------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/21/2008 at 22:14:31 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_prod64.out | INPCRD: 116_1XCK_apo_prod63.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_prod64.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_prod64.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 31175.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25909359 | Nonbonded Pairs Initial Allocation: 1935252 | Running AMBER/MPI version on 300 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.9007E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 31176.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712284.5587 EKtot = 462612.8815 EPtot = -2174897.4401 BOND = 19654.4063 ANGLE = 51896.0209 DIHED = 75559.2542 1-4 NB = 25007.7804 1-4 EEL = 341317.2132 VDWAALS = 240623.2585 EELEC = -2928955.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 31177.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712289.4828 EKtot = 462928.4658 EPtot = -2175217.9486 BOND = 19564.3461 ANGLE = 51710.1760 DIHED = 75643.7688 1-4 NB = 25075.8947 1-4 EEL = 341539.4689 VDWAALS = 239950.7593 EELEC = -2928702.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 31178.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712288.3791 EKtot = 462957.8395 EPtot = -2175246.2186 BOND = 19288.4713 ANGLE = 51975.5395 DIHED = 75607.3054 1-4 NB = 25065.7617 1-4 EEL = 341101.4968 VDWAALS = 239035.4723 EELEC = -2927320.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 31179.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712291.7559 EKtot = 462981.1406 EPtot = -2175272.8964 BOND = 19415.9745 ANGLE = 51779.8060 DIHED = 75618.8756 1-4 NB = 25037.0232 1-4 EEL = 341596.3390 VDWAALS = 238956.2519 EELEC = -2927677.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 31180.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712291.5320 EKtot = 462539.5280 EPtot = -2174831.0600 BOND = 19475.6488 ANGLE = 51663.9141 DIHED = 75724.5368 1-4 NB = 25072.8321 1-4 EEL = 341438.5816 VDWAALS = 240449.0765 EELEC = -2928655.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 31181.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712287.3650 EKtot = 462832.0500 EPtot = -2175119.4150 BOND = 19463.3402 ANGLE = 51774.5205 DIHED = 75638.0489 1-4 NB = 24993.9766 1-4 EEL = 341337.0924 VDWAALS = 239609.9552 EELEC = -2927936.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 31182.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712284.7820 EKtot = 462140.4633 EPtot = -2174425.2453 BOND = 19504.8623 ANGLE = 51914.2538 DIHED = 75619.2771 1-4 NB = 24977.1292 1-4 EEL = 341652.9213 VDWAALS = 240147.9835 EELEC = -2928241.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 31183.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712287.4399 EKtot = 462301.6781 EPtot = -2174589.1179 BOND = 19555.8485 ANGLE = 51818.8758 DIHED = 75663.0261 1-4 NB = 24970.7389 1-4 EEL = 341185.3875 VDWAALS = 239162.1103 EELEC = -2926945.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 31184.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712284.5757 EKtot = 462409.3195 EPtot = -2174693.8952 BOND = 19689.2179 ANGLE = 51856.1783 DIHED = 75751.7403 1-4 NB = 24972.0571 1-4 EEL = 341382.4921 VDWAALS = 239936.2107 EELEC = -2928281.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 31185.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712287.4086 EKtot = 462480.3602 EPtot = -2174767.7688 BOND = 19775.1312 ANGLE = 51937.1724 DIHED = 75675.4111 1-4 NB = 25045.5778 1-4 EEL = 341162.8648 VDWAALS = 238405.5748 EELEC = -2926769.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 31186.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712286.0465 EKtot = 462977.6184 EPtot = -2175263.6649 BOND = 19704.7024 ANGLE = 51876.4565 DIHED = 75716.0654 1-4 NB = 24968.1048 1-4 EEL = 341245.6468 VDWAALS = 240085.9932 EELEC = -2928860.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 31187.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -1712286.3845 EKtot = 461855.5295 EPtot = -2174141.9139 BOND = 19725.5050 ANGLE = 52065.4740 DIHED = 75635.6891 1-4 NB = 24865.4217 1-4 EEL = 341009.1647 VDWAALS = 238496.7521 EELEC = -2925939.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 31188.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712282.3815 EKtot = 463298.1978 EPtot = -2175580.5792 BOND = 19438.7669 ANGLE = 52069.1811 DIHED = 75570.4926 1-4 NB = 25111.2589 1-4 EEL = 341474.9603 VDWAALS = 240797.4575 EELEC = -2930042.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 31189.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712287.7243 EKtot = 462758.7207 EPtot = -2175046.4449 BOND = 19709.4432 ANGLE = 51800.8172 DIHED = 75565.4156 1-4 NB = 24962.3315 1-4 EEL = 341431.2240 VDWAALS = 239548.8239 EELEC = -2928064.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 31190.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712283.9578 EKtot = 462446.0890 EPtot = -2174730.0468 BOND = 19563.1380 ANGLE = 52232.9189 DIHED = 75721.6562 1-4 NB = 25006.7489 1-4 EEL = 341308.0420 VDWAALS = 240117.6141 EELEC = -2928680.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 31191.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -1712283.4327 EKtot = 461118.6444 EPtot = -2173402.0771 BOND = 19581.9153 ANGLE = 52234.5377 DIHED = 75605.8533 1-4 NB = 25160.3704 1-4 EEL = 341553.0247 VDWAALS = 239795.9574 EELEC = -2927333.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 31192.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712289.8811 EKtot = 463034.3688 EPtot = -2175324.2499 BOND = 19469.2277 ANGLE = 52066.2391 DIHED = 75690.1558 1-4 NB = 25130.0659 1-4 EEL = 341217.1989 VDWAALS = 240829.1869 EELEC = -2929726.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 31193.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712284.9268 EKtot = 463161.6263 EPtot = -2175446.5532 BOND = 19650.4633 ANGLE = 52061.5196 DIHED = 75492.4556 1-4 NB = 25022.9146 1-4 EEL = 341223.8025 VDWAALS = 239655.4481 EELEC = -2928553.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 31194.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712289.0139 EKtot = 462583.1968 EPtot = -2174872.2107 BOND = 19358.1188 ANGLE = 52074.0255 DIHED = 75590.7340 1-4 NB = 25061.5453 1-4 EEL = 341169.7051 VDWAALS = 239274.8831 EELEC = -2927401.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 31195.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712289.2209 EKtot = 462678.2611 EPtot = -2174967.4819 BOND = 19612.5877 ANGLE = 52006.1428 DIHED = 75463.4112 1-4 NB = 25004.7826 1-4 EEL = 341385.4841 VDWAALS = 240870.1603 EELEC = -2929310.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 31196.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712290.5961 EKtot = 462800.5464 EPtot = -2175091.1425 BOND = 19639.7245 ANGLE = 52133.1930 DIHED = 75786.8504 1-4 NB = 25066.5811 1-4 EEL = 341116.6127 VDWAALS = 239339.3542 EELEC = -2928173.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 31197.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712280.0105 EKtot = 462959.6505 EPtot = -2175239.6610 BOND = 19533.7270 ANGLE = 52245.4074 DIHED = 75564.9777 1-4 NB = 24945.4650 1-4 EEL = 341247.9371 VDWAALS = 239742.4808 EELEC = -2928519.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 31198.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712289.8392 EKtot = 462338.0164 EPtot = -2174627.8556 BOND = 19541.6923 ANGLE = 51702.6958 DIHED = 75801.0976 1-4 NB = 24981.8077 1-4 EEL = 341014.8733 VDWAALS = 239950.3323 EELEC = -2927620.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 31199.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712282.6443 EKtot = 462983.5336 EPtot = -2175266.1779 BOND = 19720.3567 ANGLE = 51904.4012 DIHED = 75640.0386 1-4 NB = 25036.4685 1-4 EEL = 341354.1938 VDWAALS = 239576.1627 EELEC = -2928497.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 31200.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712285.2315 EKtot = 463367.7906 EPtot = -2175653.0221 BOND = 19574.0594 ANGLE = 52121.7065 DIHED = 75436.4490 1-4 NB = 24948.6493 1-4 EEL = 341180.1302 VDWAALS = 239773.8002 EELEC = -2928687.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 31201.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712284.8673 EKtot = 462013.5619 EPtot = -2174298.4292 BOND = 19606.2900 ANGLE = 51829.5473 DIHED = 75636.8595 1-4 NB = 24991.9175 1-4 EEL = 341292.3701 VDWAALS = 240220.6062 EELEC = -2927876.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 31202.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712287.4557 EKtot = 462954.4365 EPtot = -2175241.8922 BOND = 19438.9059 ANGLE = 51762.9641 DIHED = 75618.3967 1-4 NB = 25022.8350 1-4 EEL = 341424.0933 VDWAALS = 239807.9203 EELEC = -2928317.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 31203.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712292.0861 EKtot = 462692.1985 EPtot = -2174984.2846 BOND = 19706.7989 ANGLE = 52198.7140 DIHED = 75582.5779 1-4 NB = 25051.4681 1-4 EEL = 340979.6181 VDWAALS = 241285.0251 EELEC = -2929788.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 31204.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712287.8856 EKtot = 462670.4257 EPtot = -2174958.3114 BOND = 19593.6573 ANGLE = 51877.0751 DIHED = 75662.8088 1-4 NB = 24978.6682 1-4 EEL = 341251.3612 VDWAALS = 240276.8175 EELEC = -2928598.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 31205.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712287.2446 EKtot = 462872.2057 EPtot = -2175159.4502 BOND = 19651.9657 ANGLE = 51914.6879 DIHED = 75853.9798 1-4 NB = 25107.3019 1-4 EEL = 341380.3424 VDWAALS = 239863.6193 EELEC = -2928931.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 31206.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712288.2335 EKtot = 462249.9341 EPtot = -2174538.1676 BOND = 19459.5102 ANGLE = 52357.6511 DIHED = 75695.2734 1-4 NB = 25035.5704 1-4 EEL = 341310.1621 VDWAALS = 239356.0864 EELEC = -2927752.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 31207.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712294.1306 EKtot = 462970.8291 EPtot = -2175264.9597 BOND = 19402.3888 ANGLE = 51990.5488 DIHED = 75646.6587 1-4 NB = 25065.8858 1-4 EEL = 341364.3807 VDWAALS = 240636.3881 EELEC = -2929371.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 31208.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712287.8451 EKtot = 462123.6912 EPtot = -2174411.5363 BOND = 19722.8133 ANGLE = 51737.2600 DIHED = 75794.5652 1-4 NB = 25081.3419 1-4 EEL = 341352.7900 VDWAALS = 239495.2045 EELEC = -2927595.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 31209.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712293.8894 EKtot = 462839.5031 EPtot = -2175133.3925 BOND = 19684.5322 ANGLE = 51906.9566 DIHED = 75680.4713 1-4 NB = 25000.7672 1-4 EEL = 341207.9961 VDWAALS = 240784.9592 EELEC = -2929399.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 31210.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712290.0453 EKtot = 462767.8208 EPtot = -2175057.8662 BOND = 19574.2747 ANGLE = 52269.2629 DIHED = 75673.6764 1-4 NB = 25081.6756 1-4 EEL = 341229.0790 VDWAALS = 239883.7620 EELEC = -2928769.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 31211.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712289.9013 EKtot = 462421.2121 EPtot = -2174711.1134 BOND = 19878.7192 ANGLE = 51786.2263 DIHED = 75716.1376 1-4 NB = 24848.9759 1-4 EEL = 341050.5064 VDWAALS = 239801.1665 EELEC = -2927792.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 31212.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712288.6331 EKtot = 462777.0757 EPtot = -2175065.7088 BOND = 19678.3304 ANGLE = 51581.1934 DIHED = 75482.5552 1-4 NB = 25034.7137 1-4 EEL = 341222.4397 VDWAALS = 238839.9992 EELEC = -2926904.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 31213.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712289.6487 EKtot = 462555.0436 EPtot = -2174844.6923 BOND = 19633.2384 ANGLE = 51874.8151 DIHED = 75848.5034 1-4 NB = 25040.2192 1-4 EEL = 341355.8475 VDWAALS = 240654.4488 EELEC = -2929251.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 31214.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712289.7017 EKtot = 462750.1692 EPtot = -2175039.8709 BOND = 19578.1246 ANGLE = 51697.3392 DIHED = 75540.3673 1-4 NB = 25058.8463 1-4 EEL = 341573.9398 VDWAALS = 240030.0225 EELEC = -2928518.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 31215.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712289.3782 EKtot = 463022.9848 EPtot = -2175312.3631 BOND = 19561.2075 ANGLE = 51761.1215 DIHED = 75620.2190 1-4 NB = 24921.2787 1-4 EEL = 341198.3122 VDWAALS = 239388.3309 EELEC = -2927762.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 31216.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -1712296.4256 EKtot = 463254.1572 EPtot = -2175550.5828 BOND = 19517.1253 ANGLE = 51693.0640 DIHED = 75696.8566 1-4 NB = 24975.6373 1-4 EEL = 341282.8912 VDWAALS = 240199.4674 EELEC = -2928915.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 31217.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -1712289.0643 EKtot = 461879.1730 EPtot = -2174168.2373 BOND = 19549.7951 ANGLE = 51967.4651 DIHED = 75488.9873 1-4 NB = 25057.5804 1-4 EEL = 341455.4959 VDWAALS = 238832.2903 EELEC = -2926519.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 31218.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712290.9363 EKtot = 462771.5483 EPtot = -2175062.4846 BOND = 19612.1001 ANGLE = 51644.6535 DIHED = 75702.2066 1-4 NB = 25055.5568 1-4 EEL = 341439.4132 VDWAALS = 238686.3226 EELEC = -2927202.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 31219.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712286.8396 EKtot = 462454.6484 EPtot = -2174741.4881 BOND = 19625.8622 ANGLE = 51573.3020 DIHED = 75636.0673 1-4 NB = 25010.0827 1-4 EEL = 341332.5536 VDWAALS = 238866.2964 EELEC = -2926785.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 31220.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712287.4768 EKtot = 462282.5413 EPtot = -2174570.0181 BOND = 19682.5465 ANGLE = 51603.0633 DIHED = 75606.0531 1-4 NB = 25141.9376 1-4 EEL = 341537.0982 VDWAALS = 239482.6596 EELEC = -2927623.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 31221.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712288.5513 EKtot = 462877.5881 EPtot = -2175166.1394 BOND = 19527.9556 ANGLE = 51992.0249 DIHED = 75698.2085 1-4 NB = 25047.3377 1-4 EEL = 341275.9479 VDWAALS = 240162.3642 EELEC = -2928869.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 31222.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712286.1842 EKtot = 462271.0024 EPtot = -2174557.1865 BOND = 19545.0038 ANGLE = 51924.5269 DIHED = 75840.9830 1-4 NB = 25093.7126 1-4 EEL = 341392.2124 VDWAALS = 238753.3674 EELEC = -2927106.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 31223.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712293.0639 EKtot = 463388.6106 EPtot = -2175681.6745 BOND = 19458.0657 ANGLE = 51677.0233 DIHED = 75425.4787 1-4 NB = 25105.1871 1-4 EEL = 341505.0824 VDWAALS = 240755.4741 EELEC = -2929607.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 31224.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712290.9265 EKtot = 462897.9890 EPtot = -2175188.9155 BOND = 19449.5826 ANGLE = 51656.4406 DIHED = 75877.0152 1-4 NB = 24966.8881 1-4 EEL = 341234.2412 VDWAALS = 238910.8231 EELEC = -2927283.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 31225.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712285.3100 EKtot = 462778.3270 EPtot = -2175063.6370 BOND = 19562.0990 ANGLE = 52032.4408 DIHED = 75557.6751 1-4 NB = 24979.4450 1-4 EEL = 341311.2207 VDWAALS = 240671.7478 EELEC = -2929178.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 31226.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712287.4322 EKtot = 462856.0269 EPtot = -2175143.4590 BOND = 19506.1398 ANGLE = 51788.8102 DIHED = 75625.7902 1-4 NB = 25068.7753 1-4 EEL = 341299.7388 VDWAALS = 239719.5560 EELEC = -2928152.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 31227.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712286.9400 EKtot = 462912.9944 EPtot = -2175199.9344 BOND = 19641.3911 ANGLE = 51717.9637 DIHED = 75671.1660 1-4 NB = 25067.3347 1-4 EEL = 341604.1224 VDWAALS = 240351.7416 EELEC = -2929253.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 31228.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -1712289.9616 EKtot = 462065.8911 EPtot = -2174355.8526 BOND = 19495.2049 ANGLE = 51969.0299 DIHED = 75722.3699 1-4 NB = 24894.7301 1-4 EEL = 341153.3755 VDWAALS = 240210.2230 EELEC = -2927800.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 31229.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712291.1755 EKtot = 463051.0690 EPtot = -2175342.2445 BOND = 19544.2718 ANGLE = 51748.8919 DIHED = 75609.9753 1-4 NB = 25010.3816 1-4 EEL = 341041.5286 VDWAALS = 239644.6007 EELEC = -2927941.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 31230.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -1712285.3909 EKtot = 461857.0867 EPtot = -2174142.4776 BOND = 19521.6119 ANGLE = 52277.3952 DIHED = 75528.3969 1-4 NB = 24975.3002 1-4 EEL = 341142.1843 VDWAALS = 238976.7012 EELEC = -2926564.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 31231.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712288.0738 EKtot = 462365.4560 EPtot = -2174653.5298 BOND = 19495.0504 ANGLE = 51906.2439 DIHED = 75688.5501 1-4 NB = 25051.7287 1-4 EEL = 341198.8741 VDWAALS = 240477.4161 EELEC = -2928471.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 31232.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712287.9734 EKtot = 462803.7430 EPtot = -2175091.7164 BOND = 19515.4747 ANGLE = 51496.6626 DIHED = 75784.1829 1-4 NB = 25087.8589 1-4 EEL = 341207.4428 VDWAALS = 238644.6640 EELEC = -2926828.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 31233.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712290.7674 EKtot = 462959.6476 EPtot = -2175250.4151 BOND = 19585.1563 ANGLE = 52003.4701 DIHED = 75620.8261 1-4 NB = 24884.0373 1-4 EEL = 341363.9760 VDWAALS = 238147.9645 EELEC = -2926855.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 31234.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712293.9228 EKtot = 462495.7849 EPtot = -2174789.7077 BOND = 19507.2480 ANGLE = 51704.9666 DIHED = 75630.8356 1-4 NB = 24987.2782 1-4 EEL = 341407.2509 VDWAALS = 240134.4731 EELEC = -2928161.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 31235.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712290.9657 EKtot = 462081.1047 EPtot = -2174372.0704 BOND = 19542.0271 ANGLE = 51894.7080 DIHED = 75641.5607 1-4 NB = 25131.4804 1-4 EEL = 341315.9103 VDWAALS = 239280.3504 EELEC = -2927178.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 31236.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712282.7776 EKtot = 462974.7201 EPtot = -2175257.4977 BOND = 19697.2613 ANGLE = 51905.1028 DIHED = 75625.9666 1-4 NB = 25017.2986 1-4 EEL = 341403.4041 VDWAALS = 240346.9681 EELEC = -2929253.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 31237.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712282.1880 EKtot = 462222.2319 EPtot = -2174504.4199 BOND = 19637.6262 ANGLE = 51989.3464 DIHED = 75729.8219 1-4 NB = 25001.0189 1-4 EEL = 341427.4545 VDWAALS = 239264.6945 EELEC = -2927554.