------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/23/2008 at 00:37:31 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod74.out | INPCRD: 116_1XCK_apo_temp320_prod73.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod74.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod74.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 87900.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 87901.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644300.4319 EKtot = 488012.4935 EPtot = -2132312.9254 BOND = 20444.6479 ANGLE = 54415.1084 DIHED = 76356.8206 1-4 NB = 25307.0831 1-4 EEL = 341125.3084 VDWAALS = 231685.2151 EELEC = -2881647.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 87902.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644297.0252 EKtot = 487652.1717 EPtot = -2131949.1970 BOND = 20490.6705 ANGLE = 54412.7670 DIHED = 76318.7269 1-4 NB = 25218.1368 1-4 EEL = 341523.8717 VDWAALS = 231660.3312 EELEC = -2881573.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 87903.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644299.4317 EKtot = 488436.4119 EPtot = -2132735.8437 BOND = 20422.6346 ANGLE = 54661.8563 DIHED = 76041.1413 1-4 NB = 25252.4314 1-4 EEL = 341303.0122 VDWAALS = 232275.4112 EELEC = -2882692.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 87904.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644303.5225 EKtot = 488530.2071 EPtot = -2132833.7296 BOND = 20592.3556 ANGLE = 54408.8161 DIHED = 76040.4882 1-4 NB = 25301.5399 1-4 EEL = 341322.7235 VDWAALS = 230867.0329 EELEC = -2881366.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 87905.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644298.7171 EKtot = 488029.5472 EPtot = -2132328.2643 BOND = 20547.6640 ANGLE = 54287.2491 DIHED = 76306.7115 1-4 NB = 25281.0771 1-4 EEL = 341485.1676 VDWAALS = 230445.3057 EELEC = -2880681.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 87906.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644296.5718 EKtot = 487646.2894 EPtot = -2131942.8613 BOND = 20644.3863 ANGLE = 54405.0859 DIHED = 76357.4000 1-4 NB = 25284.6163 1-4 EEL = 341407.8627 VDWAALS = 231012.8375 EELEC = -2881055.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 87907.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644301.7470 EKtot = 488171.5235 EPtot = -2132473.2704 BOND = 20448.3302 ANGLE = 54283.3798 DIHED = 76318.5759 1-4 NB = 25364.1637 1-4 EEL = 341204.9207 VDWAALS = 230656.0475 EELEC = -2880748.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 87908.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644300.7451 EKtot = 488849.9806 EPtot = -2133150.7257 BOND = 20685.0559 ANGLE = 54344.4780 DIHED = 76182.0200 1-4 NB = 25123.7601 1-4 EEL = 341165.4091 VDWAALS = 230005.5905 EELEC = -2880657.0393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 87909.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644297.0467 EKtot = 488246.4317 EPtot = -2132543.4784 BOND = 20657.5314 ANGLE = 54518.2567 DIHED = 76197.8382 1-4 NB = 25204.3870 1-4 EEL = 341368.1425 VDWAALS = 230153.5287 EELEC = -2880643.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 87910.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644298.9901 EKtot = 488129.7650 EPtot = -2132428.7551 BOND = 20543.2765 ANGLE = 54311.5969 DIHED = 76382.3643 1-4 NB = 25220.7797 1-4 EEL = 341326.0222 VDWAALS = 230958.5305 EELEC = -2881171.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 87911.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644300.7399 EKtot = 488221.4351 EPtot = -2132522.1751 BOND = 20587.0387 ANGLE = 54451.2669 DIHED = 76361.5065 1-4 NB = 25233.2406 1-4 EEL = 341174.3170 VDWAALS = 232057.0011 EELEC = -2882386.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 87912.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644298.9679 EKtot = 488134.7126 EPtot = -2132433.6804 BOND = 20536.6680 ANGLE = 54471.1077 DIHED = 76245.0064 1-4 NB = 25297.8348 1-4 EEL = 341111.5093 VDWAALS = 230500.4595 EELEC = -2880596.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 87913.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644299.3526 EKtot = 487720.9183 EPtot = -2132020.2708 BOND = 20342.1202 ANGLE = 54473.5525 DIHED = 76308.6106 1-4 NB = 25337.0022 1-4 EEL = 341280.4826 VDWAALS = 231512.9841 EELEC = -2881275.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 87914.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644294.8264 EKtot = 487893.9651 EPtot = -2132188.7915 BOND = 20606.1293 ANGLE = 54476.5246 DIHED = 76112.6931 1-4 NB = 25226.3059 1-4 EEL = 341517.2706 VDWAALS = 230991.5127 EELEC = -2881119.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 87915.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644292.9460 EKtot = 488486.6228 EPtot = -2132779.5688 BOND = 20537.7636 ANGLE = 54335.5564 DIHED = 76221.8918 1-4 NB = 25139.2584 1-4 EEL = 341193.9158 VDWAALS = 230460.6220 EELEC = -2880668.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 87916.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644299.3813 EKtot = 487336.8547 EPtot = -2131636.2360 BOND = 20455.2865 ANGLE = 54241.7200 DIHED = 76333.8734 1-4 NB = 25315.0017 1-4 EEL = 341131.3265 VDWAALS = 230766.5778 EELEC = -2879880.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 87917.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644301.1104 EKtot = 488535.7951 EPtot = -2132836.9055 BOND = 20487.7166 ANGLE = 54357.4936 DIHED = 76230.6525 1-4 NB = 25076.2274 1-4 EEL = 340918.7427 VDWAALS = 229818.1714 EELEC = -2879725.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 87918.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644298.4833 EKtot = 487761.1333 EPtot = -2132059.6166 BOND = 20551.0629 ANGLE = 54573.2220 DIHED = 76169.9629 1-4 NB = 25244.0443 1-4 EEL = 341202.6886 VDWAALS = 231014.3546 EELEC = -2880814.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 87919.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644297.9227 EKtot = 487729.1318 EPtot = -2132027.0545 BOND = 20650.2689 ANGLE = 54522.4902 DIHED = 76164.4954 1-4 NB = 25213.2074 1-4 EEL = 341229.0741 VDWAALS = 230418.9682 EELEC = -2880225.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 87920.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644297.4088 EKtot = 487484.0340 EPtot = -2131781.4428 BOND = 20552.4537 ANGLE = 54485.1862 DIHED = 76287.4423 1-4 NB = 25313.5511 1-4 EEL = 341120.7505 VDWAALS = 230766.0080 EELEC = -2880306.8348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 87921.