216454.0144 EELEC = -2801437.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 63754.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527135.0443 EKtot = 532358.8851 EPtot = -2059493.9295 BOND = 21958.9526 ANGLE = 58637.0517 DIHED = 77332.0744 1-4 NB = 25631.8746 1-4 EEL = 341204.1339 VDWAALS = 216106.5625 EELEC = -2800364.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 63755.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527140.2437 EKtot = 532353.2685 EPtot = -2059493.5122 BOND = 21938.1543 ANGLE = 58531.1611 DIHED = 77555.9167 1-4 NB = 25624.5579 1-4 EEL = 340983.2914 VDWAALS = 216765.6068 EELEC = -2800892.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 63756.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527139.8465 EKtot = 532994.5645 EPtot = -2060134.4110 BOND = 22022.8952 ANGLE = 58902.7890 DIHED = 77283.8591 1-4 NB = 25649.7248 1-4 EEL = 341207.9714 VDWAALS = 217759.1734 EELEC = -2802960.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 63757.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527135.5949 EKtot = 532507.7718 EPtot = -2059643.3666 BOND = 22103.7707 ANGLE = 58550.4275 DIHED = 77650.7717 1-4 NB = 25690.1700 1-4 EEL = 340865.4936 VDWAALS = 217689.9378 EELEC = -2802193.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 63758.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527138.1940 EKtot = 532189.9640 EPtot = -2059328.1580 BOND = 21994.2160 ANGLE = 58672.1727 DIHED = 77255.9423 1-4 NB = 25625.6894 1-4 EEL = 341010.4709 VDWAALS = 217308.5788 EELEC = -2801195.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 63759.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527134.6319 EKtot = 532232.3692 EPtot = -2059367.0012 BOND = 22084.7377 ANGLE = 58647.4586 DIHED = 77311.9337 1-4 NB = 25582.6813 1-4 EEL = 341038.4571 VDWAALS = 217319.9085 EELEC = -2801352.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 63760.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527141.4010 EKtot = 533567.8063 EPtot = -2060709.2073 BOND = 22144.0924 ANGLE = 58562.4486 DIHED = 77490.0057 1-4 NB = 25758.5334 1-4 EEL = 341009.0836 VDWAALS = 216663.6980 EELEC = -2802337.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 63761.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527138.1408 EKtot = 533082.0057 EPtot = -2060220.1465 BOND = 22151.2904 ANGLE = 58489.5022 DIHED = 77444.0765 1-4 NB = 25736.8133 1-4 EEL = 341252.3197 VDWAALS = 216897.5862 EELEC = -2802191.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 63762.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527142.7513 EKtot = 532482.7220 EPtot = -2059625.4733 BOND = 21964.1315 ANGLE = 58563.7318 DIHED = 77502.0108 1-4 NB = 25682.9421 1-4 EEL = 341150.3445 VDWAALS = 216780.3578 EELEC = -2801268.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 63763.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527137.9474 EKtot = 532977.8521 EPtot = -2060115.7995 BOND = 22190.7114 ANGLE = 58642.5023 DIHED = 77437.8700 1-4 NB = 25542.4250 1-4 EEL = 340808.2765 VDWAALS = 217300.4983 EELEC = -2802038.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 63764.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527148.0957 EKtot = 533020.9067 EPtot = -2060169.0024 BOND = 21846.4821 ANGLE = 58512.1434 DIHED = 77558.9420 1-4 NB = 25650.3881 1-4 EEL = 341196.7591 VDWAALS = 217381.1142 EELEC = -2802314.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 63765.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527142.4864 EKtot = 532399.2070 EPtot = -2059541.6934 BOND = 22014.2751 ANGLE = 58679.1838 DIHED = 77520.3314 1-4 NB = 25602.8997 1-4 EEL = 340971.6043 VDWAALS = 217793.8321 EELEC = -2802123.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 63766.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527134.0927 EKtot = 532866.1648 EPtot = -2060000.2575 BOND = 22276.8250 ANGLE = 58732.2116 DIHED = 77337.7053 1-4 NB = 25690.2679 1-4 EEL = 341311.9627 VDWAALS = 217407.4755 EELEC = -2802756.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 63767.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527139.7425 EKtot = 533223.5571 EPtot = -2060363.2996 BOND = 22218.6936 ANGLE = 58550.1671 DIHED = 77383.5502 1-4 NB = 25512.1241 1-4 EEL = 340981.9473 VDWAALS = 218199.5626 EELEC = -2803209.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 63768.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527134.6328 EKtot = 533108.4993 EPtot = -2060243.1321 BOND = 22055.6762 ANGLE = 58510.8995 DIHED = 77492.9229 1-4 NB = 25637.3675 1-4 EEL = 341378.9444 VDWAALS = 217633.4515 EELEC = -2802952.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 63769.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527136.0618 EKtot = 532769.4106 EPtot = -2059905.4724 BOND = 22009.1228 ANGLE = 58485.9935 DIHED = 77537.2839 1-4 NB = 25612.7758 1-4 EEL = 341173.3173 VDWAALS = 217767.7437 EELEC = -2802491.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 63770.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527131.3781 EKtot = 532780.0783 EPtot = -2059911.4564 BOND = 22153.2274 ANGLE = 58724.4260 DIHED = 77579.2844 1-4 NB = 25539.8146 1-4 EEL = 340932.5884 VDWAALS = 217957.0118 EELEC = -2802797.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 63771.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527132.9248 EKtot = 532554.1136 EPtot = -2059687.0384 BOND = 22245.8832 ANGLE = 58591.3327 DIHED = 77521.8727 1-4 NB = 25696.8575 1-4 EEL = 341241.6573 VDWAALS = 217176.8258 EELEC = -2802161.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 63772.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527136.1232 EKtot = 532737.5008 EPtot = -2059873.6241 BOND = 22131.7508 ANGLE = 58366.9660 DIHED = 77275.7793 1-4 NB = 25780.0707 1-4 EEL = 341356.4954 VDWAALS = 219267.4919 EELEC = -2804052.