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 31238.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712286.7590 EKtot = 462671.4329 EPtot = -2174958.1919 BOND = 19412.4966 ANGLE = 51725.8230 DIHED = 75634.1023 1-4 NB = 25039.0120 1-4 EEL = 341248.1538 VDWAALS = 239726.8773 EELEC = -2927744.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 31239.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712284.7249 EKtot = 462087.2829 EPtot = -2174372.0079 BOND = 19548.8902 ANGLE = 51615.7993 DIHED = 75786.5161 1-4 NB = 25067.3986 1-4 EEL = 341126.0942 VDWAALS = 240391.2010 EELEC = -2927907.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 31240.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712289.9512 EKtot = 462837.6496 EPtot = -2175127.6008 BOND = 19597.4504 ANGLE = 51945.6487 DIHED = 75642.4424 1-4 NB = 24924.2778 1-4 EEL = 341251.7666 VDWAALS = 239847.1563 EELEC = -2928336.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 31241.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712288.6923 EKtot = 462410.0816 EPtot = -2174698.7740 BOND = 19548.7282 ANGLE = 51816.4651 DIHED = 75554.2730 1-4 NB = 24996.6532 1-4 EEL = 341113.4096 VDWAALS = 240646.2486 EELEC = -2928374.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 31242.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712290.1377 EKtot = 462397.1749 EPtot = -2174687.3126 BOND = 19559.3188 ANGLE = 51928.4724 DIHED = 75696.7213 1-4 NB = 24930.6110 1-4 EEL = 341031.6265 VDWAALS = 239442.5508 EELEC = -2927276.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 31243.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712287.7230 EKtot = 462352.3154 EPtot = -2174640.0384 BOND = 19543.5610 ANGLE = 52115.3341 DIHED = 75611.7537 1-4 NB = 25063.9542 1-4 EEL = 341463.4133 VDWAALS = 239908.4767 EELEC = -2928346.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 31244.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712286.9301 EKtot = 462482.2929 EPtot = -2174769.2230 BOND = 19420.3894 ANGLE = 51992.8932 DIHED = 75626.2841 1-4 NB = 25058.6951 1-4 EEL = 341262.2790 VDWAALS = 239543.4064 EELEC = -2927673.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 31245.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712286.5253 EKtot = 462542.0499 EPtot = -2174828.5752 BOND = 19515.6338 ANGLE = 51849.0674 DIHED = 75572.1205 1-4 NB = 25157.6279 1-4 EEL = 341578.1948 VDWAALS = 239702.1545 EELEC = -2928203.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 31246.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712290.5762 EKtot = 462682.7644 EPtot = -2174973.3406 BOND = 19583.1419 ANGLE = 51703.6120 DIHED = 75602.8594 1-4 NB = 25086.1914 1-4 EEL = 341218.9625 VDWAALS = 239650.5123 EELEC = -2927818.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 31247.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712288.2450 EKtot = 463180.0873 EPtot = -2175468.3323 BOND = 19601.2738 ANGLE = 51802.6922 DIHED = 75648.1774 1-4 NB = 25081.4146 1-4 EEL = 341098.1854 VDWAALS = 239701.9095 EELEC = -2928401.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 31248.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712286.1497 EKtot = 462681.0307 EPtot = -2174967.1804 BOND = 19572.6118 ANGLE = 51665.6221 DIHED = 75606.7922 1-4 NB = 25145.6785 1-4 EEL = 341448.6239 VDWAALS = 239038.4392 EELEC = -2927444.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 31249.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712286.0912 EKtot = 462291.4147 EPtot = -2174577.5059 BOND = 19393.2372 ANGLE = 51917.8139 DIHED = 75492.5705 1-4 NB = 25092.7930 1-4 EEL = 341416.1669 VDWAALS = 241379.5912 EELEC = -2929269.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 31250.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712288.2295 EKtot = 462245.3680 EPtot = -2174533.5974 BOND = 19549.5065 ANGLE = 52101.1725 DIHED = 75640.7241 1-4 NB = 25021.5225 1-4 EEL = 341031.9870 VDWAALS = 240558.3411 EELEC = -2928436.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 31251.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712289.2192 EKtot = 462724.8199 EPtot = -2175014.0391 BOND = 19594.2115 ANGLE = 52008.4222 DIHED = 75723.1985 1-4 NB = 25004.5077 1-4 EEL = 341149.1011 VDWAALS = 240357.5000 EELEC = -2928850.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 31252.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -1712281.7583 EKtot = 461886.5856 EPtot = -2174168.3440 BOND = 19432.3697 ANGLE = 52130.8028 DIHED = 75603.7225 1-4 NB = 25030.8776 1-4 EEL = 341364.1059 VDWAALS = 239900.3586 EELEC = -2927630.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 31253.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712286.5789 EKtot = 462763.6158 EPtot = -2175050.1947 BOND = 19704.4035 ANGLE = 52059.9386 DIHED = 75644.0829 1-4 NB = 24971.5916 1-4 EEL = 341071.8326 VDWAALS = 240241.5790 EELEC = -2928743.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 31254.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712284.6626 EKtot = 462511.6804 EPtot = -2174796.3429 BOND = 19505.6542 ANGLE = 51899.6654 DIHED = 75571.9095 1-4 NB = 25053.5451 1-4 EEL = 341456.8295 VDWAALS = 239489.1348 EELEC = -2927773.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 31255.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712291.8577 EKtot = 463074.5050 EPtot = -2175366.3627 BOND = 19637.6431 ANGLE = 51881.2059 DIHED = 75633.5455 1-4 NB = 24989.3473 1-4 EEL = 341161.1708 VDWAALS = 239570.6384 EELEC = -2928239.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 31256.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712288.6142 EKtot = 462527.3022 EPtot = -2174815.9164 BOND = 19526.0557 ANGLE = 52074.0112 DIHED = 75610.0392 1-4 NB = 24945.0515 1-4 EEL = 340965.7747 VDWAALS = 240344.3169 EELEC = -2928281.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 31257.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712288.8093 EKtot = 462467.9290 EPtot = -2174756.7383 BOND = 19580.0122 ANGLE = 51763.8148 DIHED = 75654.2197 1-4 NB = 25068.3972 1-4 EEL = 341336.1410 VDWAALS = 240585.6593 EELEC = -2928744.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 31258.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712291.4292 EKtot = 462185.5159 EPtot = -2174476.9451 BOND = 19733.9216 ANGLE = 51979.4361 DIHED = 75677.2289 1-4 NB = 25025.1020 1-4 EEL = 341501.3110 VDWAALS = 238409.2532 EELEC = -2926803.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 31259.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712289.4026 EKtot = 462211.4620 EPtot = -2174500.8646 BOND = 19645.6746 ANGLE = 51910.7286 DIHED = 75642.0318 1-4 NB = 25061.3754 1-4 EEL = 341125.3835 VDWAALS = 237919.7724 EELEC = -2925805.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 31260.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712294.7076 EKtot = 462779.9755 EPtot = -2175074.6831 BOND = 19539.5971 ANGLE = 51715.2518 DIHED = 75543.0175 1-4 NB = 25097.3153 1-4 EEL = 341508.6987 VDWAALS = 239032.7853 EELEC = -2927511.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 31261.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712286.1010 EKtot = 462945.9572 EPtot = -2175232.0582 BOND = 19699.2274 ANGLE = 51818.0099 DIHED = 75645.3336 1-4 NB = 24952.1003 1-4 EEL = 341413.4349 VDWAALS = 239098.1919 EELEC = -2927858.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 31262.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712287.9311 EKtot = 462925.1658 EPtot = -2175213.0969 BOND = 19625.4998 ANGLE = 51651.0375 DIHED = 75502.6839 1-4 NB = 25008.7670 1-4 EEL = 341341.2168 VDWAALS = 240473.1486 EELEC = -2928815.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 31263.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -1712281.3017 EKtot = 461471.6878 EPtot = -2173752.9895 BOND = 19645.4882 ANGLE = 52008.8985 DIHED = 75519.5339 1-4 NB = 25104.6088 1-4 EEL = 341363.1775 VDWAALS = 238694.1070 EELEC = -2926088.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 31264.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712289.2134 EKtot = 463260.2477 EPtot = -2175549.4611 BOND = 19208.2471 ANGLE = 51961.6510 DIHED = 75770.9592 1-4 NB = 25097.3701 1-4 EEL = 341429.4163 VDWAALS = 240141.7295 EELEC = -2929158.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 31265.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712285.4830 EKtot = 462350.3034 EPtot = -2174635.7864 BOND = 19529.7180 ANGLE = 52249.5100 DIHED = 75702.6587 1-4 NB = 25000.5597 1-4 EEL = 341052.4108 VDWAALS = 238804.4656 EELEC = -2926975.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 31266.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712288.5871 EKtot = 462558.5474 EPtot = -2174847.1345 BOND = 19380.9701 ANGLE = 51918.9323 DIHED = 75786.9652 1-4 NB = 24984.5884 1-4 EEL = 341433.5328 VDWAALS = 239368.7528 EELEC = -2927720.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 31267.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712292.6922 EKtot = 462906.1369 EPtot = -2175198.8291 BOND = 19711.3559 ANGLE = 51706.3647 DIHED = 75664.5342 1-4 NB = 25025.0440 1-4 EEL = 341239.3938 VDWAALS = 240486.2538 EELEC = -2929031.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 31268.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712292.5805 EKtot = 463222.1237 EPtot = -2175514.7042 BOND = 19615.2370 ANGLE = 52341.8947 DIHED = 75562.1548 1-4 NB = 24971.1172 1-4 EEL = 341086.4045 VDWAALS = 240600.4005 EELEC = -2929691.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 31269.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712281.2497 EKtot = 462603.5324 EPtot = -2174884.7821 BOND = 19798.8311 ANGLE = 52087.9756 DIHED = 75519.7430 1-4 NB = 24976.0564 1-4 EEL = 341197.0981 VDWAALS = 240244.4931 EELEC = -2928708.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 31270.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712285.0723 EKtot = 462679.9963 EPtot = -2174965.0686 BOND = 19835.0033 ANGLE = 51950.9968 DIHED = 75605.9432 1-4 NB = 25023.3963 1-4 EEL = 341312.6572 VDWAALS = 239005.5893 EELEC = -2927698.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 31271.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712291.6076 EKtot = 462943.2365 EPtot = -2175234.8440 BOND = 19555.2667 ANGLE = 52068.8844 DIHED = 75713.6668 1-4 NB = 25006.7572 1-4 EEL = 341461.4792 VDWAALS = 239703.2910 EELEC = -2928744.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 31272.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712282.5087 EKtot = 462214.0442 EPtot = -2174496.5529 BOND = 19675.7859 ANGLE = 51922.7958 DIHED = 75623.7884 1-4 NB = 24967.3449 1-4 EEL = 341194.7317 VDWAALS = 238826.7821 EELEC = -2926707.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 31273.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712286.3460 EKtot = 463209.7800 EPtot = -2175496.1260 BOND = 19602.2515 ANGLE = 52092.2579 DIHED = 75573.2244 1-4 NB = 25044.0869 1-4 EEL = 341344.4682 VDWAALS = 239591.0954 EELEC = -2928743.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 31274.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -1712288.5067 EKtot = 461549.8084 EPtot = -2173838.3150 BOND = 19572.5317 ANGLE = 51674.5622 DIHED = 75802.1994 1-4 NB = 25059.1156 1-4 EEL = 341089.4189 VDWAALS = 239678.9995 EELEC = -2926715.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 31275.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712285.1599 EKtot = 462961.7418 EPtot = -2175246.9017 BOND = 19480.2355 ANGLE = 51871.7556 DIHED = 75766.6679 1-4 NB = 25146.8129 1-4 EEL = 341280.2795 VDWAALS = 239219.3739 EELEC = -2928012.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 31276.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712288.9643 EKtot = 462747.6213 EPtot = -2175036.5856 BOND = 19660.0730 ANGLE = 51849.7123 DIHED = 75694.4666 1-4 NB = 25106.3652 1-4 EEL = 341055.2829 VDWAALS = 239803.0348 EELEC = -2928205.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 31277.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712291.9288 EKtot = 463004.8363 EPtot = -2175296.7651 BOND = 19522.7450 ANGLE = 51751.9690 DIHED = 75575.0826 1-4 NB = 25023.1745 1-4 EEL = 341058.7208 VDWAALS = 240275.0650 EELEC = -2928503.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 31278.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712288.3267 EKtot = 462553.9519 EPtot = -2174842.2786 BOND = 19480.2599 ANGLE = 51759.5378 DIHED = 75605.6851 1-4 NB = 25039.4055 1-4 EEL = 341014.1745 VDWAALS = 240796.7418 EELEC = -2928538.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 31279.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712290.4874 EKtot = 461957.4941 EPtot = -2174247.9816 BOND = 19396.2920 ANGLE = 51877.3881 DIHED = 75661.7099 1-4 NB = 25097.1892 1-4 EEL = 341181.7935 VDWAALS = 239904.6508 EELEC = -2927367.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 31280.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712289.3445 EKtot = 462414.4402 EPtot = -2174703.7847 BOND = 19744.1254 ANGLE = 51672.7101 DIHED = 75665.2561 1-4 NB = 25065.1048 1-4 EEL = 341100.3204 VDWAALS = 239954.3989 EELEC = -2927905.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 31281.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712288.0683 EKtot = 463184.0296 EPtot = -2175472.0980 BOND = 19593.7044 ANGLE = 51750.3264 DIHED = 75449.4596 1-4 NB = 25119.2585 1-4 EEL = 341478.8604 VDWAALS = 238838.3068 EELEC = -2927702.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 31282.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712285.9117 EKtot = 462420.7412 EPtot = -2174706.6529 BOND = 19597.2935 ANGLE = 52046.0653 DIHED = 75522.8615 1-4 NB = 25033.1451 1-4 EEL = 341050.0722 VDWAALS = 239917.5066 EELEC = -2927873.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 31283.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712287.7831 EKtot = 462410.1584 EPtot = -2174697.9415 BOND = 19678.1726 ANGLE = 51842.1260 DIHED = 75708.5806 1-4 NB = 24996.9079 1-4 EEL = 341330.0661 VDWAALS = 239810.4320 EELEC = -2928064.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 31284.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712288.4783 EKtot = 462535.5496 EPtot = -2174824.0279 BOND = 19711.6220 ANGLE = 51749.2837 DIHED = 75597.1009 1-4 NB = 25026.0065 1-4 EEL = 341186.1776 VDWAALS = 240066.2179 EELEC = -2928160.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 31285.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712287.4903 EKtot = 462739.2651 EPtot = -2175026.7554 BOND = 19647.8331 ANGLE = 51945.5713 DIHED = 75655.9938 1-4 NB = 24935.2401 1-4 EEL = 340999.1679 VDWAALS = 240034.3272 EELEC = -2928244.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 31286.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712283.5387 EKtot = 462582.0768 EPtot = -2174865.6155 BOND = 19377.1429 ANGLE = 51949.1637 DIHED = 75554.9060 1-4 NB = 25080.2844 1-4 EEL = 341187.6269 VDWAALS = 240866.9432 EELEC = -2928881.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 31287.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712285.8778 EKtot = 463209.8189 EPtot = -2175495.6967 BOND = 19588.3310 ANGLE = 51988.8826 DIHED = 75531.8495 1-4 NB = 25000.3985 1-4 EEL = 340982.2641 VDWAALS = 241240.3923 EELEC = -2929827.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 31288.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712282.4076 EKtot = 462458.8419 EPtot = -2174741.2495 BOND = 19525.0816 ANGLE = 51941.4638 DIHED = 75553.2385 1-4 NB = 25000.9983 1-4 EEL = 341116.8498 VDWAALS = 239172.8764 EELEC = -2927051.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 31289.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712285.5545 EKtot = 462690.3837 EPtot = -2174975.9382 BOND = 19653.9889 ANGLE = 51810.0039 DIHED = 75752.1993 1-4 NB = 25010.6788 1-4 EEL = 341148.2306 VDWAALS = 238070.7904 EELEC = -2926421.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 31290.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712286.9596 EKtot = 462528.4606 EPtot = -2174815.4203 BOND = 19479.0981 ANGLE = 51850.4280 DIHED = 75503.8316 1-4 NB = 25119.0918 1-4 EEL = 341355.3000 VDWAALS = 239653.0337 EELEC = -2927776.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 31291.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712285.6448 EKtot = 463091.5228 EPtot = -2175377.1677 BOND = 19562.9187 ANGLE = 52109.0477 DIHED = 75684.6465 1-4 NB = 24979.6665 1-4 EEL = 341347.9618 VDWAALS = 238818.1707 EELEC = -2927879.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 31292.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712286.7733 EKtot = 462604.0843 EPtot = -2174890.8576 BOND = 19802.6389 ANGLE = 51993.5013 DIHED = 75778.5900 1-4 NB = 24844.5627 1-4 EEL = 341056.0850 VDWAALS = 239062.1610 EELEC = -2927428.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 31293.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712289.7822 EKtot = 462548.1989 EPtot = -2174837.9811 BOND = 19689.4021 ANGLE = 51710.5112 DIHED = 75755.0898 1-4 NB = 25208.2450 1-4 EEL = 341288.5659 VDWAALS = 239101.9833 EELEC = -2927591.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 31294.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -1712291.0372 EKtot = 463452.3908 EPtot = -2175743.4280 BOND = 19396.6492 ANGLE = 51947.2851 DIHED = 75742.1296 1-4 NB = 24985.1051 1-4 EEL = 340963.7215 VDWAALS = 239916.5206 EELEC = -2928694.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 31295.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712285.0857 EKtot = 462721.3730 EPtot = -2175006.4587 BOND = 19470.5981 ANGLE = 51938.1336 DIHED = 75615.2679 1-4 NB = 25028.6973 1-4 EEL = 341193.4387 VDWAALS = 239916.1778 EELEC = -2928168.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 31296.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712290.9058 EKtot = 463015.0344 EPtot = -2175305.9402 BOND = 19733.7322 ANGLE = 52094.8334 DIHED = 75670.0567 1-4 NB = 25020.5143 1-4 EEL = 341140.1780 VDWAALS = 240137.1793 EELEC = -2929102.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 31297.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712288.2691 EKtot = 462289.3862 EPtot = -2174577.6553 BOND = 19637.4830 ANGLE = 52028.6793 DIHED = 75620.0674 1-4 NB = 25063.8537 1-4 EEL = 341090.0995 VDWAALS = 240670.7496 EELEC = -2928688.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 31298.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -1712280.0754 EKtot = 461769.4249 EPtot = -2174049.5003 BOND = 19752.6376 ANGLE = 52031.4985 DIHED = 75556.2559 1-4 NB = 25028.7667 1-4 EEL = 341044.8889 VDWAALS = 239897.0568 EELEC = -2927360.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 31299.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712287.6668 EKtot = 462966.3200 EPtot = -2175253.9868 BOND = 19647.3496 ANGLE = 52156.8581 DIHED = 75625.6291 1-4 NB = 25008.0444 1-4 EEL = 340952.1431 VDWAALS = 239643.5700 EELEC = -2928287.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 31300.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712286.8967 EKtot = 462323.8011 EPtot = -2174610.6978 BOND = 19690.8478 ANGLE = 52053.0112 DIHED = 75813.0577 1-4 NB = 25033.4485 1-4 EEL = 341001.6906 VDWAALS = 241572.6802 EELEC = -2929775.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 31301.