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644297.3755 EKtot = 487667.1770 EPtot = -2131964.5525 BOND = 20596.8958 ANGLE = 54488.0016 DIHED = 76290.8159 1-4 NB = 25182.5705 1-4 EEL = 341246.6387 VDWAALS = 230319.4859 EELEC = -2880088.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 87922.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644291.4689 EKtot = 487805.5923 EPtot = -2132097.0612 BOND = 20465.9134 ANGLE = 54489.5283 DIHED = 76310.8220 1-4 NB = 25329.6858 1-4 EEL = 341255.1585 VDWAALS = 231245.6507 EELEC = -2881193.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 87923.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644301.2004 EKtot = 488376.5832 EPtot = -2132677.7836 BOND = 20407.6056 ANGLE = 54420.3231 DIHED = 76239.0718 1-4 NB = 25268.2753 1-4 EEL = 341084.8951 VDWAALS = 231298.1576 EELEC = -2881396.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 87924.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644298.9090 EKtot = 487652.7685 EPtot = -2131951.6775 BOND = 20510.2403 ANGLE = 54786.3632 DIHED = 76107.7427 1-4 NB = 25165.3692 1-4 EEL = 341178.4416 VDWAALS = 230761.6727 EELEC = -2880461.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 87925.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644295.7344 EKtot = 487805.2254 EPtot = -2132100.9599 BOND = 20825.9647 ANGLE = 54483.3979 DIHED = 76027.4370 1-4 NB = 25163.5839 1-4 EEL = 341002.2701 VDWAALS = 231309.8687 EELEC = -2880913.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 87926.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644297.6614 EKtot = 487406.3496 EPtot = -2131704.0110 BOND = 20585.7543 ANGLE = 54679.4804 DIHED = 76212.7768 1-4 NB = 25213.6426 1-4 EEL = 341284.1333 VDWAALS = 231284.1559 EELEC = -2880963.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 87927.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644295.0461 EKtot = 487343.9632 EPtot = -2131639.0093 BOND = 20681.6252 ANGLE = 54569.1629 DIHED = 76048.8535 1-4 NB = 25215.3512 1-4 EEL = 341038.2758 VDWAALS = 230852.0368 EELEC = -2880044.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 87928.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644293.4518 EKtot = 487442.3705 EPtot = -2131735.8223 BOND = 20603.9099 ANGLE = 54602.6440 DIHED = 76325.5369 1-4 NB = 25220.7260 1-4 EEL = 341345.2746 VDWAALS = 229535.1620 EELEC = -2879369.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 87929.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644293.3940 EKtot = 487535.4882 EPtot = -2131828.8822 BOND = 20403.9972 ANGLE = 54696.0608 DIHED = 76249.5556 1-4 NB = 25315.6986 1-4 EEL = 341395.8292 VDWAALS = 230225.6422 EELEC = -2880115.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 87930.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644292.3754 EKtot = 487206.8626 EPtot = -2131499.2380 BOND = 20570.0375 ANGLE = 54284.5191 DIHED = 76295.4444 1-4 NB = 25246.0834 1-4 EEL = 341239.2690 VDWAALS = 230477.0393 EELEC = -2879611.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 87931.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644293.2956 EKtot = 487691.7845 EPtot = -2131985.0801 BOND = 20493.1717 ANGLE = 54260.6307 DIHED = 76295.6943 1-4 NB = 25257.7472 1-4 EEL = 341217.0051 VDWAALS = 230850.5027 EELEC = -2880359.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 87932.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644294.6223 EKtot = 487267.3070 EPtot = -2131561.9293 BOND = 20586.6870 ANGLE = 54267.3947 DIHED = 76362.7029 1-4 NB = 25285.8452 1-4 EEL = 341409.4078 VDWAALS = 230423.7601 EELEC = -2879897.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 87933.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644296.5054 EKtot = 487888.6904 EPtot = -2132185.1957 BOND = 20740.1089 ANGLE = 54244.7860 DIHED = 76219.8472 1-4 NB = 25292.2106 1-4 EEL = 341314.3082 VDWAALS = 230987.2720 EELEC = -2880983.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 87934.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644288.5121 EKtot = 487415.0769 EPtot = -2131703.5890 BOND = 20429.2590 ANGLE = 54489.1439 DIHED = 76179.9583 1-4 NB = 25264.6856 1-4 EEL = 341201.5651 VDWAALS = 230194.6837 EELEC = -2879462.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 87935.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644300.5354 EKtot = 488026.3047 EPtot = -2132326.8400 BOND = 20537.7100 ANGLE = 54278.0013 DIHED = 76221.0568 1-4 NB = 25194.1778 1-4 EEL = 341074.7416 VDWAALS = 229217.5806 EELEC = -2878850.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 87936.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644294.6188 EKtot = 487752.7981 EPtot = -2132047.4168 BOND = 20562.2364 ANGLE = 54603.6668 DIHED = 76172.2548 1-4 NB = 25270.3310 1-4 EEL = 341124.8518 VDWAALS = 231680.4005 EELEC = -2881461.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 87937.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644294.7790 EKtot = 488405.1215 EPtot = -2132699.9005 BOND = 20433.8446 ANGLE = 54241.9235 DIHED = 76247.9258 1-4 NB = 25259.2743 1-4 EEL = 341304.7244 VDWAALS = 229863.3755 EELEC = -2880050.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 87938.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644301.0583 EKtot = 488446.0294 EPtot = -2132747.0877 BOND = 20449.4974 ANGLE = 54105.1782 DIHED = 76079.4924 1-4 NB = 25162.2459 1-4 EEL = 341084.0620 VDWAALS = 230800.0590 EELEC = -2880427.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 87939.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644293.3156 EKtot = 487529.5147 EPtot = -2131822.8303 BOND = 20288.4379 ANGLE = 54417.7644 DIHED = 76216.2007 1-4 NB = 25140.0651 1-4 EEL = 341340.5724 VDWAALS = 230331.2531 EELEC = -2879557.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 87940.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644298.8575 EKtot = 487855.7227 EPtot = -2132154.5802 BOND = 20525.1130 ANGLE = 54067.8205 DIHED = 76105.5977 1-4 NB = 25352.4309 1-4 EEL = 341251.2812 VDWAALS = 231444.7716 EELEC = -2880901.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 87941.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644292.6707 EKtot = 488285.1790 EPtot = -2132577.8497 BOND = 20567.6973 ANGLE = 54423.0111 DIHED = 76077.2428 1-4 NB = 25264.9259 1-4 EEL = 341323.4383 VDWAALS = 231110.0631 EELEC = -2881344.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 87942.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644289.5470 EKtot = 487704.4585 EPtot = -2131994.0054 BOND = 20573.4746 ANGLE = 54368.4911 DIHED = 76186.4092 1-4 NB = 25128.4372 1-4 EEL = 341088.8331 VDWAALS = 229855.8795 EELEC = -2879195.