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 63773.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527135.2809 EKtot = 533167.5491 EPtot = -2060302.8300 BOND = 22384.1827 ANGLE = 58459.0710 DIHED = 77459.3941 1-4 NB = 25564.3787 1-4 EEL = 340957.4329 VDWAALS = 217946.2807 EELEC = -2803073.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 63774.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527135.4106 EKtot = 533270.1461 EPtot = -2060405.5567 BOND = 21850.3588 ANGLE = 58183.7226 DIHED = 77463.4966 1-4 NB = 25647.9327 1-4 EEL = 341469.7008 VDWAALS = 217862.5744 EELEC = -2802883.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 63775.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527138.2992 EKtot = 532620.9412 EPtot = -2059759.2403 BOND = 22086.4913 ANGLE = 58530.3560 DIHED = 77405.9763 1-4 NB = 25671.6372 1-4 EEL = 341170.5616 VDWAALS = 217203.6242 EELEC = -2801827.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 63776.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527138.8694 EKtot = 533376.1948 EPtot = -2060515.0642 BOND = 22075.9579 ANGLE = 58262.8360 DIHED = 77352.9282 1-4 NB = 25768.4948 1-4 EEL = 341423.8063 VDWAALS = 217908.9979 EELEC = -2803308.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 63777.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527133.5868 EKtot = 533604.7636 EPtot = -2060738.3504 BOND = 22129.6346 ANGLE = 58630.6789 DIHED = 77552.6287 1-4 NB = 25738.7809 1-4 EEL = 340846.4901 VDWAALS = 217246.4438 EELEC = -2802883.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 63778.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527136.8499 EKtot = 533541.2390 EPtot = -2060678.0888 BOND = 22348.0501 ANGLE = 58341.9065 DIHED = 77448.4363 1-4 NB = 25671.9867 1-4 EEL = 341153.5481 VDWAALS = 216901.4181 EELEC = -2802543.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 63779.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527138.7634 EKtot = 533604.6179 EPtot = -2060743.3813 BOND = 22275.6951 ANGLE = 58379.3585 DIHED = 77311.5194 1-4 NB = 25651.4513 1-4 EEL = 341285.2305 VDWAALS = 217902.3019 EELEC = -2803548.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 63780.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527135.2234 EKtot = 532638.3506 EPtot = -2059773.5739 BOND = 21938.7421 ANGLE = 58350.3984 DIHED = 77424.3386 1-4 NB = 25669.9568 1-4 EEL = 341044.5160 VDWAALS = 217086.7782 EELEC = -2801288.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 63781.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527129.8059 EKtot = 532463.0128 EPtot = -2059592.8187 BOND = 22037.2023 ANGLE = 58560.5947 DIHED = 77611.1847 1-4 NB = 25654.6871 1-4 EEL = 341110.5210 VDWAALS = 215464.9941 EELEC = -2800032.0026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 63782.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527131.8483 EKtot = 532935.5481 EPtot = -2060067.3963 BOND = 22182.8436 ANGLE = 58862.7531 DIHED = 77549.9907 1-4 NB = 25674.3326 1-4 EEL = 341043.0242 VDWAALS = 216694.2179 EELEC = -2802074.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 63783.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527129.6093 EKtot = 533103.4201 EPtot = -2060233.0295 BOND = 22045.9806 ANGLE = 58695.6042 DIHED = 77424.4122 1-4 NB = 25658.9012 1-4 EEL = 340991.9484 VDWAALS = 216742.3267 EELEC = -2801792.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 63784.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527133.9204 EKtot = 532097.0403 EPtot = -2059230.9607 BOND = 22106.0994 ANGLE = 58431.0151 DIHED = 77621.3198 1-4 NB = 25698.9324 1-4 EEL = 341206.4467 VDWAALS = 217524.1189 EELEC = -2801818.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 63785.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527138.5795 EKtot = 532975.3771 EPtot = -2060113.9566 BOND = 21915.8351 ANGLE = 58366.6812 DIHED = 77327.0351 1-4 NB = 25723.2480 1-4 EEL = 341116.6299 VDWAALS = 216374.8304 EELEC = -2800938.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 63786.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527133.1542 EKtot = 533391.3134 EPtot = -2060524.4676 BOND = 21930.9684 ANGLE = 58150.4219 DIHED = 77585.7966 1-4 NB = 25785.4388 1-4 EEL = 341394.6220 VDWAALS = 217020.6805 EELEC = -2802392.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 63787.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527130.8482 EKtot = 532297.9121 EPtot = -2059428.7603 BOND = 21984.4888 ANGLE = 58404.1879 DIHED = 77578.6108 1-4 NB = 25715.0698 1-4 EEL = 341180.7429 VDWAALS = 217920.0569 EELEC = -2802211.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 63788.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527133.1555 EKtot = 533063.8242 EPtot = -2060196.9797 BOND = 21919.9817 ANGLE = 58400.1145 DIHED = 77444.4913 1-4 NB = 25653.2494 1-4 EEL = 341243.1753 VDWAALS = 215493.3011 EELEC = -2800351.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 63789.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527140.5545 EKtot = 532759.6528 EPtot = -2059900.2073 BOND = 21828.2302 ANGLE = 58322.7341 DIHED = 77317.6259 1-4 NB = 25689.9177 1-4 EEL = 341171.0951 VDWAALS = 217582.6974 EELEC = -2801812.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 63790.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527133.7149 EKtot = 532532.7216 EPtot = -2059666.4365 BOND = 21989.6473 ANGLE = 58467.6128 DIHED = 77608.1018 1-4 NB = 25656.4449 1-4 EEL = 340950.3554 VDWAALS = 216420.2345 EELEC = -2800758.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 63791.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527133.3474 EKtot = 532944.0101 EPtot = -2060077.3576 BOND = 21897.3447 ANGLE = 58518.2456 DIHED = 77558.8009 1-4 NB = 25809.7912 1-4 EEL = 341121.3097 VDWAALS = 217551.5282 EELEC = -2802534.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 63792.