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712287.2031 EKtot = 462852.4044 EPtot = -2175139.6075 BOND = 19770.2042 ANGLE = 52136.3432 DIHED = 75734.0293 1-4 NB = 24932.9326 1-4 EEL = 340892.7448 VDWAALS = 239283.6545 EELEC = -2927889.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 31302.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712283.6279 EKtot = 461904.7521 EPtot = -2174188.3801 BOND = 19984.0382 ANGLE = 52233.8808 DIHED = 75694.2517 1-4 NB = 25047.5206 1-4 EEL = 341085.4152 VDWAALS = 240204.2590 EELEC = -2928437.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 31303.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712289.8653 EKtot = 462698.0244 EPtot = -2174987.8896 BOND = 19604.9559 ANGLE = 52161.3053 DIHED = 75651.5348 1-4 NB = 25099.8362 1-4 EEL = 341351.4768 VDWAALS = 240371.3733 EELEC = -2929228.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 31304.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712290.5772 EKtot = 462197.9123 EPtot = -2174488.4895 BOND = 19594.6400 ANGLE = 51894.0180 DIHED = 75693.8482 1-4 NB = 24990.1475 1-4 EEL = 341220.0426 VDWAALS = 239196.8499 EELEC = -2927078.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 31305.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712288.6009 EKtot = 462331.4594 EPtot = -2174620.0603 BOND = 19771.8519 ANGLE = 52116.2451 DIHED = 75789.2790 1-4 NB = 25029.0345 1-4 EEL = 340949.2135 VDWAALS = 240100.2414 EELEC = -2928375.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 31306.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712289.5461 EKtot = 462756.8886 EPtot = -2175046.4347 BOND = 19414.9254 ANGLE = 51998.6820 DIHED = 75605.5332 1-4 NB = 25057.3627 1-4 EEL = 341441.8947 VDWAALS = 238736.6931 EELEC = -2927301.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 31307.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712292.6837 EKtot = 462840.8670 EPtot = -2175133.5508 BOND = 19337.0991 ANGLE = 51875.3819 DIHED = 75571.6170 1-4 NB = 25057.7966 1-4 EEL = 341237.0600 VDWAALS = 239861.5169 EELEC = -2928074.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 31308.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -1712291.4028 EKtot = 461819.0388 EPtot = -2174110.4415 BOND = 19491.8291 ANGLE = 51819.9840 DIHED = 75658.5976 1-4 NB = 25047.5275 1-4 EEL = 341353.6306 VDWAALS = 238603.3402 EELEC = -2926085.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 31309.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712286.6831 EKtot = 462712.1645 EPtot = -2174998.8475 BOND = 19612.8721 ANGLE = 52111.5936 DIHED = 75614.3132 1-4 NB = 25010.8705 1-4 EEL = 341088.0498 VDWAALS = 241041.3377 EELEC = -2929477.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 31310.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712284.2542 EKtot = 462721.8300 EPtot = -2175006.0842 BOND = 19486.3356 ANGLE = 51943.2220 DIHED = 75706.2644 1-4 NB = 25135.9506 1-4 EEL = 341508.4157 VDWAALS = 240294.7998 EELEC = -2929081.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 31311.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712286.6083 EKtot = 462554.4957 EPtot = -2174841.1040 BOND = 19622.0274 ANGLE = 51774.5105 DIHED = 75655.6185 1-4 NB = 24962.6763 1-4 EEL = 341302.8945 VDWAALS = 239539.2427 EELEC = -2927698.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 31312.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712291.4688 EKtot = 462760.6261 EPtot = -2175052.0949 BOND = 19572.4063 ANGLE = 51896.5901 DIHED = 75842.9865 1-4 NB = 25002.4505 1-4 EEL = 341339.4546 VDWAALS = 239913.7368 EELEC = -2928619.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 31313.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712287.4330 EKtot = 462646.2394 EPtot = -2174933.6724 BOND = 19686.9948 ANGLE = 52079.8968 DIHED = 75593.9850 1-4 NB = 25172.9507 1-4 EEL = 340994.1967 VDWAALS = 239453.3398 EELEC = -2927915.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 31314.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712288.6325 EKtot = 462601.5253 EPtot = -2174890.1579 BOND = 19700.4713 ANGLE = 52047.3218 DIHED = 75649.9774 1-4 NB = 25115.6579 1-4 EEL = 341165.6247 VDWAALS = 239809.9162 EELEC = -2928379.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 31315.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712290.6698 EKtot = 462659.4933 EPtot = -2174950.1631 BOND = 19603.0060 ANGLE = 52245.0550 DIHED = 75712.1910 1-4 NB = 25015.5049 1-4 EEL = 341139.5598 VDWAALS = 240062.6986 EELEC = -2928728.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 31316.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712285.4641 EKtot = 462287.9269 EPtot = -2174573.3910 BOND = 19698.6188 ANGLE = 52160.2959 DIHED = 75707.5578 1-4 NB = 25086.7483 1-4 EEL = 341315.7645 VDWAALS = 240572.2480 EELEC = -2929114.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 31317.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712289.4378 EKtot = 463219.9570 EPtot = -2175509.3949 BOND = 19463.0689 ANGLE = 52173.4700 DIHED = 75723.9372 1-4 NB = 24933.4192 1-4 EEL = 341341.3179 VDWAALS = 241363.6394 EELEC = -2930508.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 31318.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712288.5459 EKtot = 462801.1948 EPtot = -2175089.7407 BOND = 19477.1793 ANGLE = 52073.9838 DIHED = 75660.1098 1-4 NB = 25036.7966 1-4 EEL = 341306.2902 VDWAALS = 238971.1664 EELEC = -2927615.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 31319.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712287.8071 EKtot = 463129.4020 EPtot = -2175417.2092 BOND = 19496.9446 ANGLE = 52352.3391 DIHED = 75732.8729 1-4 NB = 24973.0324 1-4 EEL = 341016.1054 VDWAALS = 240250.8430 EELEC = -2929239.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 31320.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712280.8291 EKtot = 462677.8555 EPtot = -2174958.6846 BOND = 19514.2397 ANGLE = 52093.4948 DIHED = 75671.1726 1-4 NB = 25092.3810 1-4 EEL = 341136.4616 VDWAALS = 238810.7360 EELEC = -2927277.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 31321.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712283.2794 EKtot = 462803.4097 EPtot = -2175086.6891 BOND = 19747.3087 ANGLE = 52149.0214 DIHED = 75619.6078 1-4 NB = 24950.0884 1-4 EEL = 340975.1125 VDWAALS = 240129.7196 EELEC = -2928657.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 31322.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712284.4251 EKtot = 463377.5551 EPtot = -2175661.9803 BOND = 19590.5649 ANGLE = 52216.8742 DIHED = 75710.5005 1-4 NB = 25058.1107 1-4 EEL = 340944.9519 VDWAALS = 240467.5023 EELEC = -2929650.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 31323.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712284.5884 EKtot = 463266.4364 EPtot = -2175551.0248 BOND = 19418.8370 ANGLE = 52160.4554 DIHED = 75616.8343 1-4 NB = 24929.1042 1-4 EEL = 341212.2682 VDWAALS = 242113.3439 EELEC = -2931001.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 31324.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712282.9386 EKtot = 462934.1653 EPtot = -2175217.1039 BOND = 19693.7293 ANGLE = 52063.8355 DIHED = 75618.3881 1-4 NB = 24868.4209 1-4 EEL = 341141.4388 VDWAALS = 239690.8459 EELEC = -2928293.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 31325.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712286.2253 EKtot = 462487.7281 EPtot = -2174773.9535 BOND = 19584.8757 ANGLE = 51594.3673 DIHED = 75777.6723 1-4 NB = 25118.0227 1-4 EEL = 341331.3570 VDWAALS = 239556.1719 EELEC = -2927736.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 31326.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712285.2909 EKtot = 463070.9362 EPtot = -2175356.2271 BOND = 19576.2881 ANGLE = 52097.2282 DIHED = 75581.6372 1-4 NB = 24964.2483 1-4 EEL = 341325.3765 VDWAALS = 239107.2718 EELEC = -2928008.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 31327.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712288.4522 EKtot = 462046.5782 EPtot = -2174335.0304 BOND = 19485.5240 ANGLE = 51944.2800 DIHED = 75642.1897 1-4 NB = 25157.3012 1-4 EEL = 341278.2968 VDWAALS = 239094.0179 EELEC = -2926936.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 31328.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712290.8870 EKtot = 462546.4119 EPtot = -2174837.2989 BOND = 19675.2297 ANGLE = 51958.5517 DIHED = 75604.1074 1-4 NB = 24957.0827 1-4 EEL = 341292.8698 VDWAALS = 240920.1353 EELEC = -2929245.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 31329.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712288.1556 EKtot = 462306.3400 EPtot = -2174594.4957 BOND = 19534.8559 ANGLE = 52015.8535 DIHED = 75689.8225 1-4 NB = 25103.2503 1-4 EEL = 341340.4041 VDWAALS = 239112.1408 EELEC = -2927390.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 31330.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712287.9623 EKtot = 462868.7361 EPtot = -2175156.6984 BOND = 19535.8889 ANGLE = 51826.6330 DIHED = 75714.7807 1-4 NB = 25063.4642 1-4 EEL = 341155.8283 VDWAALS = 239683.7905 EELEC = -2928137.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 31331.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712285.7240 EKtot = 462586.4358 EPtot = -2174872.1598 BOND = 19480.9681 ANGLE = 51861.6253 DIHED = 75567.2105 1-4 NB = 25024.4880 1-4 EEL = 341288.0325 VDWAALS = 240449.4094 EELEC = -2928543.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 31332.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712287.4966 EKtot = 462958.0217 EPtot = -2175245.5183 BOND = 19425.1865 ANGLE = 51788.4692 DIHED = 75474.7480 1-4 NB = 25083.3627 1-4 EEL = 341350.3612 VDWAALS = 239156.3100 EELEC = -2927523.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 31333.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712285.8929 EKtot = 462501.5204 EPtot = -2174787.4132 BOND = 19606.9409 ANGLE = 52003.3941 DIHED = 75645.0714 1-4 NB = 25054.0443 1-4 EEL = 341351.8105 VDWAALS = 240304.1623 EELEC = -2928752.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 31334.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712276.8011 EKtot = 463130.5238 EPtot = -2175407.3250 BOND = 19641.5927 ANGLE = 52089.3953 DIHED = 75521.0270 1-4 NB = 25098.0225 1-4 EEL = 341205.5607 VDWAALS = 240276.0142 EELEC = -2929238.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 31335.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712286.9855 EKtot = 462671.7467 EPtot = -2174958.7322 BOND = 19632.3835 ANGLE = 51963.1510 DIHED = 75668.0337 1-4 NB = 25054.3122 1-4 EEL = 341280.8392 VDWAALS = 239457.9215 EELEC = -2928015.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 31336.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712289.7176 EKtot = 462923.2718 EPtot = -2175212.9895 BOND = 19613.7384 ANGLE = 51916.8617 DIHED = 75575.3679 1-4 NB = 25109.7611 1-4 EEL = 341143.2055 VDWAALS = 241366.7590 EELEC = -2929938.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 31337.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712284.9597 EKtot = 462953.0457 EPtot = -2175238.0054 BOND = 19458.9785 ANGLE = 52083.2296 DIHED = 75810.1952 1-4 NB = 25069.8312 1-4 EEL = 340926.4081 VDWAALS = 239385.1131 EELEC = -2927971.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 31338.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712287.5196 EKtot = 463050.3218 EPtot = -2175337.8414 BOND = 19623.6668 ANGLE = 52135.7433 DIHED = 75601.0516 1-4 NB = 24965.2314 1-4 EEL = 341175.8176 VDWAALS = 240289.7248 EELEC = -2929129.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 31339.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712286.6778 EKtot = 462343.5650 EPtot = -2174630.2428 BOND = 19515.3263 ANGLE = 52070.9108 DIHED = 75783.6391 1-4 NB = 25095.8687 1-4 EEL = 341077.0024 VDWAALS = 239878.8373 EELEC = -2928051.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 31340.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712287.7820 EKtot = 462736.3560 EPtot = -2175024.1380 BOND = 19585.9239 ANGLE = 51722.7443 DIHED = 75626.6338 1-4 NB = 25039.1985 1-4 EEL = 341325.3208 VDWAALS = 239629.5862 EELEC = -2927953.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 31341.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712285.1665 EKtot = 462637.0116 EPtot = -2174922.1782 BOND = 19707.6764 ANGLE = 51919.2182 DIHED = 75715.1724 1-4 NB = 25164.1808 1-4 EEL = 341116.2264 VDWAALS = 237991.4001 EELEC = -2926536.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 31342.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712290.2541 EKtot = 463082.4766 EPtot = -2175372.7307 BOND = 19659.0064 ANGLE = 51991.3015 DIHED = 75659.2635 1-4 NB = 25054.4693 1-4 EEL = 341121.6004 VDWAALS = 239634.7412 EELEC = -2928493.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 31343.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712288.3760 EKtot = 462455.7014 EPtot = -2174744.0774 BOND = 19557.4340 ANGLE = 51992.3733 DIHED = 75725.7877 1-4 NB = 25119.0690 1-4 EEL = 341068.0514 VDWAALS = 240663.2430 EELEC = -2928870.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 31344.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712285.7264 EKtot = 462598.5937 EPtot = -2174884.3201 BOND = 19716.5635 ANGLE = 52122.4126 DIHED = 75649.6629 1-4 NB = 24993.2957 1-4 EEL = 341324.6777 VDWAALS = 240802.4434 EELEC = -2929493.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 31345.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712284.7838 EKtot = 462272.0697 EPtot = -2174556.8535 BOND = 19557.6459 ANGLE = 52176.8935 DIHED = 75684.3742 1-4 NB = 24918.6305 1-4 EEL = 341171.6041 VDWAALS = 238881.5858 EELEC = -2926947.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 31346.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712285.7178 EKtot = 462881.6108 EPtot = -2175167.3286 BOND = 19508.0771 ANGLE = 51992.9015 DIHED = 75652.2850 1-4 NB = 25057.4225 1-4 EEL = 341423.6213 VDWAALS = 239835.2475 EELEC = -2928636.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 31347.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712285.3819 EKtot = 463205.8471 EPtot = -2175491.2290 BOND = 19629.1270 ANGLE = 52159.4058 DIHED = 75788.2910 1-4 NB = 24982.6537 1-4 EEL = 341425.2127 VDWAALS = 239905.3283 EELEC = -2929381.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 31348.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712284.7810 EKtot = 462954.0415 EPtot = -2175238.8225 BOND = 19499.9157 ANGLE = 52298.2681 DIHED = 75709.6691 1-4 NB = 25026.7042 1-4 EEL = 341089.3477 VDWAALS = 238835.3617 EELEC = -2927698.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 31349.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712287.0285 EKtot = 463047.8540 EPtot = -2175334.8824 BOND = 19586.9890 ANGLE = 52062.4264 DIHED = 75713.2368 1-4 NB = 25038.0759 1-4 EEL = 341526.5992 VDWAALS = 239944.9487 EELEC = -2929207.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 31350.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712288.8666 EKtot = 462385.9828 EPtot = -2174674.8494 BOND = 19524.1015 ANGLE = 51978.6086 DIHED = 75548.7807 1-4 NB = 25139.5196 1-4 EEL = 341253.1070 VDWAALS = 240098.6804 EELEC = -2928217.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 31351.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712285.9830 EKtot = 462755.2175 EPtot = -2175041.2005 BOND = 19760.9702 ANGLE = 52127.0476 DIHED = 75636.2142 1-4 NB = 24997.2070 1-4 EEL = 341222.9385 VDWAALS = 238263.8844 EELEC = -2927049.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 31352.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712291.1741 EKtot = 462732.2798 EPtot = -2175023.4539 BOND = 19392.0221 ANGLE = 51928.2393 DIHED = 75727.9992 1-4 NB = 25026.0180 1-4 EEL = 341114.2872 VDWAALS = 240529.6695 EELEC = -2928741.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 31353.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712296.7734 EKtot = 462858.7082 EPtot = -2175155.4816 BOND = 19531.8050 ANGLE = 51913.9695 DIHED = 75630.6204 1-4 NB = 25048.4991 1-4 EEL = 341189.9154 VDWAALS = 239782.0650 EELEC = -2928252.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 31354.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712290.2299 EKtot = 462825.1956 EPtot = -2175115.4254 BOND = 19635.9375 ANGLE = 51776.2703 DIHED = 75494.6685 1-4 NB = 25080.7807 1-4 EEL = 341294.3426 VDWAALS = 238805.3795 EELEC = -2927202.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 31355.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -1712289.3361 EKtot = 461919.3223 EPtot = -2174208.6584 BOND = 19584.7642 ANGLE = 51901.2286 DIHED = 75583.8383 1-4 NB = 25097.6815 1-4 EEL = 341181.4730 VDWAALS = 239318.3546 EELEC = -2926875.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 31356.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -1712282.3982 EKtot = 461485.8080 EPtot = -2173768.2062 BOND = 19555.3853 ANGLE = 52429.0982 DIHED = 75581.0718 1-4 NB = 25108.4752 1-4 EEL = 341286.6277 VDWAALS = 238886.1363 EELEC = -2926615.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 31357.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712287.2531 EKtot = 463033.9138 EPtot = -2175321.1669 BOND = 19614.8500 ANGLE = 52327.8377 DIHED = 75691.4679 1-4 NB = 25031.1939 1-4 EEL = 341202.2234 VDWAALS = 239788.7066 EELEC = -2928977.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 31358.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712288.5392 EKtot = 463275.8964 EPtot = -2175564.4356 BOND = 19545.0288 ANGLE = 52130.8721 DIHED = 75671.7322 1-4 NB = 25008.3043 1-4 EEL = 340936.2153 VDWAALS = 240035.9998 EELEC = -2928892.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 31359.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712288.1195 EKtot = 462705.9027 EPtot = -2174994.0222 BOND = 19576.3754 ANGLE = 51812.5679 DIHED = 75592.2631 1-4 NB = 25027.3034 1-4 EEL = 341165.6969 VDWAALS = 239674.0309 EELEC = -2927842.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 31360.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712288.6954 EKtot = 462911.4739 EPtot = -2175200.1693 BOND = 19527.4088 ANGLE = 52060.9248 DIHED = 75758.3844 1-4 NB = 25060.5653 1-4 EEL = 341099.3718 VDWAALS = 239012.4628 EELEC = -2927719.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 31361.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712290.0977 EKtot = 462902.8992 EPtot = -2175192.9969 BOND = 19662.8948 ANGLE = 51880.9921 DIHED = 75670.7321 1-4 NB = 25039.0307 1-4 EEL = 341216.6051 VDWAALS = 240112.6394 EELEC = -2928775.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 31362.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712284.9668 EKtot = 462183.6306 EPtot = -2174468.5975 BOND = 19666.6022 ANGLE = 51948.6617 DIHED = 75626.9490 1-4 NB = 24995.4659 1-4 EEL = 340976.8807 VDWAALS = 239009.7785 EELEC = -2926692.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 31363.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712283.4998 EKtot = 463024.3631 EPtot = -2175307.8629 BOND = 19776.6393 ANGLE = 51895.1787 DIHED = 75718.7958 1-4 NB = 25015.9378 1-4 EEL = 341205.1186 VDWAALS = 240743.2657 EELEC = -2929662.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 31364.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712292.5314 EKtot = 463122.3960 EPtot = -2175414.9274 BOND = 19698.5114 ANGLE = 51950.3364 DIHED = 75673.7400 1-4 NB = 24995.5650 1-4 EEL = 340999.7028 VDWAALS = 240250.4762 EELEC = -2928983.