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 87943.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644289.4942 EKtot = 487757.6346 EPtot = -2132047.1288 BOND = 20666.6134 ANGLE = 54414.8309 DIHED = 76229.3605 1-4 NB = 25109.3589 1-4 EEL = 340884.3120 VDWAALS = 229719.5304 EELEC = -2879071.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 87944.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644293.8351 EKtot = 488057.7603 EPtot = -2132351.5954 BOND = 20491.8191 ANGLE = 54346.2119 DIHED = 76109.9310 1-4 NB = 25286.9361 1-4 EEL = 341182.3470 VDWAALS = 230870.1600 EELEC = -2880639.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 87945.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644289.2520 EKtot = 488312.4717 EPtot = -2132601.7237 BOND = 20644.4182 ANGLE = 54220.2265 DIHED = 76199.3975 1-4 NB = 25127.8763 1-4 EEL = 341146.2034 VDWAALS = 230608.6570 EELEC = -2880548.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 87946.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644296.5714 EKtot = 487431.9605 EPtot = -2131728.5319 BOND = 20684.1393 ANGLE = 54034.0931 DIHED = 76348.6011 1-4 NB = 25210.0896 1-4 EEL = 341425.6675 VDWAALS = 231405.7845 EELEC = -2880836.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 87947.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644298.8865 EKtot = 488219.5485 EPtot = -2132518.4350 BOND = 20530.1767 ANGLE = 54247.0886 DIHED = 76176.6446 1-4 NB = 25158.6672 1-4 EEL = 341367.2490 VDWAALS = 231932.1227 EELEC = -2881930.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 87948.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644295.4965 EKtot = 487475.0679 EPtot = -2131770.5644 BOND = 20504.8325 ANGLE = 54560.3750 DIHED = 76140.6759 1-4 NB = 25162.3656 1-4 EEL = 341427.9121 VDWAALS = 231211.8701 EELEC = -2880778.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 87949.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644294.1058 EKtot = 487108.2764 EPtot = -2131402.3822 BOND = 20602.1942 ANGLE = 54401.1950 DIHED = 76100.2345 1-4 NB = 25216.1336 1-4 EEL = 341025.4368 VDWAALS = 230471.8784 EELEC = -2879219.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 87950.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644291.7439 EKtot = 488144.4295 EPtot = -2132436.1733 BOND = 20756.8160 ANGLE = 54727.0354 DIHED = 76211.5891 1-4 NB = 25248.7773 1-4 EEL = 341268.9437 VDWAALS = 230236.1859 EELEC = -2880885.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 87951.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644296.2399 EKtot = 487594.9635 EPtot = -2131891.2034 BOND = 20782.3279 ANGLE = 54619.8466 DIHED = 76085.1717 1-4 NB = 25205.4041 1-4 EEL = 341253.7162 VDWAALS = 229136.7154 EELEC = -2878974.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 87952.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644298.5947 EKtot = 487443.9806 EPtot = -2131742.5753 BOND = 20682.6462 ANGLE = 54188.2789 DIHED = 76285.2494 1-4 NB = 25248.0840 1-4 EEL = 341338.4434 VDWAALS = 230275.8978 EELEC = -2879761.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 87953.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644296.6914 EKtot = 487989.1654 EPtot = -2132285.8568 BOND = 20508.7322 ANGLE = 54479.1077 DIHED = 76213.4692 1-4 NB = 25325.8684 1-4 EEL = 341205.9495 VDWAALS = 230777.4761 EELEC = -2880796.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 87954.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644295.1539 EKtot = 488727.2986 EPtot = -2133022.4525 BOND = 20747.4461 ANGLE = 54545.1201 DIHED = 76006.9474 1-4 NB = 25096.1007 1-4 EEL = 341057.0901 VDWAALS = 230020.7110 EELEC = -2880495.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 87955.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644298.9884 EKtot = 487760.2024 EPtot = -2132059.1908 BOND = 20729.7835 ANGLE = 54133.4098 DIHED = 76257.5253 1-4 NB = 25200.9292 1-4 EEL = 341001.4500 VDWAALS = 230451.4298 EELEC = -2879833.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 87956.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644294.6969 EKtot = 487543.2657 EPtot = -2131837.9626 BOND = 20489.6994 ANGLE = 54320.2511 DIHED = 76090.6788 1-4 NB = 25252.0822 1-4 EEL = 341170.1107 VDWAALS = 230413.3155 EELEC = -2879574.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 87957.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644294.4159 EKtot = 487232.7058 EPtot = -2131527.1218 BOND = 20602.8114 ANGLE = 54456.8806 DIHED = 76183.3158 1-4 NB = 25291.7174 1-4 EEL = 341318.9706 VDWAALS = 228517.2252 EELEC = -2877898.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 87958.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644294.3193 EKtot = 488313.6395 EPtot = -2132607.9588 BOND = 20645.0946 ANGLE = 54492.8399 DIHED = 76230.6980 1-4 NB = 25290.2929 1-4 EEL = 341350.4743 VDWAALS = 231349.7519 EELEC = -2881967.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 87959.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644294.5444 EKtot = 487246.5630 EPtot = -2131541.1074 BOND = 20529.6064 ANGLE = 54545.3195 DIHED = 76238.3576 1-4 NB = 25221.8837 1-4 EEL = 341440.6979 VDWAALS = 230406.6184 EELEC = -2879923.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 87960.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644297.4999 EKtot = 487791.2609 EPtot = -2132088.7608 BOND = 20544.3993 ANGLE = 54113.3737 DIHED = 76132.3145 1-4 NB = 25271.6298 1-4 EEL = 341386.8981 VDWAALS = 231758.2422 EELEC = -2881295.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 87961.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644296.5771 EKtot = 487299.5632 EPtot = -2131596.1403 BOND = 20531.2766 ANGLE = 54109.3104 DIHED = 76300.8519 1-4 NB = 25239.5239 1-4 EEL = 341176.2886 VDWAALS = 230616.3222 EELEC = -2879569.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 87962.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644293.4203 EKtot = 487282.9458 EPtot = -2131576.3661 BOND = 20469.3499 ANGLE = 54538.9896 DIHED = 76203.2091 1-4 NB = 25158.9836 1-4 EEL = 341053.2755 VDWAALS = 231114.2726 EELEC = -2880114.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 87963.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644295.2152 EKtot = 487721.8992 EPtot = -2132017.1144 BOND = 20520.5517 ANGLE = 54193.9168 DIHED = 76200.3477 1-4 NB = 25411.9928 1-4 EEL = 341456.7153 VDWAALS = 231852.4983 EELEC = -2881653.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 87964.