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527140.3159 EKtot = 533197.5433 EPtot = -2060337.8592 BOND = 22025.0063 ANGLE = 58157.9325 DIHED = 77524.7256 1-4 NB = 25735.1131 1-4 EEL = 340995.2917 VDWAALS = 217044.1973 EELEC = -2801820.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 63793.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527142.4350 EKtot = 533341.0508 EPtot = -2060483.4858 BOND = 21906.8277 ANGLE = 58162.6779 DIHED = 77607.8470 1-4 NB = 25683.1816 1-4 EEL = 341342.4230 VDWAALS = 217550.4478 EELEC = -2802736.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 63794.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527132.9420 EKtot = 532172.4693 EPtot = -2059305.4113 BOND = 21961.3275 ANGLE = 58431.0282 DIHED = 77500.4998 1-4 NB = 25579.8228 1-4 EEL = 340777.8523 VDWAALS = 217967.4655 EELEC = -2801523.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 63795.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527134.9698 EKtot = 533018.6631 EPtot = -2060153.6329 BOND = 22058.7570 ANGLE = 58322.8598 DIHED = 77414.8284 1-4 NB = 25660.0301 1-4 EEL = 341070.8647 VDWAALS = 217621.2213 EELEC = -2802302.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 63796.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527143.1136 EKtot = 533256.4149 EPtot = -2060399.5286 BOND = 21837.4341 ANGLE = 58184.7077 DIHED = 77344.2286 1-4 NB = 25577.7139 1-4 EEL = 340750.8316 VDWAALS = 218040.4707 EELEC = -2802134.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 63797.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527136.3926 EKtot = 533079.6918 EPtot = -2060216.0843 BOND = 21819.4025 ANGLE = 58291.3379 DIHED = 77409.3482 1-4 NB = 25624.2770 1-4 EEL = 341102.1516 VDWAALS = 216854.1081 EELEC = -2801316.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 63798.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527129.1440 EKtot = 532619.2780 EPtot = -2059748.4220 BOND = 21888.1224 ANGLE = 58596.3159 DIHED = 77299.2127 1-4 NB = 25519.6435 1-4 EEL = 340884.9696 VDWAALS = 217754.1361 EELEC = -2801690.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 63799.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527128.5321 EKtot = 532347.2437 EPtot = -2059475.7758 BOND = 22016.9794 ANGLE = 58649.7306 DIHED = 77259.8422 1-4 NB = 25583.6877 1-4 EEL = 340877.0339 VDWAALS = 217986.0787 EELEC = -2801849.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 63800.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527130.5894 EKtot = 532950.5052 EPtot = -2060081.0946 BOND = 22094.7666 ANGLE = 58280.9641 DIHED = 77535.0068 1-4 NB = 25550.5785 1-4 EEL = 341103.9302 VDWAALS = 217403.0797 EELEC = -2802049.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 63801.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527140.3716 EKtot = 532748.3456 EPtot = -2059888.7172 BOND = 21962.5869 ANGLE = 58377.1407 DIHED = 77295.1573 1-4 NB = 25684.8355 1-4 EEL = 341199.4264 VDWAALS = 216448.9716 EELEC = -2800856.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 63802.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527132.0327 EKtot = 532919.6187 EPtot = -2060051.6514 BOND = 21985.3834 ANGLE = 58444.2235 DIHED = 77338.1306 1-4 NB = 25623.3819 1-4 EEL = 341042.3110 VDWAALS = 216586.8234 EELEC = -2801071.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 63803.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527136.1909 EKtot = 533232.4283 EPtot = -2060368.6192 BOND = 21845.5085 ANGLE = 58579.5775 DIHED = 77467.4822 1-4 NB = 25821.4743 1-4 EEL = 341229.3359 VDWAALS = 218284.7325 EELEC = -2803596.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 63804.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527132.4401 EKtot = 533025.9632 EPtot = -2060158.4033 BOND = 22197.6457 ANGLE = 58200.8901 DIHED = 77486.9186 1-4 NB = 25521.5316 1-4 EEL = 341051.5712 VDWAALS = 218291.7934 EELEC = -2802908.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 63805.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527134.6873 EKtot = 533289.2549 EPtot = -2060423.9422 BOND = 22177.7406 ANGLE = 58136.6039 DIHED = 77396.8027 1-4 NB = 25540.0640 1-4 EEL = 340884.0023 VDWAALS = 216465.1338 EELEC = -2801024.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 63806.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527130.4794 EKtot = 532171.5141 EPtot = -2059301.9935 BOND = 21987.4133 ANGLE = 58636.4548 DIHED = 77521.0051 1-4 NB = 25745.2636 1-4 EEL = 341106.7545 VDWAALS = 215756.1413 EELEC = -2800055.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 63807.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527137.7744 EKtot = 532588.9784 EPtot = -2059726.7528 BOND = 22179.3502 ANGLE = 58190.5460 DIHED = 77517.7776 1-4 NB = 25576.4959 1-4 EEL = 340983.7975 VDWAALS = 218781.0632 EELEC = -2802955.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 63808.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527140.6476 EKtot = 533020.4476 EPtot = -2060161.0952 BOND = 22010.4866 ANGLE = 58367.2802 DIHED = 77369.9322 1-4 NB = 25771.5857 1-4 EEL = 340990.7731 VDWAALS = 218120.2781 EELEC = -2802791.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 63809.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527138.4530 EKtot = 532603.3789 EPtot = -2059741.8319 BOND = 21878.5886 ANGLE = 58256.7957 DIHED = 77391.6506 1-4 NB = 25713.7734 1-4 EEL = 340971.1363 VDWAALS = 216331.5439 EELEC = -2800285.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 63810.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527127.3720 EKtot = 532616.9027 EPtot = -2059744.2748 BOND = 21957.1233 ANGLE = 58461.1804 DIHED = 77591.3422 1-4 NB = 25591.9882 1-4 EEL = 341005.5704 VDWAALS = 217127.5096 EELEC = -2801478.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 63811.