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 31365.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -1712288.0912 EKtot = 461953.2874 EPtot = -2174241.3785 BOND = 19739.6547 ANGLE = 52208.3328 DIHED = 75758.2202 1-4 NB = 24978.4161 1-4 EEL = 340949.7177 VDWAALS = 239534.7188 EELEC = -2927410.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 31366.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712283.0256 EKtot = 462535.1364 EPtot = -2174818.1620 BOND = 19705.4214 ANGLE = 52164.4778 DIHED = 75735.7301 1-4 NB = 25039.3178 1-4 EEL = 341187.3874 VDWAALS = 239962.4667 EELEC = -2928612.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 31367.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712285.7206 EKtot = 463391.3360 EPtot = -2175677.0565 BOND = 19384.7718 ANGLE = 52067.2402 DIHED = 75606.6032 1-4 NB = 25146.3510 1-4 EEL = 341037.6989 VDWAALS = 238384.8969 EELEC = -2927304.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 31368.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712281.8387 EKtot = 462765.5379 EPtot = -2175047.3766 BOND = 19687.9182 ANGLE = 51934.8103 DIHED = 75857.4503 1-4 NB = 24980.9736 1-4 EEL = 341019.9858 VDWAALS = 240798.2634 EELEC = -2929326.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 31369.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712287.7911 EKtot = 463298.2818 EPtot = -2175586.0729 BOND = 19583.8266 ANGLE = 52051.2147 DIHED = 75566.7927 1-4 NB = 25067.3587 1-4 EEL = 341079.1126 VDWAALS = 240459.4337 EELEC = -2929393.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 31370.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712282.1871 EKtot = 462233.4650 EPtot = -2174515.6521 BOND = 19591.9522 ANGLE = 52256.7600 DIHED = 75752.2323 1-4 NB = 24999.4129 1-4 EEL = 340986.3991 VDWAALS = 240755.6619 EELEC = -2928858.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 31371.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712280.1695 EKtot = 462286.5155 EPtot = -2174566.6850 BOND = 19584.7795 ANGLE = 51994.6505 DIHED = 75730.7737 1-4 NB = 25066.9583 1-4 EEL = 341149.8538 VDWAALS = 239411.1664 EELEC = -2927504.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 31372.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712281.3296 EKtot = 462836.7175 EPtot = -2175118.0471 BOND = 19702.5956 ANGLE = 52044.0509 DIHED = 75886.4910 1-4 NB = 24966.5011 1-4 EEL = 340945.8041 VDWAALS = 240782.5157 EELEC = -2929446.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 31373.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712283.8381 EKtot = 462734.4973 EPtot = -2175018.3355 BOND = 19735.0078 ANGLE = 51855.2272 DIHED = 75691.1566 1-4 NB = 25080.6406 1-4 EEL = 341209.7142 VDWAALS = 240679.1550 EELEC = -2929269.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 31374.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712285.3685 EKtot = 462663.3489 EPtot = -2174948.7174 BOND = 19619.5948 ANGLE = 52033.7400 DIHED = 75721.4687 1-4 NB = 25003.9036 1-4 EEL = 341119.1663 VDWAALS = 239054.0817 EELEC = -2927500.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 31375.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712284.7582 EKtot = 462362.7807 EPtot = -2174647.5389 BOND = 19549.1280 ANGLE = 51929.6537 DIHED = 75739.3761 1-4 NB = 25142.1984 1-4 EEL = 341256.6652 VDWAALS = 238124.3730 EELEC = -2926388.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 31376.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712289.2564 EKtot = 462337.6119 EPtot = -2174626.8683 BOND = 19606.0973 ANGLE = 52029.5522 DIHED = 75684.1246 1-4 NB = 25051.2137 1-4 EEL = 341151.5938 VDWAALS = 239579.5251 EELEC = -2927728.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 31377.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712286.4665 EKtot = 462818.6585 EPtot = -2175105.1250 BOND = 19668.6199 ANGLE = 51826.8992 DIHED = 75778.0710 1-4 NB = 25037.1810 1-4 EEL = 340766.3640 VDWAALS = 240251.1992 EELEC = -2928433.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 31378.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -1712287.6948 EKtot = 461877.3504 EPtot = -2174165.0452 BOND = 19850.0271 ANGLE = 51826.7348 DIHED = 75788.5757 1-4 NB = 25095.3378 1-4 EEL = 341247.7205 VDWAALS = 240048.4392 EELEC = -2928021.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 31379.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712282.7354 EKtot = 462339.4788 EPtot = -2174622.2143 BOND = 19737.7785 ANGLE = 52109.9200 DIHED = 75737.9369 1-4 NB = 25070.4731 1-4 EEL = 341189.7539 VDWAALS = 241053.7967 EELEC = -2929521.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 31380.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712288.9204 EKtot = 462568.1343 EPtot = -2174857.0547 BOND = 19587.6473 ANGLE = 52105.8278 DIHED = 75670.8508 1-4 NB = 25102.6244 1-4 EEL = 340974.8305 VDWAALS = 240631.7413 EELEC = -2928930.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 31381.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -1712294.7398 EKtot = 464410.9933 EPtot = -2176705.7331 BOND = 19663.0615 ANGLE = 51595.0387 DIHED = 75600.7107 1-4 NB = 24972.3656 1-4 EEL = 341194.2388 VDWAALS = 240909.9651 EELEC = -2930641.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 31382.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712293.1322 EKtot = 462713.3172 EPtot = -2175006.4495 BOND = 19470.4909 ANGLE = 51731.4822 DIHED = 75653.7602 1-4 NB = 25095.1216 1-4 EEL = 341301.0457 VDWAALS = 240595.8743 EELEC = -2928854.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 31383.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712288.3931 EKtot = 462810.2109 EPtot = -2175098.6040 BOND = 19569.8897 ANGLE = 52233.9425 DIHED = 75460.4518 1-4 NB = 25021.2701 1-4 EEL = 341154.5768 VDWAALS = 240919.9301 EELEC = -2929458.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 31384.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712291.5444 EKtot = 463013.0389 EPtot = -2175304.5834 BOND = 19499.7813 ANGLE = 52026.7448 DIHED = 75437.3116 1-4 NB = 25171.1355 1-4 EEL = 341294.8560 VDWAALS = 240732.2377 EELEC = -2929466.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 31385.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712288.4357 EKtot = 462730.5555 EPtot = -2175018.9912 BOND = 19507.0115 ANGLE = 52115.0532 DIHED = 75555.4913 1-4 NB = 25029.6990 1-4 EEL = 341072.2739 VDWAALS = 240253.0771 EELEC = -2928551.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 31386.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712285.5444 EKtot = 462356.9487 EPtot = -2174642.4931 BOND = 19678.0981 ANGLE = 52121.4618 DIHED = 75610.8051 1-4 NB = 24998.7711 1-4 EEL = 341248.9592 VDWAALS = 239553.3115 EELEC = -2927853.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 31387.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712283.3153 EKtot = 462264.4049 EPtot = -2174547.7202 BOND = 19575.4921 ANGLE = 52292.0988 DIHED = 75695.0381 1-4 NB = 25037.5324 1-4 EEL = 341207.3464 VDWAALS = 239909.3958 EELEC = -2928264.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 31388.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712285.3138 EKtot = 462535.8349 EPtot = -2174821.1487 BOND = 19530.8959 ANGLE = 52065.1817 DIHED = 75642.1480 1-4 NB = 25106.5306 1-4 EEL = 341212.8583 VDWAALS = 239516.5535 EELEC = -2927895.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 31389.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712292.2210 EKtot = 463203.1793 EPtot = -2175495.4003 BOND = 19548.2053 ANGLE = 51493.0089 DIHED = 75721.4156 1-4 NB = 25133.9808 1-4 EEL = 341336.0713 VDWAALS = 240221.4417 EELEC = -2928949.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 31390.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712286.2628 EKtot = 463004.8932 EPtot = -2175291.1560 BOND = 19564.2307 ANGLE = 51953.2357 DIHED = 75605.4031 1-4 NB = 25012.9164 1-4 EEL = 341170.7932 VDWAALS = 238986.4220 EELEC = -2927584.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 31391.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712286.4398 EKtot = 462345.7691 EPtot = -2174632.2090 BOND = 19376.3051 ANGLE = 51881.7987 DIHED = 75598.6415 1-4 NB = 25107.1380 1-4 EEL = 341422.2113 VDWAALS = 239590.4660 EELEC = -2927608.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 31392.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712290.8192 EKtot = 462593.7106 EPtot = -2174884.5297 BOND = 19314.4248 ANGLE = 51896.4071 DIHED = 75503.6562 1-4 NB = 25199.5281 1-4 EEL = 341352.4887 VDWAALS = 239693.6102 EELEC = -2927844.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 31393.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712286.9130 EKtot = 462446.8458 EPtot = -2174733.7588 BOND = 19494.5416 ANGLE = 51604.1032 DIHED = 75486.2857 1-4 NB = 25081.5238 1-4 EEL = 341313.9593 VDWAALS = 240410.8158 EELEC = -2928124.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 31394.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -1712289.5679 EKtot = 463880.1011 EPtot = -2176169.6690 BOND = 19611.0366 ANGLE = 51830.9212 DIHED = 75591.2123 1-4 NB = 24992.7712 1-4 EEL = 341087.4628 VDWAALS = 238218.8930 EELEC = -2927501.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 31395.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712294.3309 EKtot = 462904.6722 EPtot = -2175199.0031 BOND = 19506.5293 ANGLE = 51719.8921 DIHED = 75647.9809 1-4 NB = 24910.4841 1-4 EEL = 341056.9457 VDWAALS = 239538.1155 EELEC = -2927578.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 31396.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712283.7359 EKtot = 462667.2950 EPtot = -2174951.0309 BOND = 19545.5681 ANGLE = 52126.5124 DIHED = 75605.8056 1-4 NB = 24975.8269 1-4 EEL = 340749.5244 VDWAALS = 239335.0816 EELEC = -2927289.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 31397.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712288.6196 EKtot = 462830.8633 EPtot = -2175119.4829 BOND = 19623.4492 ANGLE = 51869.4428 DIHED = 75622.5707 1-4 NB = 24990.6290 1-4 EEL = 340943.7703 VDWAALS = 238582.3434 EELEC = -2926751.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 31398.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712292.1355 EKtot = 462788.3554 EPtot = -2175080.4909 BOND = 19424.3774 ANGLE = 51758.0238 DIHED = 75524.1573 1-4 NB = 25023.0331 1-4 EEL = 341442.2023 VDWAALS = 238399.1049 EELEC = -2926651.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 31399.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712293.7252 EKtot = 462946.3052 EPtot = -2175240.0304 BOND = 19461.3537 ANGLE = 51987.1708 DIHED = 75651.2521 1-4 NB = 24987.0845 1-4 EEL = 340906.3980 VDWAALS = 240515.8633 EELEC = -2928749.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 31400.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712284.2025 EKtot = 462092.0802 EPtot = -2174376.2827 BOND = 19648.8282 ANGLE = 51773.6356 DIHED = 75788.6404 1-4 NB = 25106.2753 1-4 EEL = 340997.3024 VDWAALS = 238967.0456 EELEC = -2926658.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 31401.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712288.6250 EKtot = 463264.4806 EPtot = -2175553.1056 BOND = 19437.3226 ANGLE = 52165.4925 DIHED = 75497.0291 1-4 NB = 24980.2496 1-4 EEL = 341039.8212 VDWAALS = 240063.3951 EELEC = -2928736.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 31402.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712287.5583 EKtot = 462665.1994 EPtot = -2174952.7577 BOND = 19573.8583 ANGLE = 51721.7317 DIHED = 75566.4020 1-4 NB = 25026.3766 1-4 EEL = 341377.4560 VDWAALS = 240484.3413 EELEC = -2928702.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 31403.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712289.4204 EKtot = 463233.1056 EPtot = -2175522.5260 BOND = 19626.5435 ANGLE = 51995.2992 DIHED = 75601.5003 1-4 NB = 25074.7741 1-4 EEL = 341116.4393 VDWAALS = 240347.2522 EELEC = -2929284.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 31404.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712289.9677 EKtot = 462979.4929 EPtot = -2175269.4606 BOND = 19631.1326 ANGLE = 52087.1687 DIHED = 75840.6688 1-4 NB = 25017.7896 1-4 EEL = 341234.8010 VDWAALS = 239046.0410 EELEC = -2928127.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 31405.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712288.6122 EKtot = 462814.6486 EPtot = -2175103.2608 BOND = 19459.4760 ANGLE = 52060.9640 DIHED = 75763.3019 1-4 NB = 25059.7027 1-4 EEL = 341138.9541 VDWAALS = 239996.9710 EELEC = -2928582.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 31406.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712286.2742 EKtot = 462399.4500 EPtot = -2174685.7242 BOND = 19497.2494 ANGLE = 51790.4343 DIHED = 75733.3702 1-4 NB = 25025.9908 1-4 EEL = 341336.3995 VDWAALS = 239712.1866 EELEC = -2927781.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 31407.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712278.1591 EKtot = 462774.3198 EPtot = -2175052.4789 BOND = 19508.7150 ANGLE = 52035.9969 DIHED = 75652.3873 1-4 NB = 24985.9997 1-4 EEL = 341218.6541 VDWAALS = 241778.0541 EELEC = -2930232.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 31408.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712286.7961 EKtot = 462945.0771 EPtot = -2175231.8731 BOND = 19595.3619 ANGLE = 51884.0545 DIHED = 75725.8016 1-4 NB = 24913.4690 1-4 EEL = 340934.7207 VDWAALS = 239969.8507 EELEC = -2928255.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 31409.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712291.1094 EKtot = 462744.2356 EPtot = -2175035.3450 BOND = 19525.9032 ANGLE = 52166.2437 DIHED = 75712.4919 1-4 NB = 24911.9075 1-4 EEL = 341116.5250 VDWAALS = 239576.9988 EELEC = -2928045.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 31410.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712288.3307 EKtot = 462830.4573 EPtot = -2175118.7880 BOND = 19674.9936 ANGLE = 51817.9894 DIHED = 75659.9163 1-4 NB = 25059.8374 1-4 EEL = 341418.2058 VDWAALS = 240396.2396 EELEC = -2929145.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 31411.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712286.2766 EKtot = 462659.3822 EPtot = -2174945.6588 BOND = 19665.8714 ANGLE = 52189.5587 DIHED = 75624.4630 1-4 NB = 24992.9689 1-4 EEL = 341284.2838 VDWAALS = 241404.2405 EELEC = -2930107.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 31412.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -1712292.0498 EKtot = 463425.7072 EPtot = -2175717.7571 BOND = 19562.6136 ANGLE = 51757.9949 DIHED = 75590.0357 1-4 NB = 25062.6880 1-4 EEL = 341584.4381 VDWAALS = 239785.9720 EELEC = -2929061.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 31413.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712284.9319 EKtot = 462420.5679 EPtot = -2174705.4999 BOND = 19680.6023 ANGLE = 52073.9188 DIHED = 75694.0917 1-4 NB = 25110.1190 1-4 EEL = 341355.1257 VDWAALS = 239295.5181 EELEC = -2927914.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 31414.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712285.9910 EKtot = 462363.8756 EPtot = -2174649.8666 BOND = 19658.2806 ANGLE = 52100.3951 DIHED = 75497.4596 1-4 NB = 25161.4216 1-4 EEL = 341448.5624 VDWAALS = 240401.4500 EELEC = -2928917.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 31415.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712288.9726 EKtot = 462311.0011 EPtot = -2174599.9737 BOND = 19500.9916 ANGLE = 52057.3003 DIHED = 75697.5208 1-4 NB = 24965.9505 1-4 EEL = 341318.5292 VDWAALS = 239619.6983 EELEC = -2927759.9643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 31416.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712288.1307 EKtot = 462447.5500 EPtot = -2174735.6807 BOND = 19577.5290 ANGLE = 51927.1641 DIHED = 75710.0691 1-4 NB = 25101.5220 1-4 EEL = 341030.5956 VDWAALS = 240662.3692 EELEC = -2928744.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 31417.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712290.1764 EKtot = 463060.3324 EPtot = -2175350.5088 BOND = 19522.0304 ANGLE = 51924.6367 DIHED = 75591.7357 1-4 NB = 25029.8132 1-4 EEL = 341137.9159 VDWAALS = 239265.2319 EELEC = -2927821.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 31418.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712284.7404 EKtot = 462930.7122 EPtot = -2175215.4525 BOND = 19303.2522 ANGLE = 52112.4776 DIHED = 75580.8675 1-4 NB = 25103.3685 1-4 EEL = 341221.3398 VDWAALS = 240777.1201 EELEC = -2929313.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 31419.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712290.3864 EKtot = 462748.6561 EPtot = -2175039.0424 BOND = 19763.2394 ANGLE = 51865.9556 DIHED = 75704.5996 1-4 NB = 24991.7359 1-4 EEL = 340991.0096 VDWAALS = 239262.7697 EELEC = -2927618.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 31420.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712289.0043 EKtot = 462936.7280 EPtot = -2175225.7323 BOND = 19468.5651 ANGLE = 51999.9540 DIHED = 75599.3856 1-4 NB = 25034.5186 1-4 EEL = 340981.0043 VDWAALS = 239689.2193 EELEC = -2927998.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 31421.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712288.2233 EKtot = 462836.7779 EPtot = -2175125.0012 BOND = 19613.3784 ANGLE = 52076.9268 DIHED = 75618.7007 1-4 NB = 25024.9107 1-4 EEL = 341001.8178 VDWAALS = 240051.7461 EELEC = -2928512.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 31422.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712290.1856 EKtot = 462475.3107 EPtot = -2174765.4963 BOND = 19648.7747 ANGLE = 51853.5810 DIHED = 75639.7351 1-4 NB = 25067.4997 1-4 EEL = 341255.3091 VDWAALS = 240298.9213 EELEC = -2928529.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 31423.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -1712292.1582 EKtot = 463448.1751 EPtot = -2175740.3333 BOND = 19377.4169 ANGLE = 51721.0996 DIHED = 75691.1209 1-4 NB = 25094.0501 1-4 EEL = 341080.0393 VDWAALS = 240750.1594 EELEC = -2929454.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 31424.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712287.8841 EKtot = 462458.0573 EPtot = -2174745.9414 BOND = 19490.2643 ANGLE = 52050.9523 DIHED = 75540.7092 1-4 NB = 25005.6084 1-4 EEL = 341154.5256 VDWAALS = 240257.8877 EELEC = -2928245.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 31425.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712287.1837 EKtot = 463057.2427 EPtot = -2175344.4264 BOND = 19564.9831 ANGLE = 51781.7062 DIHED = 75575.0673 1-4 NB = 25106.2155 1-4 EEL = 341052.3098 VDWAALS = 239853.3298 EELEC = -2928278.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 31426.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -1712287.0006 EKtot = 463727.1301 EPtot = -2176014.1307 BOND = 19677.1250 ANGLE = 51693.2703 DIHED = 75677.0885 1-4 NB = 25068.1232 1-4 EEL = 341283.5029 VDWAALS = 239831.5876 EELEC = -2929244.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 31427.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712289.0073 EKtot = 463079.2640 EPtot = -2175368.2713 BOND = 19607.9225 ANGLE = 51608.5838 DIHED = 75494.6529 1-4 NB = 25166.2746 1-4 EEL = 341199.6102 VDWAALS = 238371.5585 EELEC = -2926816.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 31428.