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644295.4554 EKtot = 487916.7649 EPtot = -2132212.2203 BOND = 20454.3334 ANGLE = 54061.6855 DIHED = 76189.5725 1-4 NB = 25213.9204 1-4 EEL = 341149.4942 VDWAALS = 231645.8030 EELEC = -2880927.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 87965.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644293.3141 EKtot = 487915.8269 EPtot = -2132209.1410 BOND = 20483.6937 ANGLE = 54099.0807 DIHED = 76248.1835 1-4 NB = 25165.9355 1-4 EEL = 341076.4502 VDWAALS = 229519.9800 EELEC = -2878802.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 87966.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644295.9596 EKtot = 487973.7093 EPtot = -2132269.6689 BOND = 20511.3367 ANGLE = 54316.4739 DIHED = 76186.5235 1-4 NB = 25246.8397 1-4 EEL = 341042.8700 VDWAALS = 231037.5734 EELEC = -2880611.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 87967.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644295.6830 EKtot = 487787.5773 EPtot = -2132083.2604 BOND = 20289.1804 ANGLE = 54291.2150 DIHED = 76147.4533 1-4 NB = 25302.5950 1-4 EEL = 341433.2096 VDWAALS = 230479.4623 EELEC = -2880026.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 87968.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644294.3799 EKtot = 487954.8587 EPtot = -2132249.2386 BOND = 20415.3839 ANGLE = 54434.8922 DIHED = 76118.2063 1-4 NB = 25189.3171 1-4 EEL = 340867.1994 VDWAALS = 231502.0214 EELEC = -2880776.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 87969.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644290.6844 EKtot = 487944.7557 EPtot = -2132235.4400 BOND = 20344.2711 ANGLE = 54366.5484 DIHED = 76166.4392 1-4 NB = 25248.7088 1-4 EEL = 341188.3892 VDWAALS = 230430.5173 EELEC = -2879980.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 87970.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644292.6642 EKtot = 488027.5338 EPtot = -2132320.1980 BOND = 20402.6931 ANGLE = 54431.5437 DIHED = 76157.4751 1-4 NB = 25130.3555 1-4 EEL = 340931.7857 VDWAALS = 232050.1919 EELEC = -2881424.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 87971.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644292.5617 EKtot = 487921.3306 EPtot = -2132213.8923 BOND = 20273.0226 ANGLE = 54333.4699 DIHED = 76150.0756 1-4 NB = 25186.2717 1-4 EEL = 341310.4000 VDWAALS = 231471.8847 EELEC = -2880939.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 87972.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644291.9897 EKtot = 487290.1303 EPtot = -2131582.1201 BOND = 20378.8531 ANGLE = 54105.6616 DIHED = 76315.9153 1-4 NB = 25273.4737 1-4 EEL = 341373.0186 VDWAALS = 230607.3433 EELEC = -2879636.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 87973.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644296.4039 EKtot = 488446.1678 EPtot = -2132742.5717 BOND = 20298.2130 ANGLE = 54312.5805 DIHED = 76245.7029 1-4 NB = 25322.4804 1-4 EEL = 341272.8938 VDWAALS = 230144.8044 EELEC = -2880339.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 87974.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644288.3065 EKtot = 488065.9758 EPtot = -2132354.2823 BOND = 20613.4540 ANGLE = 54298.2028 DIHED = 76068.7035 1-4 NB = 25275.5947 1-4 EEL = 341385.5597 VDWAALS = 229916.7723 EELEC = -2879912.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 87975.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644291.2547 EKtot = 487233.6884 EPtot = -2131524.9432 BOND = 20469.1050 ANGLE = 54158.3356 DIHED = 76378.4294 1-4 NB = 25143.2433 1-4 EEL = 341082.9553 VDWAALS = 230304.5937 EELEC = -2879061.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 87976.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644294.3339 EKtot = 488193.7514 EPtot = -2132488.0853 BOND = 20462.8545 ANGLE = 54564.5444 DIHED = 76226.0444 1-4 NB = 25259.6788 1-4 EEL = 341037.8263 VDWAALS = 230870.9449 EELEC = -2880909.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 87977.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644294.4030 EKtot = 487520.3073 EPtot = -2131814.7103 BOND = 20449.2986 ANGLE = 54539.5662 DIHED = 76196.1878 1-4 NB = 25211.3390 1-4 EEL = 341410.8593 VDWAALS = 230326.9582 EELEC = -2879948.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 87978.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644296.2574 EKtot = 487699.9206 EPtot = -2131996.1780 BOND = 20443.1591 ANGLE = 53999.0500 DIHED = 76293.4145 1-4 NB = 25249.6503 1-4 EEL = 341497.4078 VDWAALS = 229644.4069 EELEC = -2879123.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 87979.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644293.3077 EKtot = 487736.0909 EPtot = -2132029.3986 BOND = 20375.9817 ANGLE = 54270.0168 DIHED = 76244.6495 1-4 NB = 25263.6924 1-4 EEL = 341342.9679 VDWAALS = 230711.4276 EELEC = -2880238.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 87980.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644294.9319 EKtot = 487763.5915 EPtot = -2132058.5234 BOND = 20414.3108 ANGLE = 54334.5494 DIHED = 76146.9985 1-4 NB = 25322.8233 1-4 EEL = 341453.1516 VDWAALS = 231599.8579 EELEC = -2881330.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 87981.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644289.9426 EKtot = 487261.2819 EPtot = -2131551.2244 BOND = 20515.4028 ANGLE = 54696.7203 DIHED = 76390.4400 1-4 NB = 25191.4861 1-4 EEL = 341290.6658 VDWAALS = 231062.8896 EELEC = -2880698.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 87982.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644296.7608 EKtot = 487797.8735 EPtot = -2132094.6343 BOND = 20293.7014 ANGLE = 54315.1367 DIHED = 76170.4853 1-4 NB = 25278.0800 1-4 EEL = 341162.2232 VDWAALS = 230491.3528 EELEC = -2879805.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 87983.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644292.8974 EKtot = 488101.3224 EPtot = -2132394.2198 BOND = 20463.6262 ANGLE = 54163.9520 DIHED = 76213.8557 1-4 NB = 25228.2671 1-4 EEL = 341063.3321 VDWAALS = 230934.8349 EELEC = -2880462.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 87984.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644290.7203 EKtot = 488083.7904 EPtot = -2132374.5107 BOND = 20531.9268 ANGLE = 54189.2060 DIHED = 76300.1838 1-4 NB = 25329.4000 1-4 EEL = 341327.6072 VDWAALS = 230418.7932 EELEC = -2880471.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 87985.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644298.4120 EKtot = 488126.7647 EPtot = -2132425.1767 BOND = 20387.2939 ANGLE = 54114.3431 DIHED = 76346.4676 1-4 NB = 25299.0389 1-4 EEL = 341360.4976 VDWAALS = 231116.1047 EELEC = -2881048.