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527132.5561 EKtot = 532149.4690 EPtot = -2059282.0251 BOND = 21660.8981 ANGLE = 58264.3460 DIHED = 77509.2641 1-4 NB = 25737.5584 1-4 EEL = 341220.8568 VDWAALS = 216963.5666 EELEC = -2800638.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 63812.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527134.0207 EKtot = 533517.1706 EPtot = -2060651.1913 BOND = 22045.6588 ANGLE = 58178.6154 DIHED = 77324.2854 1-4 NB = 25549.6383 1-4 EEL = 341098.8470 VDWAALS = 217313.0018 EELEC = -2802161.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 63813.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527134.1989 EKtot = 532894.2720 EPtot = -2060028.4709 BOND = 21892.4743 ANGLE = 58234.0144 DIHED = 77506.0525 1-4 NB = 25671.4466 1-4 EEL = 341014.2494 VDWAALS = 217957.9857 EELEC = -2802304.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 63814.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527133.5440 EKtot = 533057.7609 EPtot = -2060191.3049 BOND = 21967.2429 ANGLE = 58521.9119 DIHED = 77313.1346 1-4 NB = 25698.6499 1-4 EEL = 341274.4420 VDWAALS = 218252.5636 EELEC = -2803219.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 63815.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527132.1849 EKtot = 532243.0415 EPtot = -2059375.2264 BOND = 22136.4151 ANGLE = 58532.5439 DIHED = 77394.2652 1-4 NB = 25616.0922 1-4 EEL = 341026.2628 VDWAALS = 217009.4429 EELEC = -2801090.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 63816.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527136.0120 EKtot = 533521.3743 EPtot = -2060657.3863 BOND = 21955.1478 ANGLE = 58411.0018 DIHED = 77567.9680 1-4 NB = 25637.1245 1-4 EEL = 341075.6872 VDWAALS = 217866.7296 EELEC = -2803171.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 63817.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527132.6804 EKtot = 532772.8899 EPtot = -2059905.5703 BOND = 21805.0236 ANGLE = 58703.1474 DIHED = 77478.0059 1-4 NB = 25633.1071 1-4 EEL = 341101.8215 VDWAALS = 217584.0669 EELEC = -2802210.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 63818.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527131.0874 EKtot = 532321.5791 EPtot = -2059452.6665 BOND = 22278.9406 ANGLE = 58284.8089 DIHED = 77419.7004 1-4 NB = 25606.4493 1-4 EEL = 341250.3539 VDWAALS = 217543.4430 EELEC = -2801836.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 63819.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527133.5838 EKtot = 532699.2990 EPtot = -2059832.8827 BOND = 22044.0543 ANGLE = 58476.5373 DIHED = 77344.7114 1-4 NB = 25683.8932 1-4 EEL = 341274.7289 VDWAALS = 216659.2634 EELEC = -2801316.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 63820.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527135.5962 EKtot = 532657.3954 EPtot = -2059792.9916 BOND = 21898.0359 ANGLE = 58495.0315 DIHED = 77484.4854 1-4 NB = 25733.8023 1-4 EEL = 341089.9362 VDWAALS = 218002.7504 EELEC = -2802497.0333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 63821.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527134.5629 EKtot = 532272.5795 EPtot = -2059407.1423 BOND = 21950.6896 ANGLE = 58393.5274 DIHED = 77511.0792 1-4 NB = 25647.6936 1-4 EEL = 341109.3031 VDWAALS = 217909.3783 EELEC = -2801928.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 63822.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527137.7776 EKtot = 533265.7523 EPtot = -2060403.5298 BOND = 22030.8073 ANGLE = 58231.1403 DIHED = 77447.6472 1-4 NB = 25605.5535 1-4 EEL = 340975.6559 VDWAALS = 216455.1069 EELEC = -2801149.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 63823.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527129.9855 EKtot = 533880.5224 EPtot = -2061010.5079 BOND = 21958.6860 ANGLE = 58763.1369 DIHED = 77354.6723 1-4 NB = 25626.9038 1-4 EEL = 340947.7614 VDWAALS = 216759.8262 EELEC = -2802421.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 63824.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527135.7701 EKtot = 532210.0373 EPtot = -2059345.8074 BOND = 22095.8774 ANGLE = 58632.1209 DIHED = 77450.4219 1-4 NB = 25691.2815 1-4 EEL = 341350.1156 VDWAALS = 217101.8614 EELEC = -2801667.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 63825.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527137.0166 EKtot = 532364.2292 EPtot = -2059501.2459 BOND = 21908.5739 ANGLE = 58826.5613 DIHED = 77576.6998 1-4 NB = 25667.4510 1-4 EEL = 340859.4968 VDWAALS = 218034.4928 EELEC = -2802374.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 63826.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527133.1133 EKtot = 532848.4271 EPtot = -2059981.5404 BOND = 21981.2620 ANGLE = 58607.7717 DIHED = 77304.5439 1-4 NB = 25650.1851 1-4 EEL = 341044.9787 VDWAALS = 217640.7872 EELEC = -2802211.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 63827.000 TEMP(K) = 347.65 PRESS = 0.0 Etot = -1527132.9928 EKtot = 531814.9900 EPtot = -2058947.9828 BOND = 21909.7235 ANGLE = 58690.8507 DIHED = 77578.3028 1-4 NB = 25647.1254 1-4 EEL = 341219.6768 VDWAALS = 216963.5665 EELEC = -2800957.2285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 63828.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527139.3949 EKtot = 533033.3859 EPtot = -2060172.7808 BOND = 21973.1592 ANGLE = 58369.1528 DIHED = 77538.5353 1-4 NB = 25689.8505 1-4 EEL = 341010.2248 VDWAALS = 217138.7849 EELEC = -2801892.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 63829.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527136.7023 EKtot = 533726.8688 EPtot = -2060863.5711 BOND = 22062.3423 ANGLE = 58447.7224 DIHED = 77511.5262 1-4 NB = 25607.4421 1-4 EEL = 340920.5954 VDWAALS = 216128.2577 EELEC = -2801541.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 63830.