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712285.9760 EKtot = 462089.4069 EPtot = -2174375.3829 BOND = 19636.7598 ANGLE = 51763.4371 DIHED = 75492.4380 1-4 NB = 25114.2348 1-4 EEL = 341309.3519 VDWAALS = 239390.5487 EELEC = -2927082.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 31429.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712283.8947 EKtot = 462892.3167 EPtot = -2175176.2114 BOND = 19748.5144 ANGLE = 51924.8299 DIHED = 75585.7575 1-4 NB = 24961.5413 1-4 EEL = 340861.8772 VDWAALS = 239448.5034 EELEC = -2927707.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 31430.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712289.5832 EKtot = 462933.9110 EPtot = -2175223.4943 BOND = 19435.6965 ANGLE = 51941.3208 DIHED = 75484.2413 1-4 NB = 25071.9560 1-4 EEL = 341401.8022 VDWAALS = 239486.7874 EELEC = -2928045.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 31431.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712286.0289 EKtot = 461962.9047 EPtot = -2174248.9335 BOND = 19420.4049 ANGLE = 51827.6287 DIHED = 75640.0663 1-4 NB = 25202.1222 1-4 EEL = 341310.3768 VDWAALS = 239826.7093 EELEC = -2927476.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 31432.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712286.2510 EKtot = 462804.3014 EPtot = -2175090.5525 BOND = 19680.6689 ANGLE = 51941.3521 DIHED = 75521.2722 1-4 NB = 24983.4084 1-4 EEL = 341053.4368 VDWAALS = 239496.8351 EELEC = -2927767.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 31433.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712289.3988 EKtot = 462603.5651 EPtot = -2174892.9639 BOND = 19636.5044 ANGLE = 51960.2308 DIHED = 75563.9314 1-4 NB = 24969.8192 1-4 EEL = 341413.4534 VDWAALS = 240650.1305 EELEC = -2929087.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 31434.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712287.0186 EKtot = 463202.6294 EPtot = -2175489.6480 BOND = 19575.6772 ANGLE = 51984.0505 DIHED = 75781.6828 1-4 NB = 25022.6653 1-4 EEL = 341394.3467 VDWAALS = 240013.7255 EELEC = -2929261.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 31435.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712286.1919 EKtot = 462361.4590 EPtot = -2174647.6509 BOND = 19409.0343 ANGLE = 52045.9900 DIHED = 75704.2402 1-4 NB = 25053.5645 1-4 EEL = 341489.5890 VDWAALS = 239558.9418 EELEC = -2927909.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 31436.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712288.9838 EKtot = 462830.2224 EPtot = -2175119.2062 BOND = 19549.7687 ANGLE = 52124.2583 DIHED = 75553.4924 1-4 NB = 24961.7450 1-4 EEL = 341360.8367 VDWAALS = 239024.9111 EELEC = -2927694.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 31437.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712287.4046 EKtot = 462040.1509 EPtot = -2174327.5554 BOND = 19572.2827 ANGLE = 52150.1986 DIHED = 75628.4258 1-4 NB = 25092.1039 1-4 EEL = 341254.2317 VDWAALS = 238790.9107 EELEC = -2926815.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 31438.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712288.5424 EKtot = 462778.6884 EPtot = -2175067.2307 BOND = 19657.6773 ANGLE = 51889.6025 DIHED = 75563.1240 1-4 NB = 24974.2803 1-4 EEL = 341028.0923 VDWAALS = 239589.6250 EELEC = -2927769.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 31439.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712289.2117 EKtot = 462626.5608 EPtot = -2174915.7725 BOND = 19448.6462 ANGLE = 51532.8944 DIHED = 75639.1710 1-4 NB = 25084.6054 1-4 EEL = 341366.3229 VDWAALS = 239893.6691 EELEC = -2927881.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 31440.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712286.5386 EKtot = 462770.9588 EPtot = -2175057.4974 BOND = 19517.1020 ANGLE = 51533.2535 DIHED = 75727.9215 1-4 NB = 25132.1806 1-4 EEL = 341472.9939 VDWAALS = 238253.8565 EELEC = -2926694.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 31441.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712289.7086 EKtot = 462905.3925 EPtot = -2175195.1011 BOND = 19512.8600 ANGLE = 51821.6031 DIHED = 75641.2130 1-4 NB = 25063.5283 1-4 EEL = 341354.2371 VDWAALS = 239213.5090 EELEC = -2927802.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 31442.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712286.6632 EKtot = 462271.2776 EPtot = -2174557.9408 BOND = 19517.8641 ANGLE = 52070.0192 DIHED = 75688.0465 1-4 NB = 25053.0893 1-4 EEL = 341424.1767 VDWAALS = 239565.7122 EELEC = -2927876.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 31443.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712286.8272 EKtot = 462906.6982 EPtot = -2175193.5254 BOND = 19420.8026 ANGLE = 52150.5635 DIHED = 75598.8343 1-4 NB = 25071.6436 1-4 EEL = 340945.9883 VDWAALS = 238696.6816 EELEC = -2927078.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 31444.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712286.4835 EKtot = 462785.8744 EPtot = -2175072.3580 BOND = 19609.5226 ANGLE = 51993.2882 DIHED = 75652.3948 1-4 NB = 24997.9373 1-4 EEL = 341264.8265 VDWAALS = 239763.5248 EELEC = -2928353.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 31445.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712291.5133 EKtot = 462906.0792 EPtot = -2175197.5925 BOND = 19523.7903 ANGLE = 51852.2025 DIHED = 75610.2547 1-4 NB = 25102.5280 1-4 EEL = 341407.4703 VDWAALS = 239500.3667 EELEC = -2928194.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 31446.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712290.9938 EKtot = 462722.1280 EPtot = -2175013.1218 BOND = 19713.3402 ANGLE = 51926.4135 DIHED = 75681.0718 1-4 NB = 24995.1761 1-4 EEL = 341302.1519 VDWAALS = 239675.5011 EELEC = -2928306.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 31447.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712293.5952 EKtot = 462898.6696 EPtot = -2175192.2648 BOND = 19663.7057 ANGLE = 51688.4592 DIHED = 75944.2049 1-4 NB = 25019.8345 1-4 EEL = 340866.6688 VDWAALS = 238348.1692 EELEC = -2926723.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 31448.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -1712288.3386 EKtot = 463438.2801 EPtot = -2175726.6188 BOND = 19591.1589 ANGLE = 51738.7583 DIHED = 75674.0109 1-4 NB = 25217.6413 1-4 EEL = 341608.3062 VDWAALS = 240567.8009 EELEC = -2930124.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 31449.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -1712295.7737 EKtot = 463531.5570 EPtot = -2175827.3307 BOND = 19626.0797 ANGLE = 51955.1139 DIHED = 75676.9834 1-4 NB = 25058.3848 1-4 EEL = 341037.7139 VDWAALS = 240405.7403 EELEC = -2929587.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 31450.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -1712289.5435 EKtot = 461501.8914 EPtot = -2173791.4350 BOND = 19549.9873 ANGLE = 52162.0007 DIHED = 75817.2429 1-4 NB = 25042.3563 1-4 EEL = 341384.5861 VDWAALS = 239120.6156 EELEC = -2926868.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 31451.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712291.4846 EKtot = 462681.3872 EPtot = -2174972.8718 BOND = 19592.6943 ANGLE = 51817.6724 DIHED = 75788.1042 1-4 NB = 25107.2613 1-4 EEL = 341269.7258 VDWAALS = 239242.1395 EELEC = -2927790.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 31452.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712291.0824 EKtot = 463212.0329 EPtot = -2175503.1153 BOND = 19565.4256 ANGLE = 52047.9759 DIHED = 75598.5854 1-4 NB = 25057.9103 1-4 EEL = 341387.9844 VDWAALS = 238531.6007 EELEC = -2927692.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 31453.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712291.2562 EKtot = 462344.4023 EPtot = -2174635.6585 BOND = 19452.7631 ANGLE = 51582.4611 DIHED = 75599.5779 1-4 NB = 25179.8174 1-4 EEL = 341802.1737 VDWAALS = 239891.3385 EELEC = -2928143.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 31454.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712292.2114 EKtot = 463268.4992 EPtot = -2175560.7105 BOND = 19287.1518 ANGLE = 51895.8364 DIHED = 75542.0817 1-4 NB = 25084.8227 1-4 EEL = 341283.8225 VDWAALS = 239257.3205 EELEC = -2927911.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 31455.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712285.8818 EKtot = 463278.7605 EPtot = -2175564.6423 BOND = 19487.7194 ANGLE = 51760.4007 DIHED = 75523.9092 1-4 NB = 25131.9796 1-4 EEL = 341570.6126 VDWAALS = 239787.7233 EELEC = -2928826.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 31456.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712289.4146 EKtot = 463147.0738 EPtot = -2175436.4884 BOND = 19507.7287 ANGLE = 52121.0994 DIHED = 75552.6842 1-4 NB = 25000.9207 1-4 EEL = 341189.7703 VDWAALS = 239812.0434 EELEC = -2928620.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 31457.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712280.1819 EKtot = 462463.0698 EPtot = -2174743.2517 BOND = 19538.3140 ANGLE = 51935.6683 DIHED = 75543.3744 1-4 NB = 24975.5962 1-4 EEL = 341033.0029 VDWAALS = 240274.7582 EELEC = -2928043.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 31458.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712285.5419 EKtot = 463021.6054 EPtot = -2175307.1473 BOND = 19569.7384 ANGLE = 51889.1202 DIHED = 75566.7100 1-4 NB = 24918.7791 1-4 EEL = 341010.2810 VDWAALS = 239789.5642 EELEC = -2928051.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 31459.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712288.0003 EKtot = 462933.7562 EPtot = -2175221.7565 BOND = 19695.3250 ANGLE = 51951.0255 DIHED = 75633.5589 1-4 NB = 24929.6958 1-4 EEL = 341288.3367 VDWAALS = 240108.6491 EELEC = -2928828.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 31460.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712283.8661 EKtot = 463129.2283 EPtot = -2175413.0944 BOND = 19375.9342 ANGLE = 52254.0483 DIHED = 75444.1776 1-4 NB = 24980.8050 1-4 EEL = 341405.4236 VDWAALS = 240135.0714 EELEC = -2929008.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 31461.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712289.6628 EKtot = 462320.7272 EPtot = -2174610.3900 BOND = 19594.4178 ANGLE = 51954.2164 DIHED = 75618.1232 1-4 NB = 25059.2460 1-4 EEL = 341392.9683 VDWAALS = 239870.9855 EELEC = -2928100.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 31462.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712288.2642 EKtot = 462649.5915 EPtot = -2174937.8557 BOND = 19599.8179 ANGLE = 51803.4722 DIHED = 75684.1337 1-4 NB = 25010.8660 1-4 EEL = 341435.5322 VDWAALS = 239242.8705 EELEC = -2927714.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 31463.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712287.8690 EKtot = 462439.9218 EPtot = -2174727.7908 BOND = 19595.8922 ANGLE = 51598.0730 DIHED = 75673.5748 1-4 NB = 25161.4161 1-4 EEL = 341297.8028 VDWAALS = 239999.7810 EELEC = -2928054.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 31464.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712287.6720 EKtot = 462323.8032 EPtot = -2174611.4751 BOND = 19589.1959 ANGLE = 52017.7720 DIHED = 75589.2765 1-4 NB = 25055.4657 1-4 EEL = 341342.2927 VDWAALS = 240169.5132 EELEC = -2928374.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 31465.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712283.9870 EKtot = 462921.9570 EPtot = -2175205.9439 BOND = 19501.5469 ANGLE = 52231.4554 DIHED = 75643.5342 1-4 NB = 24947.6364 1-4 EEL = 341118.0323 VDWAALS = 240279.0767 EELEC = -2928927.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 31466.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712287.3949 EKtot = 462466.8441 EPtot = -2174754.2390 BOND = 19496.4418 ANGLE = 52101.7895 DIHED = 75957.7993 1-4 NB = 25057.6352 1-4 EEL = 341501.2847 VDWAALS = 240325.9288 EELEC = -2929195.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 31467.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712288.6537 EKtot = 463041.3838 EPtot = -2175330.0375 BOND = 19620.5493 ANGLE = 52091.7729 DIHED = 75492.9580 1-4 NB = 25056.5464 1-4 EEL = 341169.5862 VDWAALS = 239083.6778 EELEC = -2927845.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 31468.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712287.6483 EKtot = 462762.8994 EPtot = -2175050.5477 BOND = 19598.3923 ANGLE = 52316.9395 DIHED = 75609.5377 1-4 NB = 25010.7311 1-4 EEL = 341304.3274 VDWAALS = 239606.5230 EELEC = -2928496.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 31469.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712292.6629 EKtot = 462823.6051 EPtot = -2175116.2680 BOND = 19544.9300 ANGLE = 52189.8284 DIHED = 75727.7196 1-4 NB = 24985.6189 1-4 EEL = 341296.5861 VDWAALS = 239467.2813 EELEC = -2928328.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 31470.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712291.3015 EKtot = 462590.8730 EPtot = -2174882.1745 BOND = 19631.3894 ANGLE = 51827.1182 DIHED = 75654.9457 1-4 NB = 24999.4501 1-4 EEL = 341173.3804 VDWAALS = 240535.8792 EELEC = -2928704.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 31471.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712287.4007 EKtot = 462545.1357 EPtot = -2174832.5364 BOND = 19652.3705 ANGLE = 51932.2266 DIHED = 75620.9926 1-4 NB = 24989.7807 1-4 EEL = 341000.4578 VDWAALS = 239728.8493 EELEC = -2927757.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 31472.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712291.4175 EKtot = 462694.5436 EPtot = -2174985.9611 BOND = 19482.8881 ANGLE = 52040.9348 DIHED = 75645.9577 1-4 NB = 25049.1916 1-4 EEL = 341306.6628 VDWAALS = 240371.3374 EELEC = -2928882.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 31473.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712281.7005 EKtot = 461989.6439 EPtot = -2174271.3444 BOND = 19708.0483 ANGLE = 52049.3676 DIHED = 75594.4571 1-4 NB = 25036.2330 1-4 EEL = 341198.4459 VDWAALS = 239390.5488 EELEC = -2927248.4451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 31474.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712287.8534 EKtot = 462657.1923 EPtot = -2174945.0456 BOND = 19564.3814 ANGLE = 52163.9280 DIHED = 75606.9073 1-4 NB = 25147.5198 1-4 EEL = 341472.8482 VDWAALS = 240225.1543 EELEC = -2929125.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 31475.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712288.7999 EKtot = 463187.6760 EPtot = -2175476.4758 BOND = 19627.9969 ANGLE = 51541.2415 DIHED = 75712.7980 1-4 NB = 24995.1448 1-4 EEL = 341529.6826 VDWAALS = 239306.7588 EELEC = -2928190.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 31476.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712283.2417 EKtot = 462838.6919 EPtot = -2175121.9335 BOND = 19454.3896 ANGLE = 52126.1093 DIHED = 75718.0760 1-4 NB = 25065.8540 1-4 EEL = 341473.6243 VDWAALS = 239896.0396 EELEC = -2928856.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 31477.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712291.8631 EKtot = 462831.7494 EPtot = -2175123.6125 BOND = 19820.9169 ANGLE = 51743.9953 DIHED = 75681.6968 1-4 NB = 25007.9039 1-4 EEL = 341316.5087 VDWAALS = 240151.8141 EELEC = -2928846.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 31478.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712287.2309 EKtot = 462876.2606 EPtot = -2175163.4915 BOND = 19688.8359 ANGLE = 52025.2661 DIHED = 75720.5833 1-4 NB = 24986.1404 1-4 EEL = 341032.9638 VDWAALS = 240131.0988 EELEC = -2928748.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 31479.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712285.4906 EKtot = 462423.5305 EPtot = -2174709.0211 BOND = 19643.1494 ANGLE = 52316.4508 DIHED = 75552.9398 1-4 NB = 25081.0282 1-4 EEL = 341296.5312 VDWAALS = 239598.6994 EELEC = -2928197.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 31480.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712282.4689 EKtot = 462017.9830 EPtot = -2174300.4519 BOND = 19455.1532 ANGLE = 51868.5374 DIHED = 75557.7341 1-4 NB = 25001.8765 1-4 EEL = 341141.1891 VDWAALS = 238738.4261 EELEC = -2926063.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 31481.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -1712282.4174 EKtot = 461690.3452 EPtot = -2173972.7626 BOND = 19593.7687 ANGLE = 52012.1754 DIHED = 75556.0948 1-4 NB = 25055.9124 1-4 EEL = 341508.8403 VDWAALS = 238668.2519 EELEC = -2926367.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 31482.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712289.4836 EKtot = 462704.6638 EPtot = -2174994.1474 BOND = 19577.2576 ANGLE = 51889.9100 DIHED = 75680.5840 1-4 NB = 25006.3083 1-4 EEL = 341121.1659 VDWAALS = 239207.2600 EELEC = -2927476.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 31483.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712288.4624 EKtot = 462252.2610 EPtot = -2174540.7234 BOND = 19526.4938 ANGLE = 51951.5008 DIHED = 75858.9313 1-4 NB = 25133.0479 1-4 EEL = 341498.3282 VDWAALS = 240108.0681 EELEC = -2928617.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 31484.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712289.0077 EKtot = 462335.3400 EPtot = -2174624.3477 BOND = 19721.2080 ANGLE = 51957.2070 DIHED = 75563.1596 1-4 NB = 24932.1400 1-4 EEL = 341337.6891 VDWAALS = 239837.8432 EELEC = -2927973.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 31485.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712290.0517 EKtot = 462365.7813 EPtot = -2174655.8330 BOND = 19517.8263 ANGLE = 52016.2938 DIHED = 75617.5246 1-4 NB = 25121.8952 1-4 EEL = 341321.2751 VDWAALS = 240511.3815 EELEC = -2928762.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 31486.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712291.4092 EKtot = 462753.4853 EPtot = -2175044.8945 BOND = 19388.4618 ANGLE = 51821.6029 DIHED = 75698.4519 1-4 NB = 25170.1343 1-4 EEL = 341282.4725 VDWAALS = 241168.0076 EELEC = -2929574.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 31487.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712290.9494 EKtot = 462883.4374 EPtot = -2175174.3868 BOND = 19637.1575 ANGLE = 52222.3964 DIHED = 75500.2322 1-4 NB = 24987.9293 1-4 EEL = 341113.2849 VDWAALS = 240387.6288 EELEC = -2929023.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 31488.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712291.7659 EKtot = 463079.7964 EPtot = -2175371.5622 BOND = 19791.6909 ANGLE = 51922.0673 DIHED = 75644.9471 1-4 NB = 25048.4744 1-4 EEL = 341113.2227 VDWAALS = 239117.9409 EELEC = -2928009.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 31489.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712290.5338 EKtot = 462651.2705 EPtot = -2174941.8042 BOND = 19693.8285 ANGLE = 51853.5447 DIHED = 75578.4894 1-4 NB = 24982.5654 1-4 EEL = 341236.8794 VDWAALS = 240021.6953 EELEC = -2928308.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 31490.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712292.4227 EKtot = 462937.5700 EPtot = -2175229.9927 BOND = 19607.0129 ANGLE = 51734.4902 DIHED = 75579.1411 1-4 NB = 25167.2393 1-4 EEL = 341585.4807 VDWAALS = 239670.6716 EELEC = -2928574.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 31491.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712287.9515 EKtot = 462438.6136 EPtot = -2174726.5651 BOND = 19751.7043 ANGLE = 51820.8243 DIHED = 75694.5977 1-4 NB = 25071.7593 1-4 EEL = 341417.7494 VDWAALS = 238617.3733 EELEC = -2927100.