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 87986.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644289.3769 EKtot = 488351.3344 EPtot = -2132640.7113 BOND = 20509.9430 ANGLE = 54007.3652 DIHED = 76286.8496 1-4 NB = 25259.3855 1-4 EEL = 341155.8529 VDWAALS = 230510.9992 EELEC = -2880371.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 87987.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644292.0731 EKtot = 487597.3178 EPtot = -2131889.3909 BOND = 20435.5464 ANGLE = 54411.5958 DIHED = 76402.0647 1-4 NB = 25189.1875 1-4 EEL = 341074.1467 VDWAALS = 231013.3308 EELEC = -2880415.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 87988.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644294.9083 EKtot = 488166.5741 EPtot = -2132461.4824 BOND = 20469.2823 ANGLE = 54074.1647 DIHED = 76162.8955 1-4 NB = 25246.3314 1-4 EEL = 341249.0559 VDWAALS = 230705.1965 EELEC = -2880368.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 87989.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644292.6710 EKtot = 488115.3557 EPtot = -2132408.0268 BOND = 20332.5424 ANGLE = 54023.9782 DIHED = 76246.0030 1-4 NB = 25119.4686 1-4 EEL = 341395.6887 VDWAALS = 230405.1361 EELEC = -2879930.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 87990.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644288.9925 EKtot = 487550.3319 EPtot = -2131839.3244 BOND = 20653.5442 ANGLE = 54178.0117 DIHED = 76094.6422 1-4 NB = 25249.3151 1-4 EEL = 341297.9957 VDWAALS = 230821.3844 EELEC = -2880134.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 87991.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644293.2707 EKtot = 488439.5919 EPtot = -2132732.8626 BOND = 20567.7663 ANGLE = 54187.3084 DIHED = 76028.2053 1-4 NB = 25155.7975 1-4 EEL = 341288.9889 VDWAALS = 229980.1095 EELEC = -2879941.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 87992.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644296.9476 EKtot = 488247.6698 EPtot = -2132544.6175 BOND = 20496.3831 ANGLE = 54256.6491 DIHED = 76195.2822 1-4 NB = 25113.0328 1-4 EEL = 341250.5244 VDWAALS = 231335.2597 EELEC = -2881191.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 87993.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644294.5175 EKtot = 487149.5625 EPtot = -2131444.0800 BOND = 20425.0617 ANGLE = 54262.6748 DIHED = 76221.6085 1-4 NB = 25366.4297 1-4 EEL = 341293.5040 VDWAALS = 229556.1868 EELEC = -2878569.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 87994.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644294.5968 EKtot = 488098.9547 EPtot = -2132393.5515 BOND = 20450.9331 ANGLE = 54099.5692 DIHED = 76177.2283 1-4 NB = 25172.4679 1-4 EEL = 341214.1164 VDWAALS = 230336.8047 EELEC = -2879844.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 87995.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644287.9025 EKtot = 487103.5600 EPtot = -2131391.4625 BOND = 20646.9213 ANGLE = 54375.1066 DIHED = 76260.1706 1-4 NB = 25248.6505 1-4 EEL = 341001.7635 VDWAALS = 230205.5228 EELEC = -2879129.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 87996.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644292.3021 EKtot = 488070.3389 EPtot = -2132362.6410 BOND = 20608.2170 ANGLE = 54224.0125 DIHED = 76145.8487 1-4 NB = 25111.7244 1-4 EEL = 341197.5950 VDWAALS = 229664.3303 EELEC = -2879314.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 87997.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644290.3910 EKtot = 487656.0257 EPtot = -2131946.4168 BOND = 20330.5739 ANGLE = 54191.2343 DIHED = 75981.9791 1-4 NB = 25295.0277 1-4 EEL = 341557.5109 VDWAALS = 231522.4812 EELEC = -2880825.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 87998.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644284.5474 EKtot = 486998.4069 EPtot = -2131282.9544 BOND = 20737.5181 ANGLE = 54211.4291 DIHED = 76078.8029 1-4 NB = 25104.1692 1-4 EEL = 341138.1489 VDWAALS = 230581.1122 EELEC = -2879134.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 87999.000 TEMP(K) = 319.70 PRESS = 0.0 Etot = -1644292.8424 EKtot = 489053.0998 EPtot = -2133345.9423 BOND = 20262.0206 ANGLE = 54268.2497 DIHED = 76057.2346 1-4 NB = 25260.0051 1-4 EEL = 341322.7056 VDWAALS = 230575.6660 EELEC = -2881091.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 88000.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644296.1468 EKtot = 488102.1945 EPtot = -2132398.3413 BOND = 20575.6153 ANGLE = 53912.5506 DIHED = 76224.9363 1-4 NB = 25284.5226 1-4 EEL = 341067.6510 VDWAALS = 230441.1558 EELEC = -2879904.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 88001.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644295.4473 EKtot = 488797.1135 EPtot = -2133092.5607 BOND = 20667.4065 ANGLE = 53917.2475 DIHED = 76101.5197 1-4 NB = 25248.2447 1-4 EEL = 341583.8114 VDWAALS = 230288.4189 EELEC = -2880899.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 88002.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644292.2229 EKtot = 488144.3296 EPtot = -2132436.5525 BOND = 20619.1739 ANGLE = 54363.4505 DIHED = 76088.8004 1-4 NB = 25185.2136 1-4 EEL = 341176.3727 VDWAALS = 230982.3457 EELEC = -2880851.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 88003.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644296.5954 EKtot = 487986.1437 EPtot = -2132282.7391 BOND = 20395.7630 ANGLE = 54058.2937 DIHED = 76248.9868 1-4 NB = 25242.5469 1-4 EEL = 341259.4734 VDWAALS = 231884.9898 EELEC = -2881372.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 88004.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644288.6112 EKtot = 487690.5014 EPtot = -2131979.1126 BOND = 20543.0376 ANGLE = 54372.5556 DIHED = 76282.5163 1-4 NB = 25135.7657 1-4 EEL = 341205.5475 VDWAALS = 230791.7041 EELEC = -2880310.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 88005.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644286.1292 EKtot = 488573.1039 EPtot = -2132859.2331 BOND = 20478.3136 ANGLE = 54287.0715 DIHED = 76381.8249 1-4 NB = 25227.9016 1-4 EEL = 341163.4358 VDWAALS = 230500.9873 EELEC = -2880898.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 88006.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644288.4495 EKtot = 487488.3317 EPtot = -2131776.7812 BOND = 20686.4282 ANGLE = 54491.4943 DIHED = 76019.4835 1-4 NB = 25302.5559 1-4 EEL = 341186.0892 VDWAALS = 230509.5765 EELEC = -2879972.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 88007.