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527133.6383 EKtot = 532471.0204 EPtot = -2059604.6587 BOND = 22043.8417 ANGLE = 58762.7254 DIHED = 77569.4711 1-4 NB = 25747.2616 1-4 EEL = 341186.3308 VDWAALS = 217613.2608 EELEC = -2802527.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 63831.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527131.6214 EKtot = 532366.1274 EPtot = -2059497.7488 BOND = 21863.3005 ANGLE = 58641.0420 DIHED = 77413.3373 1-4 NB = 25665.9849 1-4 EEL = 341072.6072 VDWAALS = 216725.2127 EELEC = -2800879.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 63832.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527143.5445 EKtot = 532300.8515 EPtot = -2059444.3961 BOND = 21915.8024 ANGLE = 58711.0946 DIHED = 77372.1651 1-4 NB = 25625.1468 1-4 EEL = 340987.2814 VDWAALS = 216515.4912 EELEC = -2800571.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 63833.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527131.0650 EKtot = 532824.6878 EPtot = -2059955.7528 BOND = 21934.9613 ANGLE = 58506.8596 DIHED = 77410.1126 1-4 NB = 25654.8029 1-4 EEL = 341003.5684 VDWAALS = 215420.4536 EELEC = -2799886.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 63834.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527131.1389 EKtot = 532591.8757 EPtot = -2059723.0146 BOND = 21972.0465 ANGLE = 58570.5750 DIHED = 77272.0608 1-4 NB = 25702.5009 1-4 EEL = 341234.6571 VDWAALS = 218224.2821 EELEC = -2802699.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 63835.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527131.5747 EKtot = 532973.5616 EPtot = -2060105.1363 BOND = 22145.7592 ANGLE = 58371.0372 DIHED = 77510.9591 1-4 NB = 25586.8150 1-4 EEL = 340943.1843 VDWAALS = 217672.6443 EELEC = -2802335.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 63836.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527138.4400 EKtot = 533629.0920 EPtot = -2060767.5320 BOND = 22054.7140 ANGLE = 58296.0237 DIHED = 77459.5452 1-4 NB = 25588.5540 1-4 EEL = 340998.1253 VDWAALS = 217974.8940 EELEC = -2803139.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 63837.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527135.9672 EKtot = 532760.3505 EPtot = -2059896.3177 BOND = 22085.4516 ANGLE = 58284.3598 DIHED = 77443.8424 1-4 NB = 25612.4112 1-4 EEL = 340921.4825 VDWAALS = 217417.7755 EELEC = -2801661.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 63838.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527141.1203 EKtot = 533348.4452 EPtot = -2060489.5655 BOND = 21798.4808 ANGLE = 58409.8158 DIHED = 77541.2828 1-4 NB = 25762.1934 1-4 EEL = 341288.4427 VDWAALS = 217112.0737 EELEC = -2802401.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 63839.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527136.8828 EKtot = 532722.1959 EPtot = -2059859.0787 BOND = 22104.0159 ANGLE = 58332.3127 DIHED = 77454.0051 1-4 NB = 25563.0271 1-4 EEL = 341086.4715 VDWAALS = 217890.5720 EELEC = -2802289.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 63840.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527132.1015 EKtot = 532649.6044 EPtot = -2059781.7058 BOND = 22070.6423 ANGLE = 58368.7497 DIHED = 77437.4522 1-4 NB = 25626.2690 1-4 EEL = 341094.9467 VDWAALS = 218330.6823 EELEC = -2802710.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 63841.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527134.5106 EKtot = 533081.4743 EPtot = -2060215.9849 BOND = 21997.1789 ANGLE = 58405.2417 DIHED = 77549.6101 1-4 NB = 25685.1821 1-4 EEL = 341312.9743 VDWAALS = 218139.4341 EELEC = -2803305.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 63842.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527132.6336 EKtot = 532936.5498 EPtot = -2060069.1834 BOND = 22103.7085 ANGLE = 58266.4492 DIHED = 77341.8896 1-4 NB = 25684.1777 1-4 EEL = 341315.3766 VDWAALS = 215950.2069 EELEC = -2800730.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 63843.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527137.9012 EKtot = 533244.9925 EPtot = -2060382.8937 BOND = 21914.5823 ANGLE = 58372.4182 DIHED = 77463.3912 1-4 NB = 25759.0599 1-4 EEL = 341425.3304 VDWAALS = 216914.1979 EELEC = -2802231.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 63844.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527135.5346 EKtot = 532817.4119 EPtot = -2059952.9465 BOND = 22167.3168 ANGLE = 58550.2859 DIHED = 77448.5895 1-4 NB = 25618.5192 1-4 EEL = 340901.7506 VDWAALS = 216350.5804 EELEC = -2800989.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 63845.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527142.0445 EKtot = 533322.5051 EPtot = -2060464.5496 BOND = 22006.6813 ANGLE = 58042.6213 DIHED = 77346.3997 1-4 NB = 25570.0247 1-4 EEL = 341409.7352 VDWAALS = 216250.9138 EELEC = -2801090.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 63846.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527135.2402 EKtot = 532665.2726 EPtot = -2059800.5128 BOND = 22043.4502 ANGLE = 58645.5720 DIHED = 77469.9382 1-4 NB = 25586.1079 1-4 EEL = 341378.5290 VDWAALS = 217706.6849 EELEC = -2802630.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 63847.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527125.0448 EKtot = 532402.7174 EPtot = -2059527.7621 BOND = 22148.7529 ANGLE = 58582.3795 DIHED = 77439.1309 1-4 NB = 25722.0157 1-4 EEL = 341190.2226 VDWAALS = 217020.4172 EELEC = -2801630.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 63848.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527135.7831 EKtot = 533315.8386 EPtot = -2060451.6217 BOND = 22116.5762 ANGLE = 58541.4999 DIHED = 77440.4085 1-4 NB = 25617.9413 1-4 EEL = 340881.6284 VDWAALS = 218432.6129 EELEC = -2803482.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 63849.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527132.0236 EKtot = 532641.6872 EPtot = -2059773.7107 BOND = 22279.0139 ANGLE = 58462.2112 DIHED = 77483.3659 1-4 NB = 25712.7096 1-4 EEL = 341316.3084 VDWAALS = 217270.9811 EELEC = -2802298.