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 31492.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712289.3338 EKtot = 463258.2979 EPtot = -2175547.6318 BOND = 19777.6004 ANGLE = 51927.2887 DIHED = 75713.6837 1-4 NB = 25043.5065 1-4 EEL = 341396.2027 VDWAALS = 240341.3803 EELEC = -2929747.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 31493.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712287.3951 EKtot = 462656.4884 EPtot = -2174943.8835 BOND = 19444.7425 ANGLE = 52057.5613 DIHED = 75722.5971 1-4 NB = 25014.7311 1-4 EEL = 341434.9071 VDWAALS = 239270.8333 EELEC = -2927889.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 31494.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712289.9480 EKtot = 463118.5393 EPtot = -2175408.4873 BOND = 19445.6108 ANGLE = 52135.4914 DIHED = 75583.8037 1-4 NB = 25049.9297 1-4 EEL = 341182.8304 VDWAALS = 239356.2594 EELEC = -2928162.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 31495.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712282.5019 EKtot = 462899.9202 EPtot = -2175182.4221 BOND = 19398.4372 ANGLE = 51879.7287 DIHED = 75700.0640 1-4 NB = 25099.9711 1-4 EEL = 341326.0573 VDWAALS = 240121.1571 EELEC = -2928707.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 31496.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -1712290.3947 EKtot = 463475.3805 EPtot = -2175765.7752 BOND = 19584.7619 ANGLE = 51678.2217 DIHED = 75445.9313 1-4 NB = 24985.8531 1-4 EEL = 341388.1641 VDWAALS = 240343.4653 EELEC = -2929192.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 31497.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712284.4890 EKtot = 462203.1021 EPtot = -2174487.5910 BOND = 19579.8026 ANGLE = 51937.3668 DIHED = 75594.1167 1-4 NB = 25044.6813 1-4 EEL = 341086.2541 VDWAALS = 239921.1084 EELEC = -2927650.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 31498.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712286.4206 EKtot = 462929.1847 EPtot = -2175215.6053 BOND = 19635.0116 ANGLE = 51580.7592 DIHED = 75631.4593 1-4 NB = 25041.5679 1-4 EEL = 341200.9635 VDWAALS = 240569.8988 EELEC = -2928875.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 31499.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712287.4259 EKtot = 463235.1297 EPtot = -2175522.5556 BOND = 19546.2194 ANGLE = 52158.6943 DIHED = 75683.3386 1-4 NB = 24975.4061 1-4 EEL = 341108.1824 VDWAALS = 239551.4247 EELEC = -2928545.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 31500.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712283.6528 EKtot = 462615.0117 EPtot = -2174898.6644 BOND = 19712.5971 ANGLE = 52057.7742 DIHED = 75637.4732 1-4 NB = 24918.6564 1-4 EEL = 341231.6910 VDWAALS = 239223.7545 EELEC = -2927680.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 31501.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712283.3368 EKtot = 462561.8410 EPtot = -2174845.1778 BOND = 19647.6319 ANGLE = 51690.4174 DIHED = 75602.2411 1-4 NB = 25083.1457 1-4 EEL = 341266.6443 VDWAALS = 238409.9706 EELEC = -2926545.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 31502.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712289.1942 EKtot = 463098.2702 EPtot = -2175387.4644 BOND = 19683.8661 ANGLE = 51914.9162 DIHED = 75566.3679 1-4 NB = 24969.9767 1-4 EEL = 341057.1661 VDWAALS = 240396.9853 EELEC = -2928976.7428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 31503.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -1712292.3525 EKtot = 463950.3418 EPtot = -2176242.6943 BOND = 19576.2784 ANGLE = 51834.9535 DIHED = 75695.5547 1-4 NB = 25022.8448 1-4 EEL = 341149.4833 VDWAALS = 240196.8453 EELEC = -2929718.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 31504.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712286.1653 EKtot = 462492.3892 EPtot = -2174778.5545 BOND = 19545.6580 ANGLE = 52010.5438 DIHED = 75570.0973 1-4 NB = 25037.1091 1-4 EEL = 341183.4352 VDWAALS = 239113.7426 EELEC = -2927239.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 31505.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712285.6898 EKtot = 462875.6787 EPtot = -2175161.3685 BOND = 19637.1445 ANGLE = 51889.0008 DIHED = 75613.6902 1-4 NB = 24948.8821 1-4 EEL = 341366.3413 VDWAALS = 239736.5209 EELEC = -2928352.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 31506.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712283.9130 EKtot = 463214.6630 EPtot = -2175498.5760 BOND = 19522.0521 ANGLE = 52185.0314 DIHED = 75583.9101 1-4 NB = 25111.5909 1-4 EEL = 341171.7128 VDWAALS = 240343.5332 EELEC = -2929416.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 31507.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712283.1191 EKtot = 463044.6581 EPtot = -2175327.7772 BOND = 19721.9395 ANGLE = 51911.8604 DIHED = 75547.3008 1-4 NB = 25071.7098 1-4 EEL = 341134.3539 VDWAALS = 239870.7742 EELEC = -2928585.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 31508.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712284.8285 EKtot = 462215.3793 EPtot = -2174500.2078 BOND = 19392.1426 ANGLE = 52048.5611 DIHED = 75626.2937 1-4 NB = 25002.2804 1-4 EEL = 341234.1572 VDWAALS = 239185.7706 EELEC = -2926989.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 31509.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -1712290.6292 EKtot = 461645.1956 EPtot = -2173935.8248 BOND = 19701.7280 ANGLE = 51724.6025 DIHED = 75687.7141 1-4 NB = 24971.5362 1-4 EEL = 341473.4321 VDWAALS = 240020.0089 EELEC = -2927514.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 31510.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712289.2379 EKtot = 462626.6307 EPtot = -2174915.8686 BOND = 19487.9086 ANGLE = 52049.9160 DIHED = 75523.5967 1-4 NB = 25087.3257 1-4 EEL = 341354.2474 VDWAALS = 240091.5334 EELEC = -2928510.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 31511.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712289.9421 EKtot = 462998.7410 EPtot = -2175288.6831 BOND = 19602.2055 ANGLE = 52011.5541 DIHED = 75515.9074 1-4 NB = 25049.7124 1-4 EEL = 341120.6176 VDWAALS = 238978.4400 EELEC = -2927567.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 31512.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -1712290.2005 EKtot = 463408.1396 EPtot = -2175698.3402 BOND = 19490.1257 ANGLE = 51927.7125 DIHED = 75568.2116 1-4 NB = 25079.4001 1-4 EEL = 341559.8365 VDWAALS = 239745.8907 EELEC = -2929069.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 31513.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712283.9469 EKtot = 462189.9981 EPtot = -2174473.9449 BOND = 19523.7681 ANGLE = 51917.6542 DIHED = 75671.7073 1-4 NB = 25093.0523 1-4 EEL = 341311.5665 VDWAALS = 239154.8767 EELEC = -2927146.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 31514.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712285.1989 EKtot = 463203.0988 EPtot = -2175488.2977 BOND = 19577.8444 ANGLE = 52192.8138 DIHED = 75627.4363 1-4 NB = 24972.7689 1-4 EEL = 341153.7504 VDWAALS = 241296.4208 EELEC = -2930309.3323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 31515.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -1712286.4460 EKtot = 463585.8578 EPtot = -2175872.3037 BOND = 19680.1434 ANGLE = 51679.6115 DIHED = 75619.3161 1-4 NB = 25101.0492 1-4 EEL = 341085.9599 VDWAALS = 239030.0937 EELEC = -2928068.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 31516.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712285.2908 EKtot = 463055.3856 EPtot = -2175340.6763 BOND = 19495.1858 ANGLE = 52133.8720 DIHED = 75588.5994 1-4 NB = 25133.1104 1-4 EEL = 341534.5336 VDWAALS = 240094.5831 EELEC = -2929320.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 31517.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712293.1179 EKtot = 463301.2958 EPtot = -2175594.4137 BOND = 19669.7134 ANGLE = 52151.7308 DIHED = 75776.6087 1-4 NB = 24907.4324 1-4 EEL = 341035.8793 VDWAALS = 240444.9445 EELEC = -2929580.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 31518.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712289.2985 EKtot = 462473.9453 EPtot = -2174763.2438 BOND = 19363.2616 ANGLE = 51895.5020 DIHED = 75831.4235 1-4 NB = 25162.9068 1-4 EEL = 341536.1568 VDWAALS = 238227.0708 EELEC = -2926779.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 31519.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712283.7417 EKtot = 462414.3148 EPtot = -2174698.0565 BOND = 19508.2869 ANGLE = 52270.2630 DIHED = 75614.5095 1-4 NB = 25042.7181 1-4 EEL = 341269.1827 VDWAALS = 238993.1499 EELEC = -2927396.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 31520.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712284.9228 EKtot = 462842.8713 EPtot = -2175127.7941 BOND = 19485.7611 ANGLE = 52029.2436 DIHED = 75582.0819 1-4 NB = 25005.5884 1-4 EEL = 341424.3157 VDWAALS = 241154.6731 EELEC = -2929809.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 31521.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712286.9152 EKtot = 462855.5891 EPtot = -2175142.5043 BOND = 19661.5506 ANGLE = 52039.1914 DIHED = 75744.0688 1-4 NB = 25080.6892 1-4 EEL = 341308.5537 VDWAALS = 240139.5912 EELEC = -2929116.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 31522.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712286.4351 EKtot = 462592.1111 EPtot = -2174878.5462 BOND = 19728.9767 ANGLE = 52235.9742 DIHED = 75538.4687 1-4 NB = 25039.1718 1-4 EEL = 341571.0386 VDWAALS = 239907.2999 EELEC = -2928899.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 31523.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712287.8358 EKtot = 462843.1557 EPtot = -2175130.9915 BOND = 19555.4468 ANGLE = 52027.9625 DIHED = 75624.7900 1-4 NB = 25067.9226 1-4 EEL = 341415.9694 VDWAALS = 239354.2381 EELEC = -2928177.3209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 31524.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712293.6647 EKtot = 463163.9486 EPtot = -2175457.6133 BOND = 19482.6542 ANGLE = 51893.4925 DIHED = 75579.3070 1-4 NB = 25139.2344 1-4 EEL = 341279.4940 VDWAALS = 238683.7091 EELEC = -2927515.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 31525.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712292.0792 EKtot = 462827.6893 EPtot = -2175119.7685 BOND = 19810.6863 ANGLE = 52040.0298 DIHED = 75593.3923 1-4 NB = 24985.6843 1-4 EEL = 341268.2665 VDWAALS = 239802.0619 EELEC = -2928619.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 31526.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -1712291.0597 EKtot = 463706.2404 EPtot = -2175997.3001 BOND = 19496.6981 ANGLE = 52235.6689 DIHED = 75648.7121 1-4 NB = 24976.7528 1-4 EEL = 341454.0000 VDWAALS = 239818.7379 EELEC = -2929627.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 31527.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712286.4279 EKtot = 462833.7947 EPtot = -2175120.2226 BOND = 19431.1070 ANGLE = 52086.0639 DIHED = 75827.6498 1-4 NB = 24944.3494 1-4 EEL = 341176.7315 VDWAALS = 239913.1142 EELEC = -2928499.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 31528.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712288.5824 EKtot = 463079.0592 EPtot = -2175367.6416 BOND = 19616.7904 ANGLE = 52037.5945 DIHED = 75623.5953 1-4 NB = 24972.4678 1-4 EEL = 341299.3307 VDWAALS = 240344.6944 EELEC = -2929262.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 31529.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712281.5315 EKtot = 462322.0186 EPtot = -2174603.5501 BOND = 19614.9916 ANGLE = 51997.0383 DIHED = 75818.2932 1-4 NB = 24983.7373 1-4 EEL = 341302.1258 VDWAALS = 238884.2168 EELEC = -2927203.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 31530.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712287.0238 EKtot = 463120.1233 EPtot = -2175407.1471 BOND = 19514.0782 ANGLE = 51856.2539 DIHED = 75566.7589 1-4 NB = 25045.2805 1-4 EEL = 341346.4867 VDWAALS = 240582.9683 EELEC = -2929318.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 31531.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712283.5437 EKtot = 462290.9982 EPtot = -2174574.5418 BOND = 19510.4605 ANGLE = 52044.4107 DIHED = 75640.9421 1-4 NB = 25101.7055 1-4 EEL = 341338.9722 VDWAALS = 241090.6761 EELEC = -2929301.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 31532.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712281.7245 EKtot = 462364.8502 EPtot = -2174646.5747 BOND = 19819.5744 ANGLE = 52344.9807 DIHED = 75718.2073 1-4 NB = 24991.2344 1-4 EEL = 341099.4322 VDWAALS = 238987.2406 EELEC = -2927607.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 31533.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712292.0563 EKtot = 463182.2878 EPtot = -2175474.3440 BOND = 19659.6957 ANGLE = 51768.7463 DIHED = 75760.9728 1-4 NB = 25107.7298 1-4 EEL = 341309.3224 VDWAALS = 239272.3532 EELEC = -2928353.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 31534.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712286.5542 EKtot = 462444.9664 EPtot = -2174731.5205 BOND = 19365.9441 ANGLE = 52132.0262 DIHED = 75738.6995 1-4 NB = 25144.2415 1-4 EEL = 341406.7487 VDWAALS = 240233.6970 EELEC = -2928752.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 31535.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712285.3722 EKtot = 463129.8499 EPtot = -2175415.2221 BOND = 19557.5599 ANGLE = 52035.6525 DIHED = 75665.4316 1-4 NB = 25189.0813 1-4 EEL = 341325.1757 VDWAALS = 239590.3723 EELEC = -2928778.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 31536.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712284.3148 EKtot = 463376.2623 EPtot = -2175660.5771 BOND = 19647.5217 ANGLE = 51913.0054 DIHED = 75702.6928 1-4 NB = 25174.1800 1-4 EEL = 341416.0444 VDWAALS = 240140.2720 EELEC = -2929654.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 31537.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712278.5077 EKtot = 462497.4240 EPtot = -2174775.9316 BOND = 19671.7038 ANGLE = 51951.3591 DIHED = 75751.0711 1-4 NB = 25077.2268 1-4 EEL = 341063.3348 VDWAALS = 238982.2075 EELEC = -2927272.8348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 31538.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712283.4569 EKtot = 462998.3849 EPtot = -2175281.8418 BOND = 19504.4841 ANGLE = 51898.8997 DIHED = 75706.3149 1-4 NB = 25030.8610 1-4 EEL = 341470.3775 VDWAALS = 239516.1053 EELEC = -2928408.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 31539.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712280.5229 EKtot = 462089.9228 EPtot = -2174370.4457 BOND = 19609.2977 ANGLE = 51801.7975 DIHED = 75692.8953 1-4 NB = 25063.6131 1-4 EEL = 341447.5537 VDWAALS = 238749.8123 EELEC = -2926735.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 31540.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712288.6867 EKtot = 462977.9021 EPtot = -2175266.5889 BOND = 19654.7925 ANGLE = 51944.2305 DIHED = 75659.5640 1-4 NB = 25152.8812 1-4 EEL = 341405.7584 VDWAALS = 240285.3101 EELEC = -2929369.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 31541.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -1712289.4349 EKtot = 463309.6763 EPtot = -2175599.1111 BOND = 19596.7709 ANGLE = 52091.7426 DIHED = 75645.2060 1-4 NB = 25040.2427 1-4 EEL = 341501.7713 VDWAALS = 241092.9729 EELEC = -2930567.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 31542.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712284.0004 EKtot = 462121.9069 EPtot = -2174405.9074 BOND = 19693.4420 ANGLE = 52167.4753 DIHED = 75681.5902 1-4 NB = 25086.4856 1-4 EEL = 341451.9239 VDWAALS = 239678.4983 EELEC = -2928165.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 31543.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712289.7201 EKtot = 462582.9778 EPtot = -2174872.6979 BOND = 19534.8279 ANGLE = 51995.2131 DIHED = 75603.8458 1-4 NB = 25021.2066 1-4 EEL = 341631.8834 VDWAALS = 239676.0429 EELEC = -2928335.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 31544.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712283.6594 EKtot = 462801.5680 EPtot = -2175085.2274 BOND = 19734.6762 ANGLE = 52044.0625 DIHED = 75633.1267 1-4 NB = 24927.7356 1-4 EEL = 341452.2294 VDWAALS = 240599.3851 EELEC = -2929476.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 31545.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712286.9559 EKtot = 462800.3317 EPtot = -2175087.2876 BOND = 19584.0753 ANGLE = 52127.1715 DIHED = 75518.2435 1-4 NB = 25033.4695 1-4 EEL = 341115.4780 VDWAALS = 240309.6080 EELEC = -2928775.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 31546.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712282.9816 EKtot = 462777.0985 EPtot = -2175060.0801 BOND = 19541.9271 ANGLE = 51938.6002 DIHED = 75792.6908 1-4 NB = 25106.5605 1-4 EEL = 341374.2473 VDWAALS = 239653.0363 EELEC = -2928467.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 31547.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712279.2941 EKtot = 462663.2938 EPtot = -2174942.5879 BOND = 19772.3561 ANGLE = 52104.5868 DIHED = 75645.4058 1-4 NB = 25119.2673 1-4 EEL = 341136.7899 VDWAALS = 240028.9014 EELEC = -2928749.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 31548.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712281.4542 EKtot = 462353.0171 EPtot = -2174634.4713 BOND = 19583.5407 ANGLE = 52157.5975 DIHED = 75526.3979 1-4 NB = 25052.2111 1-4 EEL = 341403.7796 VDWAALS = 240895.7904 EELEC = -2929253.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 31549.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712277.3692 EKtot = 463075.5468 EPtot = -2175352.9159 BOND = 19662.9006 ANGLE = 52016.9518 DIHED = 75536.5068 1-4 NB = 24949.0871 1-4 EEL = 341148.8587 VDWAALS = 240302.3903 EELEC = -2928969.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 31550.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -1712287.0538 EKtot = 463556.4137 EPtot = -2175843.4675 BOND = 19527.4710 ANGLE = 52020.8399 DIHED = 75581.0697 1-4 NB = 25015.5844 1-4 EEL = 341317.1186 VDWAALS = 239576.9708 EELEC = -2928882.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 31551.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712279.9076 EKtot = 463119.1947 EPtot = -2175399.1024 BOND = 19585.2247 ANGLE = 51930.2046 DIHED = 75620.4227 1-4 NB = 25076.7977 1-4 EEL = 341387.6820 VDWAALS = 239230.2084 EELEC = -2928229.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 31552.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -1712278.9645 EKtot = 463302.5882 EPtot = -2175581.5527 BOND = 19834.3524 ANGLE = 52086.0756 DIHED = 75775.7966 1-4 NB = 24966.4370 1-4 EEL = 341171.6191 VDWAALS = 240540.1391 EELEC = -2929955.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 31553.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712285.9644 EKtot = 463205.1618 EPtot = -2175491.1262 BOND = 19583.7730 ANGLE = 51718.5599 DIHED = 75618.8825 1-4 NB = 25107.7941 1-4 EEL = 341344.2008 VDWAALS = 241213.5529 EELEC = -2930077.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 31554.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712284.2270 EKtot = 462178.6387 EPtot = -2174462.8656 BOND = 19853.1058 ANGLE = 52212.0336 DIHED = 75481.7597 1-4 NB = 24975.9089 1-4 EEL = 341032.0739 VDWAALS = 240012.9126 EELEC = -2928030.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 31555.