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644289.6365 EKtot = 487930.3487 EPtot = -2132219.9852 BOND = 20404.9822 ANGLE = 54486.2965 DIHED = 76138.1627 1-4 NB = 25254.3406 1-4 EEL = 341374.9537 VDWAALS = 230891.4169 EELEC = -2880770.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 88008.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644289.9524 EKtot = 487059.9932 EPtot = -2131349.9456 BOND = 20596.2592 ANGLE = 54416.5733 DIHED = 76383.5125 1-4 NB = 25240.4949 1-4 EEL = 341184.7866 VDWAALS = 230740.7919 EELEC = -2879912.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 88009.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644294.6357 EKtot = 487877.6978 EPtot = -2132172.3336 BOND = 20415.6920 ANGLE = 54248.5727 DIHED = 76182.2597 1-4 NB = 25230.2403 1-4 EEL = 341355.8693 VDWAALS = 231102.2119 EELEC = -2880707.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 88010.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644296.1262 EKtot = 487610.3778 EPtot = -2131906.5040 BOND = 20388.5910 ANGLE = 54515.7079 DIHED = 76245.1478 1-4 NB = 25235.8709 1-4 EEL = 341160.1562 VDWAALS = 229436.4272 EELEC = -2878888.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 88011.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644296.6219 EKtot = 487847.4161 EPtot = -2132144.0380 BOND = 20388.8609 ANGLE = 54231.6467 DIHED = 76255.1658 1-4 NB = 25192.0009 1-4 EEL = 341505.9732 VDWAALS = 229627.0602 EELEC = -2879344.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 88012.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644297.6697 EKtot = 488504.0081 EPtot = -2132801.6778 BOND = 20595.6659 ANGLE = 54440.3934 DIHED = 76162.9490 1-4 NB = 25244.6466 1-4 EEL = 341227.4459 VDWAALS = 231108.5738 EELEC = -2881581.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 88013.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644295.4579 EKtot = 487481.3134 EPtot = -2131776.7713 BOND = 20577.0182 ANGLE = 54315.1766 DIHED = 76236.1439 1-4 NB = 25276.5554 1-4 EEL = 341221.6826 VDWAALS = 231450.0175 EELEC = -2880853.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 88014.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644284.1780 EKtot = 487345.8003 EPtot = -2131629.9783 BOND = 20464.5470 ANGLE = 54674.8991 DIHED = 76214.3640 1-4 NB = 25285.5741 1-4 EEL = 341425.8545 VDWAALS = 230718.9431 EELEC = -2880414.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 88015.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644296.6965 EKtot = 488497.1513 EPtot = -2132793.8478 BOND = 20437.0068 ANGLE = 54169.9479 DIHED = 76268.8013 1-4 NB = 25324.7325 1-4 EEL = 341148.3983 VDWAALS = 230666.9354 EELEC = -2880809.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 88016.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644291.0186 EKtot = 487814.5216 EPtot = -2132105.5402 BOND = 20506.0541 ANGLE = 54354.9521 DIHED = 76131.8065 1-4 NB = 25249.6573 1-4 EEL = 341452.3262 VDWAALS = 230311.1860 EELEC = -2880111.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 88017.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644296.1703 EKtot = 487638.6019 EPtot = -2131934.7722 BOND = 20547.4747 ANGLE = 54146.3344 DIHED = 76309.7915 1-4 NB = 25273.0136 1-4 EEL = 341325.5010 VDWAALS = 232234.0088 EELEC = -2881770.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 88018.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644289.4085 EKtot = 487531.7423 EPtot = -2131821.1508 BOND = 20395.4087 ANGLE = 54374.5209 DIHED = 76222.6963 1-4 NB = 25377.8735 1-4 EEL = 341535.2357 VDWAALS = 231570.8525 EELEC = -2881297.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 88019.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644290.7513 EKtot = 487869.6256 EPtot = -2132160.3768 BOND = 20386.5209 ANGLE = 54511.9323 DIHED = 76203.3113 1-4 NB = 25223.1263 1-4 EEL = 341129.4193 VDWAALS = 229750.2649 EELEC = -2879364.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 88020.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644293.9690 EKtot = 488684.5897 EPtot = -2132978.5587 BOND = 20269.2089 ANGLE = 54397.9929 DIHED = 76093.8370 1-4 NB = 25331.8313 1-4 EEL = 341313.4694 VDWAALS = 230583.6008 EELEC = -2880968.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 88021.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644292.2891 EKtot = 488258.4309 EPtot = -2132550.7200 BOND = 20657.1773 ANGLE = 54351.4500 DIHED = 76217.6327 1-4 NB = 25163.0399 1-4 EEL = 340958.8525 VDWAALS = 230494.7040 EELEC = -2880393.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 88022.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644290.9791 EKtot = 487351.1917 EPtot = -2131642.1708 BOND = 20658.2720 ANGLE = 54675.1286 DIHED = 76182.2945 1-4 NB = 25188.4461 1-4 EEL = 340810.0626 VDWAALS = 229911.0915 EELEC = -2879067.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 88023.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644290.5371 EKtot = 487562.2647 EPtot = -2131852.8018 BOND = 20539.1622 ANGLE = 54460.8911 DIHED = 76279.9751 1-4 NB = 25410.8351 1-4 EEL = 341477.9994 VDWAALS = 230891.5059 EELEC = -2880913.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 88024.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644289.4617 EKtot = 487440.5440 EPtot = -2131730.0058 BOND = 20328.0263 ANGLE = 54747.6460 DIHED = 76181.7581 1-4 NB = 25313.2951 1-4 EEL = 341430.9242 VDWAALS = 229916.6615 EELEC = -2879648.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 88025.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644294.2364 EKtot = 487861.1702 EPtot = -2132155.4066 BOND = 20404.1867 ANGLE = 54504.8851 DIHED = 76130.6051 1-4 NB = 25214.8114 1-4 EEL = 341082.1382 VDWAALS = 230518.8091 EELEC = -2880010.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 88026.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644290.8767 EKtot = 487148.3692 EPtot = -2131439.2459 BOND = 20493.7696 ANGLE = 54616.6289 DIHED = 76049.2483 1-4 NB = 25270.4546 1-4 EEL = 341236.2628 VDWAALS = 230383.7413 EELEC = -2879489.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 88027.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644290.0054 EKtot = 487619.4602 EPtot = -2131909.4656 BOND = 20495.7344 ANGLE = 54620.2050 DIHED = 76226.2787 1-4 NB = 25227.7450 1-4 EEL = 341267.2779 VDWAALS = 231308.4115 EELEC = -2881055.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 88028.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644298.9384 EKtot = 488571.5257 EPtot = -2132870.4640 BOND = 20365.5555 ANGLE = 54099.7989 DIHED = 76086.1536 1-4 NB = 25384.9791 1-4 EEL = 341390.8506 VDWAALS = 231416.4399 EELEC = -2881614.