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 63850.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527133.1760 EKtot = 532489.5837 EPtot = -2059622.7597 BOND = 21975.5612 ANGLE = 58717.5444 DIHED = 77468.7966 1-4 NB = 25657.9067 1-4 EEL = 341052.3845 VDWAALS = 217023.3941 EELEC = -2801518.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 63851.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527135.9430 EKtot = 532754.8182 EPtot = -2059890.7611 BOND = 22138.3708 ANGLE = 58575.1996 DIHED = 77458.8746 1-4 NB = 25627.0650 1-4 EEL = 341123.9968 VDWAALS = 217867.4113 EELEC = -2802681.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 63852.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527132.5546 EKtot = 532743.3133 EPtot = -2059875.8679 BOND = 22176.1472 ANGLE = 58846.6731 DIHED = 77344.9618 1-4 NB = 25680.9079 1-4 EEL = 340967.9504 VDWAALS = 216778.1977 EELEC = -2801670.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 63853.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527132.2801 EKtot = 533260.3422 EPtot = -2060392.6223 BOND = 22166.6907 ANGLE = 58689.3344 DIHED = 77440.6199 1-4 NB = 25591.9897 1-4 EEL = 341049.0437 VDWAALS = 217111.3002 EELEC = -2802441.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 63854.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527135.6395 EKtot = 533269.7845 EPtot = -2060405.4241 BOND = 22060.8181 ANGLE = 58527.5126 DIHED = 77405.7346 1-4 NB = 25599.2011 1-4 EEL = 340774.2059 VDWAALS = 218096.8532 EELEC = -2802869.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 63855.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527135.6742 EKtot = 532848.6464 EPtot = -2059984.3206 BOND = 22097.5059 ANGLE = 58312.2192 DIHED = 77345.1827 1-4 NB = 25667.1651 1-4 EEL = 340898.8176 VDWAALS = 216932.4001 EELEC = -2801237.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 63856.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527137.9695 EKtot = 532946.5451 EPtot = -2060084.5145 BOND = 22037.8386 ANGLE = 58638.8905 DIHED = 77616.5880 1-4 NB = 25625.0876 1-4 EEL = 341066.9237 VDWAALS = 217545.7201 EELEC = -2802615.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 63857.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527137.8799 EKtot = 533068.0198 EPtot = -2060205.8996 BOND = 22015.7597 ANGLE = 58904.7444 DIHED = 77592.7777 1-4 NB = 25709.2849 1-4 EEL = 340854.9367 VDWAALS = 217131.0556 EELEC = -2802414.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 63858.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527138.9841 EKtot = 532747.5761 EPtot = -2059886.5603 BOND = 22039.8267 ANGLE = 58617.6560 DIHED = 77632.8365 1-4 NB = 25827.8218 1-4 EEL = 341243.5489 VDWAALS = 218536.3278 EELEC = -2803784.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 63859.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527134.2961 EKtot = 532637.7798 EPtot = -2059772.0759 BOND = 22112.8142 ANGLE = 58579.1077 DIHED = 77432.2461 1-4 NB = 25780.2400 1-4 EEL = 341233.0574 VDWAALS = 217865.1782 EELEC = -2802774.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 63860.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527144.9992 EKtot = 533189.8019 EPtot = -2060334.8011 BOND = 22172.7677 ANGLE = 58325.0944 DIHED = 77414.8589 1-4 NB = 25636.5721 1-4 EEL = 340764.1054 VDWAALS = 218045.4848 EELEC = -2802693.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 63861.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527133.7024 EKtot = 533130.7888 EPtot = -2060264.4912 BOND = 22189.5910 ANGLE = 58702.0717 DIHED = 77436.1392 1-4 NB = 25612.3285 1-4 EEL = 341003.0866 VDWAALS = 217593.1783 EELEC = -2802800.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 63862.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527131.2211 EKtot = 533143.2201 EPtot = -2060274.4412 BOND = 22287.0770 ANGLE = 58570.5954 DIHED = 77340.5257 1-4 NB = 25527.7685 1-4 EEL = 341105.3232 VDWAALS = 218265.3042 EELEC = -2803371.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 63863.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527136.4013 EKtot = 532949.3941 EPtot = -2060085.7954 BOND = 22257.5776 ANGLE = 58405.1972 DIHED = 77426.7661 1-4 NB = 25604.7545 1-4 EEL = 341021.2739 VDWAALS = 217299.9314 EELEC = -2802101.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 63864.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527138.5394 EKtot = 532820.5237 EPtot = -2059959.0631 BOND = 22160.1233 ANGLE = 58450.5632 DIHED = 77401.1280 1-4 NB = 25630.8586 1-4 EEL = 341029.3584 VDWAALS = 218010.8631 EELEC = -2802641.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 63865.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527139.0360 EKtot = 532575.8041 EPtot = -2059714.8401 BOND = 22164.3151 ANGLE = 58521.0713 DIHED = 77592.2457 1-4 NB = 25672.8780 1-4 EEL = 341210.2190 VDWAALS = 217086.7683 EELEC = -2801962.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 63866.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527134.4571 EKtot = 532506.5668 EPtot = -2059641.0239 BOND = 22066.5247 ANGLE = 58505.6096 DIHED = 77730.5902 1-4 NB = 25780.6718 1-4 EEL = 341243.4959 VDWAALS = 218310.7070 EELEC = -2803278.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 63867.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527136.3193 EKtot = 532908.4829 EPtot = -2060044.8022 BOND = 22367.5846 ANGLE = 58492.4943 DIHED = 77591.2712 1-4 NB = 25690.8373 1-4 EEL = 341003.9091 VDWAALS = 217406.8354 EELEC = -2802597.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 63868.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527134.5680 EKtot = 532218.8195 EPtot = -2059353.3875 BOND = 22360.7195 ANGLE = 58611.8938 DIHED = 77533.0981 1-4 NB = 25647.8651 1-4 EEL = 341003.9783 VDWAALS = 216957.6935 EELEC = -2801468.