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712286.6318 EKtot = 462527.0818 EPtot = -2174813.7136 BOND = 19523.2545 ANGLE = 52095.4317 DIHED = 75413.1859 1-4 NB = 24949.9066 1-4 EEL = 341283.2462 VDWAALS = 240269.6317 EELEC = -2928348.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 31556.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712284.2602 EKtot = 462084.9088 EPtot = -2174369.1690 BOND = 19560.1768 ANGLE = 51982.4243 DIHED = 75521.1170 1-4 NB = 25155.4516 1-4 EEL = 341501.0370 VDWAALS = 239156.6275 EELEC = -2927246.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 31557.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712288.2112 EKtot = 463217.6195 EPtot = -2175505.8307 BOND = 19526.7959 ANGLE = 52097.5773 DIHED = 75539.1533 1-4 NB = 25133.2759 1-4 EEL = 341314.6987 VDWAALS = 240268.9517 EELEC = -2929386.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 31558.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712285.5104 EKtot = 463384.8619 EPtot = -2175670.3722 BOND = 19634.6550 ANGLE = 52159.8115 DIHED = 75516.6991 1-4 NB = 24962.1445 1-4 EEL = 341053.7076 VDWAALS = 240065.2607 EELEC = -2929062.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 31559.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712284.1966 EKtot = 462586.0537 EPtot = -2174870.2503 BOND = 19619.8424 ANGLE = 52148.7410 DIHED = 75550.6111 1-4 NB = 24903.5498 1-4 EEL = 340992.6715 VDWAALS = 240026.5458 EELEC = -2928112.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 31560.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712278.7444 EKtot = 463270.8809 EPtot = -2175549.6253 BOND = 19600.0800 ANGLE = 52156.1295 DIHED = 75433.8408 1-4 NB = 25034.0908 1-4 EEL = 341193.8855 VDWAALS = 240472.1644 EELEC = -2929439.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 31561.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712285.4271 EKtot = 462626.7716 EPtot = -2174912.1987 BOND = 19582.7417 ANGLE = 52004.4250 DIHED = 75554.5362 1-4 NB = 25118.4641 1-4 EEL = 341186.0259 VDWAALS = 239248.5052 EELEC = -2927606.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 31562.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712286.0452 EKtot = 462337.5827 EPtot = -2174623.6279 BOND = 19447.4637 ANGLE = 51749.0272 DIHED = 75614.3593 1-4 NB = 24983.9322 1-4 EEL = 341232.2595 VDWAALS = 240224.7251 EELEC = -2927875.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 31563.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712280.6774 EKtot = 462008.3332 EPtot = -2174289.0105 BOND = 19736.4739 ANGLE = 51968.8787 DIHED = 75603.5545 1-4 NB = 24942.2023 1-4 EEL = 341255.8677 VDWAALS = 238421.1261 EELEC = -2926217.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 31564.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -1712279.7667 EKtot = 462155.5471 EPtot = -2174435.3138 BOND = 19513.7040 ANGLE = 52094.3133 DIHED = 75688.2593 1-4 NB = 25130.8804 1-4 EEL = 341205.2150 VDWAALS = 239345.9926 EELEC = -2927413.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 31565.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712280.9554 EKtot = 462549.1953 EPtot = -2174830.1507 BOND = 19689.8551 ANGLE = 51978.4038 DIHED = 75528.2722 1-4 NB = 25028.3365 1-4 EEL = 341271.1946 VDWAALS = 241364.3741 EELEC = -2929690.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 31566.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712281.8021 EKtot = 462779.9316 EPtot = -2175061.7337 BOND = 19672.4850 ANGLE = 51914.2242 DIHED = 75594.2096 1-4 NB = 25081.5931 1-4 EEL = 341271.6918 VDWAALS = 240184.0331 EELEC = -2928779.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 31567.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712280.1667 EKtot = 462289.3145 EPtot = -2174569.4812 BOND = 19569.0397 ANGLE = 52061.1713 DIHED = 75682.9067 1-4 NB = 25080.3452 1-4 EEL = 341640.1998 VDWAALS = 240390.1660 EELEC = -2928993.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 31568.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712283.3115 EKtot = 462587.0782 EPtot = -2174870.3896 BOND = 19566.7000 ANGLE = 51980.8628 DIHED = 75464.0000 1-4 NB = 24942.2545 1-4 EEL = 341146.6849 VDWAALS = 240517.6954 EELEC = -2928488.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 31569.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712283.9688 EKtot = 462672.1163 EPtot = -2174956.0851 BOND = 19478.5284 ANGLE = 51999.0785 DIHED = 75564.7219 1-4 NB = 25255.1360 1-4 EEL = 341548.0410 VDWAALS = 239464.2671 EELEC = -2928265.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 31570.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712288.1820 EKtot = 462962.4286 EPtot = -2175250.6106 BOND = 19452.9038 ANGLE = 52019.3360 DIHED = 75519.7873 1-4 NB = 25033.6448 1-4 EEL = 341166.1205 VDWAALS = 241323.8376 EELEC = -2929766.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 31571.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -1712282.5147 EKtot = 463416.8358 EPtot = -2175699.3506 BOND = 19535.2221 ANGLE = 51961.0146 DIHED = 75585.1076 1-4 NB = 25219.4788 1-4 EEL = 341493.1930 VDWAALS = 240440.7169 EELEC = -2929934.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 31572.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712284.8696 EKtot = 463286.7305 EPtot = -2175571.6002 BOND = 19595.8880 ANGLE = 51807.4888 DIHED = 75807.5688 1-4 NB = 25074.2012 1-4 EEL = 341620.9293 VDWAALS = 239513.3874 EELEC = -2928991.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 31573.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712274.0658 EKtot = 461992.6465 EPtot = -2174266.7122 BOND = 19674.8887 ANGLE = 51810.3861 DIHED = 75686.0506 1-4 NB = 25032.2599 1-4 EEL = 341444.5114 VDWAALS = 240794.8588 EELEC = -2928709.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 31574.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712280.3281 EKtot = 462718.8986 EPtot = -2174999.2267 BOND = 19472.1433 ANGLE = 52054.3718 DIHED = 75725.6758 1-4 NB = 24868.5542 1-4 EEL = 341127.4275 VDWAALS = 239739.1425 EELEC = -2927986.5418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 31575.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712283.6551 EKtot = 462851.4956 EPtot = -2175135.1507 BOND = 19414.3761 ANGLE = 51923.9607 DIHED = 75720.8307 1-4 NB = 25034.9284 1-4 EEL = 341282.6896 VDWAALS = 239137.2140 EELEC = -2927649.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 31576.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712283.4245 EKtot = 463257.5357 EPtot = -2175540.9602 BOND = 19356.3135 ANGLE = 51939.7809 DIHED = 75796.5160 1-4 NB = 24988.6245 1-4 EEL = 341060.1011 VDWAALS = 239765.1443 EELEC = -2928447.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 31577.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712279.2709 EKtot = 462545.3930 EPtot = -2174824.6640 BOND = 19566.3395 ANGLE = 51592.4206 DIHED = 75745.3871 1-4 NB = 25032.3965 1-4 EEL = 341230.6479 VDWAALS = 239279.0642 EELEC = -2927270.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 31578.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -1712283.7087 EKtot = 463558.9199 EPtot = -2175842.6286 BOND = 19444.4954 ANGLE = 51671.2690 DIHED = 75787.5360 1-4 NB = 25005.1156 1-4 EEL = 341296.0493 VDWAALS = 240051.5254 EELEC = -2929098.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 31579.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712283.1883 EKtot = 462241.9771 EPtot = -2174525.1654 BOND = 19575.2920 ANGLE = 51654.1395 DIHED = 75667.6137 1-4 NB = 25013.4061 1-4 EEL = 341341.2529 VDWAALS = 239325.5786 EELEC = -2927102.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 31580.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712284.2491 EKtot = 463070.6660 EPtot = -2175354.9151 BOND = 19782.4334 ANGLE = 51774.1465 DIHED = 75797.4753 1-4 NB = 25007.5619 1-4 EEL = 341311.7469 VDWAALS = 242375.1469 EELEC = -2931403.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 31581.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712284.6534 EKtot = 462907.4726 EPtot = -2175192.1260 BOND = 19509.6515 ANGLE = 51911.4878 DIHED = 75462.6106 1-4 NB = 25034.5447 1-4 EEL = 341228.6799 VDWAALS = 240290.8852 EELEC = -2928629.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 31582.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712285.0167 EKtot = 462677.6462 EPtot = -2174962.6629 BOND = 19698.5721 ANGLE = 52106.6579 DIHED = 75571.7021 1-4 NB = 24999.6341 1-4 EEL = 341130.0323 VDWAALS = 240658.4590 EELEC = -2929127.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 31583.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712283.1864 EKtot = 462973.6181 EPtot = -2175256.8045 BOND = 19446.0363 ANGLE = 51737.8701 DIHED = 75608.0015 1-4 NB = 25023.4915 1-4 EEL = 341275.9145 VDWAALS = 241070.0893 EELEC = -2929418.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 31584.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712281.9459 EKtot = 463010.7616 EPtot = -2175292.7075 BOND = 19389.3144 ANGLE = 51890.4186 DIHED = 75589.0167 1-4 NB = 25041.3817 1-4 EEL = 341366.5330 VDWAALS = 240506.1304 EELEC = -2929075.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 31585.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712280.2849 EKtot = 463179.9220 EPtot = -2175460.2070 BOND = 19561.7929 ANGLE = 51992.8080 DIHED = 75571.2702 1-4 NB = 24967.3963 1-4 EEL = 341481.3822 VDWAALS = 240535.9233 EELEC = -2929570.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 31586.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -1712274.8132 EKtot = 461696.4023 EPtot = -2173971.2155 BOND = 19586.2888 ANGLE = 52142.2803 DIHED = 75638.4010 1-4 NB = 24889.9959 1-4 EEL = 341018.5557 VDWAALS = 239752.9674 EELEC = -2926999.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 31587.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712281.7969 EKtot = 463114.9272 EPtot = -2175396.7240 BOND = 19563.9862 ANGLE = 51718.1488 DIHED = 75708.9098 1-4 NB = 24969.1226 1-4 EEL = 341167.6969 VDWAALS = 240501.2239 EELEC = -2929025.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 31588.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712279.4902 EKtot = 462606.8671 EPtot = -2174886.3573 BOND = 19593.6001 ANGLE = 51814.1403 DIHED = 75725.1735 1-4 NB = 25029.6436 1-4 EEL = 341087.3794 VDWAALS = 239316.8902 EELEC = -2927453.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 31589.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712283.7521 EKtot = 462419.6278 EPtot = -2174703.3800 BOND = 19444.4638 ANGLE = 51956.5578 DIHED = 75642.6352 1-4 NB = 25081.3977 1-4 EEL = 341313.5846 VDWAALS = 239688.9265 EELEC = -2927830.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 31590.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712286.6267 EKtot = 462546.3125 EPtot = -2174832.9392 BOND = 19430.1049 ANGLE = 51820.1388 DIHED = 75708.6577 1-4 NB = 25069.9575 1-4 EEL = 341498.8727 VDWAALS = 239863.1598 EELEC = -2928223.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 31591.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712276.4221 EKtot = 463098.0294 EPtot = -2175374.4516 BOND = 19712.9085 ANGLE = 52054.6038 DIHED = 75575.7727 1-4 NB = 24938.3966 1-4 EEL = 341382.9597 VDWAALS = 240165.5660 EELEC = -2929204.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 31592.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712280.9992 EKtot = 463234.5997 EPtot = -2175515.5989 BOND = 19776.7150 ANGLE = 51808.0720 DIHED = 75577.9883 1-4 NB = 25016.8940 1-4 EEL = 341342.4569 VDWAALS = 239244.3089 EELEC = -2928282.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 31593.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712282.0215 EKtot = 462828.4572 EPtot = -2175110.4788 BOND = 19499.5935 ANGLE = 51851.3664 DIHED = 75797.8799 1-4 NB = 25096.5902 1-4 EEL = 341289.7720 VDWAALS = 238949.8350 EELEC = -2927595.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 31594.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -1712281.7314 EKtot = 463129.9695 EPtot = -2175411.7009 BOND = 19582.1735 ANGLE = 52075.9866 DIHED = 75505.3438 1-4 NB = 25012.6296 1-4 EEL = 341457.1258 VDWAALS = 239031.6994 EELEC = -2928076.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 31595.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712281.9328 EKtot = 462094.5837 EPtot = -2174376.5165 BOND = 19665.6165 ANGLE = 51757.3281 DIHED = 75701.0320 1-4 NB = 25083.9533 1-4 EEL = 341318.4800 VDWAALS = 239189.5256 EELEC = -2927092.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 31596.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712281.0920 EKtot = 462717.6655 EPtot = -2174998.7575 BOND = 19669.7346 ANGLE = 52050.0523 DIHED = 75682.5438 1-4 NB = 25157.1069 1-4 EEL = 341296.8111 VDWAALS = 238698.3723 EELEC = -2927553.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 31597.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712282.1069 EKtot = 462938.3226 EPtot = -2175220.4295 BOND = 19369.2472 ANGLE = 52065.4356 DIHED = 75729.3410 1-4 NB = 24975.5761 1-4 EEL = 341320.8752 VDWAALS = 240224.7952 EELEC = -2928905.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 31598.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712281.4504 EKtot = 462772.7151 EPtot = -2175054.1655 BOND = 19538.5913 ANGLE = 51922.7781 DIHED = 75614.0774 1-4 NB = 25026.0950 1-4 EEL = 341596.2532 VDWAALS = 240024.2050 EELEC = -2928776.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 31599.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712274.8088 EKtot = 462615.9049 EPtot = -2174890.7137 BOND = 19633.7889 ANGLE = 51867.3739 DIHED = 75635.6862 1-4 NB = 25086.5701 1-4 EEL = 341203.0553 VDWAALS = 240204.1543 EELEC = -2928521.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 31600.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712275.7966 EKtot = 462563.8761 EPtot = -2174839.6728 BOND = 19433.3361 ANGLE = 51957.6756 DIHED = 75735.4262 1-4 NB = 25110.6730 1-4 EEL = 341310.1201 VDWAALS = 239742.0549 EELEC = -2928128.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 31601.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712279.9647 EKtot = 461956.2353 EPtot = -2174236.2000 BOND = 19480.5652 ANGLE = 51756.9000 DIHED = 75691.5355 1-4 NB = 25111.6565 1-4 EEL = 341476.1318 VDWAALS = 239377.0288 EELEC = -2927130.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 31602.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712281.3465 EKtot = 462860.2633 EPtot = -2175141.6098 BOND = 19630.4040 ANGLE = 51521.1953 DIHED = 75688.6897 1-4 NB = 25082.6628 1-4 EEL = 341419.8841 VDWAALS = 237714.0169 EELEC = -2926198.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 31603.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712273.5411 EKtot = 462311.8460 EPtot = -2174585.3871 BOND = 19577.9008 ANGLE = 51820.4502 DIHED = 75800.2205 1-4 NB = 25032.6563 1-4 EEL = 341210.2943 VDWAALS = 238862.8638 EELEC = -2926889.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 31604.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -1712279.0656 EKtot = 461499.5983 EPtot = -2173778.6639 BOND = 19478.8105 ANGLE = 51956.4029 DIHED = 75725.3550 1-4 NB = 25062.7190 1-4 EEL = 341163.5193 VDWAALS = 238928.4318 EELEC = -2926093.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 31605.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -1712279.3264 EKtot = 463402.5549 EPtot = -2175681.8813 BOND = 19572.5305 ANGLE = 52001.9211 DIHED = 75610.7535 1-4 NB = 25018.5553 1-4 EEL = 341234.3960 VDWAALS = 240044.6562 EELEC = -2929164.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 31606.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712278.3254 EKtot = 462570.7119 EPtot = -2174849.0373 BOND = 19521.7088 ANGLE = 51966.8125 DIHED = 75652.1495 1-4 NB = 25098.8978 1-4 EEL = 341403.6328 VDWAALS = 240648.6440 EELEC = -2929140.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 31607.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712285.4485 EKtot = 462877.8365 EPtot = -2175163.2850 BOND = 19480.4375 ANGLE = 51838.4260 DIHED = 75611.8482 1-4 NB = 25135.7913 1-4 EEL = 341472.1159 VDWAALS = 240670.6372 EELEC = -2929372.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 31608.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712276.0753 EKtot = 462485.6522 EPtot = -2174761.7274 BOND = 19524.2428 ANGLE = 51860.3478 DIHED = 75730.4263 1-4 NB = 25050.2614 1-4 EEL = 341416.9577 VDWAALS = 239039.5605 EELEC = -2927383.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 31609.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -1712284.9621 EKtot = 463452.7557 EPtot = -2175737.7178 BOND = 19401.5422 ANGLE = 52049.9059 DIHED = 75730.7942 1-4 NB = 25024.1414 1-4 EEL = 341377.7507 VDWAALS = 239693.0194 EELEC = -2929014.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 31610.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712280.6307 EKtot = 462796.0565 EPtot = -2175076.6872 BOND = 19658.6004 ANGLE = 51961.2495 DIHED = 75511.1414 1-4 NB = 25001.9066 1-4 EEL = 341399.6696 VDWAALS = 239757.8213 EELEC = -2928367.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 31611.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712281.1782 EKtot = 462404.8803 EPtot = -2174686.0585 BOND = 19603.1617 ANGLE = 51874.4084 DIHED = 75639.6818 1-4 NB = 25109.9599 1-4 EEL = 341534.6863 VDWAALS = 240009.5975 EELEC = -2928457.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 31612.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712285.7479 EKtot = 462612.4948 EPtot = -2174898.2427 BOND = 19437.5914 ANGLE = 52000.1322 DIHED = 75564.7794 1-4 NB = 25014.6403 1-4 EEL = 341315.7529 VDWAALS = 240196.4413 EELEC = -2928427.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 31613.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712279.6994 EKtot = 462520.7598 EPtot = -2174800.4592 BOND = 19567.1555 ANGLE = 51960.2088 DIHED = 75618.8875 1-4 NB = 25018.5372 1-4 EEL = 341471.9163 VDWAALS = 239394.3962 EELEC = -2927831.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 31614.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -1712280.5802 EKtot = 461693.4369 EPtot = -2173974.0171 BOND = 19547.2783 ANGLE = 51919.5235 DIHED = 75726.4798 1-4 NB = 25154.2459 1-4 EEL = 340992.6653 VDWAALS = 240694.2897 EELEC = -2928008.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 31615.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712284.0357 EKtot = 462959.7542 EPtot = -2175243.7899 BOND = 19718.9703 ANGLE = 51750.2740 DIHED = 75641.8290 1-4 NB = 25055.3539 1-4 EEL = 341335.7218 VDWAALS = 240931.9739 EELEC = -2929677.9128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 31616.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712287.0236 EKtot = 462684.6353 EPtot = -2174971.6590 BOND = 19580.2514 ANGLE = 51821.6995 DIHED = 75680.7481 1-4 NB = 24973.5922 1-4 EEL = 341165.3654 VDWAALS = 238542.7784 EELEC = -2926736.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 31617.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712284.8865 EKtot = 463071.7381 EPtot = -2175356.6247 BOND = 19506.9135 ANGLE = 51810.5951 DIHED = 75557.6631 1-4 NB = 25052.3944 1-4 EEL = 341150.1354 VDWAALS = 240082.4695 EELEC = -2928516.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 31618.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -1712283.4470 EKtot = 463486.4846 EPtot = -2175769.9316 BOND = 19444.9103 ANGLE = 52031.7241 DIHED = 75633.3605 1-4 NB = 25007.6781 1-4 EEL = 341212.6577 VDWAALS = 240324.1098 EELEC = -2929424.