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 88029.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644293.6135 EKtot = 488385.0013 EPtot = -2132678.6147 BOND = 20520.3519 ANGLE = 54510.7126 DIHED = 76086.4769 1-4 NB = 25262.9379 1-4 EEL = 341342.3592 VDWAALS = 232058.9610 EELEC = -2882460.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 88030.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644292.6867 EKtot = 487537.7734 EPtot = -2131830.4601 BOND = 20460.8446 ANGLE = 54646.2716 DIHED = 76061.4507 1-4 NB = 25301.5901 1-4 EEL = 341227.2824 VDWAALS = 228858.9338 EELEC = -2878386.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 88031.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644294.5134 EKtot = 488052.5279 EPtot = -2132347.0413 BOND = 20382.6503 ANGLE = 54348.8357 DIHED = 76272.2003 1-4 NB = 25222.0807 1-4 EEL = 341015.8985 VDWAALS = 230877.6736 EELEC = -2880466.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 88032.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644298.7844 EKtot = 488447.5439 EPtot = -2132746.3283 BOND = 20529.6996 ANGLE = 54353.0710 DIHED = 76113.7162 1-4 NB = 25109.0153 1-4 EEL = 341416.3876 VDWAALS = 231252.8263 EELEC = -2881521.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 88033.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644297.2017 EKtot = 488544.9404 EPtot = -2132842.1421 BOND = 20422.3819 ANGLE = 54567.4842 DIHED = 76119.3962 1-4 NB = 25232.5849 1-4 EEL = 341191.8837 VDWAALS = 230627.7267 EELEC = -2881003.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 88034.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644296.1862 EKtot = 487896.6596 EPtot = -2132192.8458 BOND = 20498.1614 ANGLE = 54442.6022 DIHED = 76090.8192 1-4 NB = 25275.7761 1-4 EEL = 341441.7370 VDWAALS = 230630.4811 EELEC = -2880572.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 88035.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644299.8585 EKtot = 487448.5751 EPtot = -2131748.4336 BOND = 20395.8486 ANGLE = 54559.1303 DIHED = 76264.6619 1-4 NB = 25237.2759 1-4 EEL = 341478.4466 VDWAALS = 231252.5307 EELEC = -2880936.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 88036.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644297.1934 EKtot = 487606.0641 EPtot = -2131903.2575 BOND = 20450.1605 ANGLE = 54645.4796 DIHED = 76136.4274 1-4 NB = 25239.6519 1-4 EEL = 341173.8111 VDWAALS = 229994.3713 EELEC = -2879543.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 88037.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644298.3819 EKtot = 488065.1683 EPtot = -2132363.5502 BOND = 20467.7859 ANGLE = 54750.7417 DIHED = 76183.5038 1-4 NB = 25157.6511 1-4 EEL = 341129.1277 VDWAALS = 231114.7277 EELEC = -2881167.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 88038.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644297.7693 EKtot = 488617.3083 EPtot = -2132915.0776 BOND = 20584.8041 ANGLE = 54310.4107 DIHED = 76244.7690 1-4 NB = 25237.6787 1-4 EEL = 341102.8230 VDWAALS = 230979.6757 EELEC = -2881375.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 88039.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644290.4474 EKtot = 487631.5124 EPtot = -2131921.9599 BOND = 20363.5111 ANGLE = 54612.4049 DIHED = 76035.9029 1-4 NB = 25159.6868 1-4 EEL = 341105.9986 VDWAALS = 229915.4015 EELEC = -2879114.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 88040.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644294.5807 EKtot = 487654.2419 EPtot = -2131948.8225 BOND = 20654.4661 ANGLE = 54299.3338 DIHED = 76111.4078 1-4 NB = 25273.2287 1-4 EEL = 341069.5345 VDWAALS = 230760.7492 EELEC = -2880117.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 88041.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644292.4758 EKtot = 487592.0091 EPtot = -2131884.4849 BOND = 20384.8920 ANGLE = 54367.7450 DIHED = 76179.9591 1-4 NB = 25280.4005 1-4 EEL = 341245.1719 VDWAALS = 230221.0168 EELEC = -2879563.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 88042.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644298.4080 EKtot = 487625.5514 EPtot = -2131923.9594 BOND = 20734.0815 ANGLE = 54392.5468 DIHED = 76020.9755 1-4 NB = 25282.9577 1-4 EEL = 341282.2191 VDWAALS = 230299.1362 EELEC = -2879935.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 88043.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644298.8841 EKtot = 487437.1043 EPtot = -2131735.9884 BOND = 20752.6917 ANGLE = 54458.6386 DIHED = 76237.4139 1-4 NB = 25213.3738 1-4 EEL = 340982.5843 VDWAALS = 230433.8842 EELEC = -2879814.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 88044.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644297.7782 EKtot = 487818.8268 EPtot = -2132116.6050 BOND = 20445.7871 ANGLE = 54381.3159 DIHED = 76235.3658 1-4 NB = 25300.7421 1-4 EEL = 341410.4612 VDWAALS = 231032.2417 EELEC = -2880922.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 88045.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644295.3351 EKtot = 488731.8181 EPtot = -2133027.1533 BOND = 20329.7784 ANGLE = 54453.3661 DIHED = 76095.0868 1-4 NB = 25228.8047 1-4 EEL = 341253.5536 VDWAALS = 231236.8046 EELEC = -2881624.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 88046.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644297.9039 EKtot = 487583.9176 EPtot = -2131881.8215 BOND = 20338.0469 ANGLE = 54174.8870 DIHED = 76254.3860 1-4 NB = 25299.2519 1-4 EEL = 341494.5581 VDWAALS = 229823.8617 EELEC = -2879266.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 88047.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644286.6593 EKtot = 487837.2934 EPtot = -2132123.9527 BOND = 20502.9594 ANGLE = 54697.2500 DIHED = 76146.1081 1-4 NB = 25224.6196 1-4 EEL = 341228.3305 VDWAALS = 231995.6823 EELEC = -2881918.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 88048.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644283.6034 EKtot = 487832.4262 EPtot = -2132116.0296 BOND = 20383.1042 ANGLE = 54589.3362 DIHED = 76197.6558 1-4 NB = 25138.2821 1-4 EEL = 341186.6077 VDWAALS = 230060.0250 EELEC = -2879671.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 88049.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644289.1792 EKtot = 488368.0253 EPtot = -2132657.2045 BOND = 20694.4205 ANGLE = 54235.2099 DIHED = 76023.8793 1-4 NB = 25307.9365 1-4 EEL = 341301.0682 VDWAALS = 230400.7464 EELEC = -2880620.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 88050.