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 63869.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527138.7623 EKtot = 533485.3343 EPtot = -2060624.0965 BOND = 22081.6935 ANGLE = 58545.8052 DIHED = 77447.9295 1-4 NB = 25682.1521 1-4 EEL = 341061.5860 VDWAALS = 216983.2916 EELEC = -2802426.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 63870.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527134.0328 EKtot = 532283.2789 EPtot = -2059417.3117 BOND = 21989.2181 ANGLE = 58513.0572 DIHED = 77490.0435 1-4 NB = 25658.2375 1-4 EEL = 341437.7675 VDWAALS = 216983.9073 EELEC = -2801489.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 63871.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527136.7292 EKtot = 533242.7710 EPtot = -2060379.5002 BOND = 22071.4964 ANGLE = 58490.6887 DIHED = 77417.9370 1-4 NB = 25669.8964 1-4 EEL = 341350.1621 VDWAALS = 218458.2420 EELEC = -2803837.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 63872.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527132.8861 EKtot = 533312.9069 EPtot = -2060445.7930 BOND = 21956.0686 ANGLE = 58807.3618 DIHED = 77542.3839 1-4 NB = 25615.3774 1-4 EEL = 341114.1486 VDWAALS = 216647.5217 EELEC = -2802128.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 63873.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527129.3602 EKtot = 533182.2328 EPtot = -2060311.5930 BOND = 22246.4458 ANGLE = 58724.5105 DIHED = 77519.4804 1-4 NB = 25552.6037 1-4 EEL = 341033.7037 VDWAALS = 216661.3109 EELEC = -2802049.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 63874.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527140.6385 EKtot = 533246.3989 EPtot = -2060387.0374 BOND = 22076.7604 ANGLE = 58724.6656 DIHED = 77427.1687 1-4 NB = 25585.7880 1-4 EEL = 340960.1657 VDWAALS = 216656.8963 EELEC = -2801818.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 63875.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527133.2343 EKtot = 533147.9673 EPtot = -2060281.2015 BOND = 22163.0522 ANGLE = 58796.0693 DIHED = 77535.6416 1-4 NB = 25627.8971 1-4 EEL = 340939.3297 VDWAALS = 216493.1923 EELEC = -2801836.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 63876.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527140.4786 EKtot = 533640.2888 EPtot = -2060780.7673 BOND = 22229.6889 ANGLE = 58336.6299 DIHED = 77276.9552 1-4 NB = 25524.0679 1-4 EEL = 341016.3837 VDWAALS = 216981.4079 EELEC = -2802145.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 63877.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527134.6453 EKtot = 533082.7380 EPtot = -2060217.3833 BOND = 22136.3607 ANGLE = 58592.7632 DIHED = 77495.4099 1-4 NB = 25631.2943 1-4 EEL = 341080.0131 VDWAALS = 216873.0214 EELEC = -2802026.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 63878.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527133.1219 EKtot = 531876.1735 EPtot = -2059009.2954 BOND = 22251.9760 ANGLE = 58639.0002 DIHED = 77380.3064 1-4 NB = 25615.0848 1-4 EEL = 340724.8982 VDWAALS = 216210.9901 EELEC = -2799831.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 63879.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527140.3190 EKtot = 533036.9141 EPtot = -2060177.2331 BOND = 22004.7992 ANGLE = 58437.9448 DIHED = 77475.3224 1-4 NB = 25715.5568 1-4 EEL = 341270.5744 VDWAALS = 217802.7211 EELEC = -2802884.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 63880.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527134.7572 EKtot = 533599.3805 EPtot = -2060734.1377 BOND = 21997.6638 ANGLE = 58653.0532 DIHED = 77425.7203 1-4 NB = 25612.7385 1-4 EEL = 341092.6701 VDWAALS = 217433.2188 EELEC = -2802949.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 63881.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527136.4306 EKtot = 532451.4509 EPtot = -2059587.8815 BOND = 22080.0028 ANGLE = 58566.7844 DIHED = 77653.7530 1-4 NB = 25682.1294 1-4 EEL = 341151.5237 VDWAALS = 216465.9278 EELEC = -2801188.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 63882.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527134.3199 EKtot = 532606.6211 EPtot = -2059740.9411 BOND = 22268.2348 ANGLE = 58637.0224 DIHED = 77492.0300 1-4 NB = 25788.1178 1-4 EEL = 341059.4845 VDWAALS = 216841.3354 EELEC = -2801827.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 63883.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527138.7366 EKtot = 532849.5608 EPtot = -2059988.2974 BOND = 21960.3743 ANGLE = 58267.9712 DIHED = 77525.8998 1-4 NB = 25763.4608 1-4 EEL = 341300.2029 VDWAALS = 217702.5870 EELEC = -2802508.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 63884.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527137.1199 EKtot = 532909.5561 EPtot = -2060046.6760 BOND = 22184.8890 ANGLE = 58503.6711 DIHED = 77371.4426 1-4 NB = 25682.9478 1-4 EEL = 341101.8932 VDWAALS = 217431.0389 EELEC = -2802322.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 63885.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527134.2046 EKtot = 531966.4311 EPtot = -2059100.6357 BOND = 22261.1951 ANGLE = 58636.0532 DIHED = 77308.0536 1-4 NB = 25638.5648 1-4 EEL = 341218.5325 VDWAALS = 217138.6505 EELEC = -2801301.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 63886.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527134.2892 EKtot = 532594.3136 EPtot = -2059728.6028 BOND = 21986.0742 ANGLE = 58344.5240 DIHED = 77552.1019 1-4 NB = 25784.0594 1-4 EEL = 341160.7336 VDWAALS = 218084.1940 EELEC = -2802640.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 63887.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527131.2466 EKtot = 532461.4371 EPtot = -2059592.6837 BOND = 22391.0155 ANGLE = 58155.2264 DIHED = 77556.4181 1-4 NB = 25660.5488 1-4 EEL = 340882.3704 VDWAALS = 217335.6103 EELEC = -2801573.