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 31619.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712283.1318 EKtot = 462627.7775 EPtot = -2174910.9094 BOND = 19597.6643 ANGLE = 52082.1275 DIHED = 75732.5170 1-4 NB = 25213.2328 1-4 EEL = 341547.3516 VDWAALS = 239701.3778 EELEC = -2928785.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 31620.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712276.0056 EKtot = 463095.0113 EPtot = -2175371.0168 BOND = 19718.7136 ANGLE = 51804.8606 DIHED = 75648.4263 1-4 NB = 24992.4405 1-4 EEL = 341146.0586 VDWAALS = 239966.4968 EELEC = -2928648.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 31621.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712282.8961 EKtot = 463114.1886 EPtot = -2175397.0847 BOND = 19408.7845 ANGLE = 51897.3467 DIHED = 75563.5531 1-4 NB = 25052.0060 1-4 EEL = 341506.8357 VDWAALS = 239946.0588 EELEC = -2928771.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 31622.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -1712280.9255 EKtot = 463507.1808 EPtot = -2175788.1063 BOND = 19685.1043 ANGLE = 51902.3488 DIHED = 75729.9937 1-4 NB = 25025.5515 1-4 EEL = 341262.6924 VDWAALS = 240408.4876 EELEC = -2929802.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 31623.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712279.3058 EKtot = 462801.0299 EPtot = -2175080.3357 BOND = 19517.0603 ANGLE = 51897.0158 DIHED = 75707.9811 1-4 NB = 24981.1461 1-4 EEL = 341449.6687 VDWAALS = 240186.5188 EELEC = -2928819.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 31624.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712286.3647 EKtot = 462840.9619 EPtot = -2175127.3266 BOND = 19613.9810 ANGLE = 51987.0965 DIHED = 75533.2728 1-4 NB = 25008.9054 1-4 EEL = 341397.0046 VDWAALS = 239768.2146 EELEC = -2928435.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 31625.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712284.2649 EKtot = 462291.6065 EPtot = -2174575.8714 BOND = 19640.9716 ANGLE = 51918.7855 DIHED = 75613.4313 1-4 NB = 24924.1864 1-4 EEL = 341423.1371 VDWAALS = 239700.2986 EELEC = -2927796.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 31626.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712281.3712 EKtot = 462827.2026 EPtot = -2175108.5738 BOND = 19652.5372 ANGLE = 51962.1244 DIHED = 75639.2515 1-4 NB = 25007.8384 1-4 EEL = 341293.8413 VDWAALS = 241084.1058 EELEC = -2929748.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 31627.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712282.9920 EKtot = 463209.5662 EPtot = -2175492.5582 BOND = 19460.8876 ANGLE = 51984.2312 DIHED = 75620.5928 1-4 NB = 24989.0604 1-4 EEL = 341638.8935 VDWAALS = 241115.4721 EELEC = -2930301.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 31628.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712281.1572 EKtot = 462106.1053 EPtot = -2174387.2625 BOND = 19617.8171 ANGLE = 52454.9170 DIHED = 75723.1127 1-4 NB = 25083.3919 1-4 EEL = 341117.7512 VDWAALS = 240894.6725 EELEC = -2929278.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 31629.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712282.1487 EKtot = 463256.2487 EPtot = -2175538.3974 BOND = 19724.9776 ANGLE = 51944.4623 DIHED = 75599.0670 1-4 NB = 24960.7653 1-4 EEL = 341125.0554 VDWAALS = 241009.4599 EELEC = -2929902.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 31630.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712280.9109 EKtot = 462593.5362 EPtot = -2174874.4471 BOND = 19700.3221 ANGLE = 51731.1601 DIHED = 75654.6551 1-4 NB = 25051.6240 1-4 EEL = 341505.8570 VDWAALS = 240272.8240 EELEC = -2928790.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 31631.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712280.9015 EKtot = 462326.5125 EPtot = -2174607.4140 BOND = 19564.3345 ANGLE = 51806.2215 DIHED = 75671.3565 1-4 NB = 25142.3290 1-4 EEL = 341593.8344 VDWAALS = 239863.6598 EELEC = -2928249.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 31632.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712281.0260 EKtot = 462301.1413 EPtot = -2174582.1673 BOND = 19592.5779 ANGLE = 52056.3300 DIHED = 75607.7385 1-4 NB = 25006.3107 1-4 EEL = 341242.3859 VDWAALS = 240008.1796 EELEC = -2928095.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 31633.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712278.3174 EKtot = 462376.5591 EPtot = -2174654.8765 BOND = 19706.3026 ANGLE = 52152.4110 DIHED = 75733.6254 1-4 NB = 25019.3987 1-4 EEL = 341262.3557 VDWAALS = 241127.1877 EELEC = -2929656.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 31634.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712278.9481 EKtot = 463166.1963 EPtot = -2175445.1444 BOND = 19490.1695 ANGLE = 51929.6815 DIHED = 75549.9270 1-4 NB = 25157.5094 1-4 EEL = 341307.9850 VDWAALS = 240835.7397 EELEC = -2929716.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 31635.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712279.2999 EKtot = 462852.7920 EPtot = -2175132.0919 BOND = 19637.3174 ANGLE = 51988.6446 DIHED = 75590.8099 1-4 NB = 25068.7806 1-4 EEL = 341344.0284 VDWAALS = 240124.7654 EELEC = -2928886.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 31636.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712280.3747 EKtot = 462600.9181 EPtot = -2174881.2928 BOND = 19603.8309 ANGLE = 51788.0892 DIHED = 75677.9139 1-4 NB = 25067.5343 1-4 EEL = 341536.7006 VDWAALS = 240840.0193 EELEC = -2929395.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 31637.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712281.6302 EKtot = 462546.4053 EPtot = -2174828.0355 BOND = 19740.6370 ANGLE = 51998.7068 DIHED = 75613.1741 1-4 NB = 25014.4359 1-4 EEL = 341098.9537 VDWAALS = 239112.4055 EELEC = -2927406.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 31638.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712278.7236 EKtot = 462638.3796 EPtot = -2174917.1032 BOND = 19575.4710 ANGLE = 52065.9551 DIHED = 75878.1692 1-4 NB = 24996.6971 1-4 EEL = 341193.2566 VDWAALS = 240423.4718 EELEC = -2929050.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 31639.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712279.9911 EKtot = 462542.5561 EPtot = -2174822.5472 BOND = 19654.3233 ANGLE = 51770.4655 DIHED = 75605.8853 1-4 NB = 25054.3490 1-4 EEL = 341726.1010 VDWAALS = 241085.6388 EELEC = -2929719.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 31640.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712280.9034 EKtot = 462546.6727 EPtot = -2174827.5760 BOND = 19232.2947 ANGLE = 52093.5468 DIHED = 75599.9732 1-4 NB = 25043.5964 1-4 EEL = 341412.2870 VDWAALS = 240208.4409 EELEC = -2928417.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 31641.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712287.6943 EKtot = 462690.7483 EPtot = -2174978.4425 BOND = 19608.7501 ANGLE = 51978.4606 DIHED = 75663.4573 1-4 NB = 24911.2531 1-4 EEL = 341056.1535 VDWAALS = 239657.1003 EELEC = -2927853.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 31642.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712285.5694 EKtot = 462575.5425 EPtot = -2174861.1119 BOND = 19493.8798 ANGLE = 52142.0541 DIHED = 75419.1176 1-4 NB = 24972.9211 1-4 EEL = 341428.1506 VDWAALS = 240445.6924 EELEC = -2928762.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 31643.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712285.7349 EKtot = 462737.3327 EPtot = -2175023.0676 BOND = 19631.0369 ANGLE = 52025.8784 DIHED = 75572.7895 1-4 NB = 25085.4473 1-4 EEL = 341196.0795 VDWAALS = 241170.0430 EELEC = -2929704.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 31644.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712288.4386 EKtot = 463174.7441 EPtot = -2175463.1827 BOND = 19511.2203 ANGLE = 52257.1679 DIHED = 75517.0438 1-4 NB = 24894.7391 1-4 EEL = 341127.9160 VDWAALS = 240548.0507 EELEC = -2929319.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 31645.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712280.7716 EKtot = 463300.4919 EPtot = -2175581.2634 BOND = 19663.5824 ANGLE = 52082.6813 DIHED = 75418.6152 1-4 NB = 25067.4392 1-4 EEL = 341526.5353 VDWAALS = 239431.5407 EELEC = -2928771.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 31646.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712274.9118 EKtot = 462489.9414 EPtot = -2174764.8531 BOND = 19877.6135 ANGLE = 51989.9227 DIHED = 75623.0725 1-4 NB = 25038.3063 1-4 EEL = 341262.8707 VDWAALS = 239255.8637 EELEC = -2927812.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 31647.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712281.6655 EKtot = 462986.5989 EPtot = -2175268.2644 BOND = 19564.4352 ANGLE = 52122.6905 DIHED = 75629.2099 1-4 NB = 25049.3900 1-4 EEL = 341267.1338 VDWAALS = 239364.9165 EELEC = -2928266.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 31648.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712282.8670 EKtot = 462779.8521 EPtot = -2175062.7191 BOND = 19612.1826 ANGLE = 52044.2835 DIHED = 75633.6345 1-4 NB = 24923.9153 1-4 EEL = 341352.2076 VDWAALS = 240173.1564 EELEC = -2928802.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 31649.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712285.3717 EKtot = 462243.8710 EPtot = -2174529.2427 BOND = 19627.6294 ANGLE = 51905.3255 DIHED = 75589.3494 1-4 NB = 24931.0688 1-4 EEL = 341143.5773 VDWAALS = 239189.2484 EELEC = -2926915.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 31650.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712282.5070 EKtot = 463108.2441 EPtot = -2175390.7510 BOND = 19604.3374 ANGLE = 52169.1567 DIHED = 75439.6260 1-4 NB = 24996.7714 1-4 EEL = 341073.1967 VDWAALS = 239939.3996 EELEC = -2928613.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 31651.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712284.6994 EKtot = 462991.0108 EPtot = -2175275.7103 BOND = 19618.9009 ANGLE = 52009.3134 DIHED = 75564.2224 1-4 NB = 25042.6898 1-4 EEL = 341341.5194 VDWAALS = 239550.5187 EELEC = -2928402.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 31652.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712286.3792 EKtot = 462620.1642 EPtot = -2174906.5434 BOND = 19642.1084 ANGLE = 52038.5982 DIHED = 75556.5262 1-4 NB = 25047.5454 1-4 EEL = 341504.9003 VDWAALS = 240191.9184 EELEC = -2928888.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 31653.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712286.9925 EKtot = 462532.7862 EPtot = -2174819.7787 BOND = 19601.8225 ANGLE = 51786.0671 DIHED = 75735.7335 1-4 NB = 25162.5349 1-4 EEL = 341446.5499 VDWAALS = 239107.0080 EELEC = -2927659.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 31654.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712283.4188 EKtot = 462284.7321 EPtot = -2174568.1509 BOND = 19551.3674 ANGLE = 52051.5901 DIHED = 75595.5795 1-4 NB = 25125.3142 1-4 EEL = 341389.2701 VDWAALS = 239778.7556 EELEC = -2928060.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 31655.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712280.7824 EKtot = 462310.0832 EPtot = -2174590.8657 BOND = 19673.5222 ANGLE = 51756.1900 DIHED = 75615.0296 1-4 NB = 25244.0486 1-4 EEL = 341455.8409 VDWAALS = 238808.6346 EELEC = -2927144.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 31656.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712285.7560 EKtot = 462854.4610 EPtot = -2175140.2171 BOND = 19520.2841 ANGLE = 52141.5366 DIHED = 75617.3727 1-4 NB = 25058.2498 1-4 EEL = 341143.5277 VDWAALS = 239865.8779 EELEC = -2928487.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 31657.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712281.6304 EKtot = 462276.6320 EPtot = -2174558.2624 BOND = 19542.3798 ANGLE = 52126.5083 DIHED = 75675.6519 1-4 NB = 25134.9586 1-4 EEL = 340963.2362 VDWAALS = 239536.1797 EELEC = -2927537.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 31658.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712282.3978 EKtot = 462816.9630 EPtot = -2175099.3607 BOND = 19706.8137 ANGLE = 51776.9197 DIHED = 75547.5279 1-4 NB = 25021.7579 1-4 EEL = 341159.7709 VDWAALS = 238583.5308 EELEC = -2926895.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 31659.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712280.2304 EKtot = 462260.8828 EPtot = -2174541.1132 BOND = 19575.5639 ANGLE = 52058.0062 DIHED = 75636.8849 1-4 NB = 25087.3670 1-4 EEL = 341117.8956 VDWAALS = 239794.5229 EELEC = -2927811.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 31660.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712284.0225 EKtot = 463033.2360 EPtot = -2175317.2586 BOND = 19351.7134 ANGLE = 52363.2045 DIHED = 75658.4203 1-4 NB = 24996.7042 1-4 EEL = 341549.0370 VDWAALS = 240013.3717 EELEC = -2929249.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 31661.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712282.6145 EKtot = 463080.8835 EPtot = -2175363.4981 BOND = 19678.1613 ANGLE = 52116.7241 DIHED = 75593.1243 1-4 NB = 24890.3679 1-4 EEL = 341133.5307 VDWAALS = 239996.6120 EELEC = -2928772.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 31662.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712282.9096 EKtot = 462471.2454 EPtot = -2174754.1550 BOND = 19854.9882 ANGLE = 51857.4323 DIHED = 75568.6270 1-4 NB = 25027.1741 1-4 EEL = 341102.1796 VDWAALS = 240153.1811 EELEC = -2928317.7372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 31663.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712286.5167 EKtot = 462018.9384 EPtot = -2174305.4551 BOND = 19643.0119 ANGLE = 51634.0682 DIHED = 75525.8109 1-4 NB = 25128.2936 1-4 EEL = 341266.8598 VDWAALS = 240118.9194 EELEC = -2927622.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 31664.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712283.4948 EKtot = 462630.3141 EPtot = -2174913.8089 BOND = 19543.5088 ANGLE = 51808.2262 DIHED = 75546.2924 1-4 NB = 24981.4775 1-4 EEL = 341173.0913 VDWAALS = 239821.3905 EELEC = -2927787.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 31665.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712284.2085 EKtot = 462205.2559 EPtot = -2174489.4643 BOND = 19684.5285 ANGLE = 51772.5481 DIHED = 75627.2434 1-4 NB = 25064.9550 1-4 EEL = 341002.3627 VDWAALS = 238152.2446 EELEC = -2925793.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 31666.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712279.6264 EKtot = 462363.2226 EPtot = -2174642.8489 BOND = 19580.4731 ANGLE = 51822.6433 DIHED = 75651.8094 1-4 NB = 24997.5917 1-4 EEL = 341396.3691 VDWAALS = 238947.8275 EELEC = -2927039.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 31667.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -1712277.0448 EKtot = 461877.2191 EPtot = -2174154.2639 BOND = 19555.0781 ANGLE = 51800.2569 DIHED = 75554.2713 1-4 NB = 25126.4769 1-4 EEL = 341598.5076 VDWAALS = 239686.3007 EELEC = -2927475.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 31668.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712286.0272 EKtot = 463380.4607 EPtot = -2175666.4878 BOND = 19548.4076 ANGLE = 51782.1179 DIHED = 75427.7888 1-4 NB = 25079.5387 1-4 EEL = 341419.0545 VDWAALS = 241214.0047 EELEC = -2930137.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 31669.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712276.2903 EKtot = 462370.3271 EPtot = -2174646.6174 BOND = 19633.6757 ANGLE = 52108.8171 DIHED = 75735.5084 1-4 NB = 25043.2379 1-4 EEL = 341287.0899 VDWAALS = 240378.4520 EELEC = -2928833.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 31670.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -1712276.6930 EKtot = 461765.0349 EPtot = -2174041.7279 BOND = 19659.3550 ANGLE = 52048.2905 DIHED = 75712.7013 1-4 NB = 25108.7895 1-4 EEL = 341122.4069 VDWAALS = 239477.9244 EELEC = -2927171.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 31671.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712278.6466 EKtot = 462773.3809 EPtot = -2175052.0275 BOND = 19638.1749 ANGLE = 51833.6801 DIHED = 75572.4452 1-4 NB = 25056.2643 1-4 EEL = 341235.0151 VDWAALS = 240724.9615 EELEC = -2929112.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 31672.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712277.2288 EKtot = 462854.3575 EPtot = -2175131.5863 BOND = 19478.0936 ANGLE = 52039.7346 DIHED = 75611.7780 1-4 NB = 25054.2053 1-4 EEL = 341138.8938 VDWAALS = 240094.8459 EELEC = -2928549.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 31673.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712280.9199 EKtot = 463012.5014 EPtot = -2175293.4212 BOND = 19596.4228 ANGLE = 52224.7772 DIHED = 75550.4154 1-4 NB = 25048.9607 1-4 EEL = 341265.0668 VDWAALS = 240054.5697 EELEC = -2929033.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 31674.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712279.2419 EKtot = 462400.4643 EPtot = -2174679.7062 BOND = 19582.8288 ANGLE = 51982.0215 DIHED = 75747.1155 1-4 NB = 25074.8287 1-4 EEL = 341195.0825 VDWAALS = 240523.5282 EELEC = -2928785.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 31675.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712283.7349 EKtot = 462678.8051 EPtot = -2174962.5400 BOND = 19554.0648 ANGLE = 51957.1455 DIHED = 75544.6731 1-4 NB = 25098.6970 1-4 EEL = 341266.4979 VDWAALS = 240308.1993 EELEC = -2928691.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 31675.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712286.1252 EKtot = 462706.1363 EPtot = -2174992.2614 BOND = 19580.5495 ANGLE = 51954.1178 DIHED = 75640.9883 1-4 NB = 25039.8162 1-4 EEL = 341260.0491 VDWAALS = 239836.7427 EELEC = -2928304.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 31675.000 TEMP(K) = 0.28 PRESS = 0.0 Etot = 4.0776 EKtot = 424.7903 EPtot = 425.7075 BOND = 108.9197 ANGLE = 171.7432 DIHED = 91.1529 1-4 NB = 67.2740 1-4 EEL = 170.8688 VDWAALS = 729.9324 EELEC = 929.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.3209 Ewald error estimate: 0.1901E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9665.12 20.23 | Nonbond 35991.53 75.34 | Bond 11.75 0.02 | Angle 101.64 0.21 | Dihedral 333.80 0.70 | Shake 882.39 1.85 | RunMD 785.47 1.64 | Other 0.61 0.00 | ------------------------------ | Total 47772.30 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4307.10 9.02 | Build List 1595.51 3.34 | --------------------------------- | Total 5902.61 12.36 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 22042.44 46.14 | Exclude Masked 425.29 0.89 | Other 1543.53 3.23 | --------------------------------- | Total 24011.26 50.26 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 373.92 0.78 | Grid Charges 523.18 1.10 | Scalar Sum 1375.12 2.88 | Gradient Sum 775.06 1.62 | FFT 2792.61 5.85 | --------------------------------- | Total 5839.89 12.22 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 212.15 0.44 | Image Reassign 24.95 0.05 | FFT Reassign 0.42 0.00 | ------------------------------------ | Total 237.52 0.50 | Master Setup CPU time: 6.60 seconds | Master NonSetup CPU time: 49289.07 seconds | Master Total CPU time: 49295.67 seconds 13.69 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 50046 seconds | Master Total wall time: 50053 seconds 13.90 hours