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 63888.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527132.8142 EKtot = 532287.5217 EPtot = -2059420.3359 BOND = 22126.6276 ANGLE = 58591.7837 DIHED = 77515.9821 1-4 NB = 25673.2554 1-4 EEL = 340909.6737 VDWAALS = 216158.0223 EELEC = -2800395.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 63889.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527133.1847 EKtot = 532788.6405 EPtot = -2059921.8252 BOND = 21968.6932 ANGLE = 58666.0504 DIHED = 77464.0246 1-4 NB = 25728.3018 1-4 EEL = 341165.9823 VDWAALS = 218368.7321 EELEC = -2803283.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 63890.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527137.6018 EKtot = 532748.8273 EPtot = -2059886.4290 BOND = 22061.0188 ANGLE = 58635.7434 DIHED = 77329.3510 1-4 NB = 25563.3953 1-4 EEL = 341207.1816 VDWAALS = 215834.9433 EELEC = -2800518.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 63891.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527134.4455 EKtot = 533169.4969 EPtot = -2060303.9424 BOND = 22080.8997 ANGLE = 58332.0802 DIHED = 77322.4394 1-4 NB = 25595.5128 1-4 EEL = 341279.7429 VDWAALS = 218108.1783 EELEC = -2803022.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 63892.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1527141.2073 EKtot = 533760.3122 EPtot = -2060901.5195 BOND = 21764.2554 ANGLE = 58316.3113 DIHED = 77376.9179 1-4 NB = 25653.9764 1-4 EEL = 341385.2947 VDWAALS = 218246.3405 EELEC = -2803644.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 63893.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527132.7652 EKtot = 533358.4319 EPtot = -2060491.1971 BOND = 22058.7230 ANGLE = 58672.5444 DIHED = 77470.4151 1-4 NB = 25582.9510 1-4 EEL = 341078.4300 VDWAALS = 215396.5350 EELEC = -2800750.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 63894.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527133.8195 EKtot = 533595.9505 EPtot = -2060729.7700 BOND = 21918.4486 ANGLE = 58578.6685 DIHED = 77562.0808 1-4 NB = 25726.3959 1-4 EEL = 340973.7950 VDWAALS = 217442.3783 EELEC = -2802931.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 63895.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527137.6886 EKtot = 532171.2537 EPtot = -2059308.9423 BOND = 22041.2136 ANGLE = 58231.6809 DIHED = 77409.6983 1-4 NB = 25664.7014 1-4 EEL = 341132.4022 VDWAALS = 215941.0655 EELEC = -2799729.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 63896.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527128.9028 EKtot = 533278.4529 EPtot = -2060407.3557 BOND = 22349.5876 ANGLE = 58672.2097 DIHED = 77557.3811 1-4 NB = 25580.8209 1-4 EEL = 341006.9679 VDWAALS = 218359.9039 EELEC = -2803934.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 63897.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527135.7767 EKtot = 532678.9386 EPtot = -2059814.7154 BOND = 22095.0052 ANGLE = 58386.7913 DIHED = 77372.5956 1-4 NB = 25585.4878 1-4 EEL = 341192.4757 VDWAALS = 216527.0105 EELEC = -2800974.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 63898.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527138.0436 EKtot = 532254.1914 EPtot = -2059392.2349 BOND = 22139.2780 ANGLE = 58007.8288 DIHED = 77516.5250 1-4 NB = 25663.9723 1-4 EEL = 340944.7744 VDWAALS = 216871.4909 EELEC = -2800536.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 63899.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527132.2030 EKtot = 532415.0890 EPtot = -2059547.2920 BOND = 22016.6790 ANGLE = 58535.3461 DIHED = 77530.3060 1-4 NB = 25620.5639 1-4 EEL = 341252.8173 VDWAALS = 219114.8776 EELEC = -2803617.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 63900.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527133.1584 EKtot = 533077.9793 EPtot = -2060211.1377 BOND = 21994.1906 ANGLE = 58750.8789 DIHED = 77361.9461 1-4 NB = 25786.0228 1-4 EEL = 341185.5972 VDWAALS = 217009.9905 EELEC = -2802299.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 63900.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527139.4834 EKtot = 532837.9005 EPtot = -2059977.3839 BOND = 22049.0710 ANGLE = 58470.9474 DIHED = 77435.8906 1-4 NB = 25661.9538 1-4 EEL = 341145.5861 VDWAALS = 217238.8400 EELEC = -2801979.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 63900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.8360 EKtot = 448.3959 EPtot = 449.5256 BOND = 128.5606 ANGLE = 187.3085 DIHED = 98.6112 1-4 NB = 72.2272 1-4 EEL = 176.9515 VDWAALS = 716.0491 EELEC = 916.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.9483 Ewald error estimate: 0.1957E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11788.16 25.65 | Nonbond 32045.68 69.74 | Bond 11.74 0.03 | Angle 95.78 0.21 | Dihedral 386.13 0.84 | Shake 831.37 1.81 | RunMD 790.45 1.72 | Other 0.61 0.00 | ------------------------------ | Total 45949.92 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4374.26 9.52 | Build List 1482.60 3.23 | --------------------------------- | Total 5856.85 12.75 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16436.51 35.77 | Exclude Masked 447.02 0.97 | Other 1481.81 3.22 | --------------------------------- | Total 18365.34 39.97 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 521.78 1.14 | Grid Charges 547.63 1.19 | Scalar Sum 1976.90 4.30 | Gradient Sum 819.84 1.78 | FFT 3722.46 8.10 | --------------------------------- | Total 7588.60 16.51 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.10 0.48 | Image Reassign 14.64 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.50 0.51 | Master Setup CPU time: 5.96 seconds | Master NonSetup CPU time: 47929.16 seconds | Master Total CPU time: 47935.12 seconds 13.32 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48020 seconds | Master Total wall time: 48026 seconds 13.34 hours