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644284.8389 EKtot = 487800.5521 EPtot = -2132085.3910 BOND = 20635.7729 ANGLE = 54453.0881 DIHED = 76199.4183 1-4 NB = 25196.4041 1-4 EEL = 341357.2653 VDWAALS = 230467.1684 EELEC = -2880394.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 88051.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644288.4906 EKtot = 487712.4242 EPtot = -2132000.9149 BOND = 20651.4245 ANGLE = 54664.0659 DIHED = 76161.5110 1-4 NB = 25190.9576 1-4 EEL = 341271.0788 VDWAALS = 229717.8259 EELEC = -2879657.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 88052.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644288.3220 EKtot = 487662.4203 EPtot = -2131950.7423 BOND = 20515.0469 ANGLE = 54531.1459 DIHED = 76114.7477 1-4 NB = 25248.1576 1-4 EEL = 341132.3045 VDWAALS = 232136.6365 EELEC = -2881628.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 88053.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644292.4327 EKtot = 487929.2436 EPtot = -2132221.6763 BOND = 20342.7006 ANGLE = 54450.1156 DIHED = 76150.9446 1-4 NB = 25157.2362 1-4 EEL = 341156.2284 VDWAALS = 231013.2783 EELEC = -2880492.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 88054.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644290.0511 EKtot = 487602.9588 EPtot = -2131893.0099 BOND = 20677.4992 ANGLE = 54661.4397 DIHED = 76374.6269 1-4 NB = 25264.5223 1-4 EEL = 340987.5123 VDWAALS = 229897.4530 EELEC = -2879756.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 88055.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644293.9720 EKtot = 487341.2560 EPtot = -2131635.2280 BOND = 20516.7657 ANGLE = 54307.0877 DIHED = 76315.1305 1-4 NB = 25290.0283 1-4 EEL = 341417.6591 VDWAALS = 231410.7991 EELEC = -2880892.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 88056.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644298.8027 EKtot = 488269.8298 EPtot = -2132568.6325 BOND = 20410.3333 ANGLE = 54714.6948 DIHED = 76228.8257 1-4 NB = 25278.0504 1-4 EEL = 341213.0798 VDWAALS = 230665.4293 EELEC = -2881079.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 88057.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644292.5617 EKtot = 488188.3056 EPtot = -2132480.8674 BOND = 20481.9821 ANGLE = 54553.0182 DIHED = 76409.3971 1-4 NB = 25136.5039 1-4 EEL = 341294.0925 VDWAALS = 231498.7967 EELEC = -2881854.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 88058.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644293.0414 EKtot = 487803.2871 EPtot = -2132096.3284 BOND = 20471.7981 ANGLE = 54470.4964 DIHED = 76095.0624 1-4 NB = 25280.0370 1-4 EEL = 341141.0711 VDWAALS = 229911.6884 EELEC = -2879466.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 88059.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644294.6374 EKtot = 487696.1775 EPtot = -2131990.8150 BOND = 20555.5832 ANGLE = 54436.6823 DIHED = 76092.3834 1-4 NB = 25161.8864 1-4 EEL = 341430.2780 VDWAALS = 230908.8075 EELEC = -2880576.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 88060.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644293.5348 EKtot = 487164.5426 EPtot = -2131458.0774 BOND = 20646.0391 ANGLE = 54276.5134 DIHED = 76086.6069 1-4 NB = 25287.5301 1-4 EEL = 341320.1847 VDWAALS = 230788.3057 EELEC = -2879863.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 88061.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644292.7554 EKtot = 488021.1206 EPtot = -2132313.8760 BOND = 20671.6118 ANGLE = 54295.8229 DIHED = 76308.0784 1-4 NB = 25170.1025 1-4 EEL = 341262.7882 VDWAALS = 231617.0585 EELEC = -2881639.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 88062.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644292.2376 EKtot = 488250.2245 EPtot = -2132542.4621 BOND = 20484.2274 ANGLE = 54485.1303 DIHED = 76358.8707 1-4 NB = 25263.5856 1-4 EEL = 341042.1596 VDWAALS = 231600.3768 EELEC = -2881776.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 88063.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644293.1902 EKtot = 487705.3419 EPtot = -2131998.5321 BOND = 20694.4344 ANGLE = 54482.3722 DIHED = 76238.5052 1-4 NB = 25269.3702 1-4 EEL = 341227.6397 VDWAALS = 230587.3539 EELEC = -2880498.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 88064.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644290.8621 EKtot = 487832.9122 EPtot = -2132123.7742 BOND = 20696.3626 ANGLE = 54494.6233 DIHED = 76253.8942 1-4 NB = 25081.5239 1-4 EEL = 341073.6431 VDWAALS = 230219.8819 EELEC = -2879943.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 88065.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644296.4726 EKtot = 488339.0278 EPtot = -2132635.5005 BOND = 20585.8209 ANGLE = 54211.8518 DIHED = 76345.9344 1-4 NB = 25114.2705 1-4 EEL = 341114.0857 VDWAALS = 229994.0908 EELEC = -2880001.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 88066.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644291.5813 EKtot = 487416.2616 EPtot = -2131707.8429 BOND = 20418.3827 ANGLE = 54467.5750 DIHED = 76299.3022 1-4 NB = 25290.5103 1-4 EEL = 341064.7556 VDWAALS = 231135.1002 EELEC = -2880383.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 88067.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644285.6034 EKtot = 488211.3118 EPtot = -2132496.9153 BOND = 20484.1469 ANGLE = 54469.5886 DIHED = 76018.5713 1-4 NB = 25276.4797 1-4 EEL = 341064.2585 VDWAALS = 230951.9893 EELEC = -2880761.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 88068.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644293.6657 EKtot = 488499.5714 EPtot = -2132793.2371 BOND = 20401.1636 ANGLE = 54283.2379 DIHED = 76147.9771 1-4 NB = 25214.0489 1-4 EEL = 341098.9624 VDWAALS = 231501.8171 EELEC = -2881440.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 88069.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644286.7030 EKtot = 487101.7853 EPtot = -2131388.4883 BOND = 20500.8882 ANGLE = 54359.4601 DIHED = 76327.2835 1-4 NB = 25292.7868 1-4 EEL = 341243.8914 VDWAALS = 230645.1875 EELEC = -2879757.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 88070.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644282.8219 EKtot = 487583.5384 EPtot = -2131866.3602 BOND = 20594.5681 ANGLE = 54107.5284 DIHED = 76200.1764 1-4 NB = 25188.3524 1-4 EEL = 341242.6410 VDWAALS = 231588.5485 EELEC = -2880788.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 88071.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644289.4358 EKtot = 488259.5344 EPtot = -2132548.9702 BOND = 20325.7094 ANGLE = 54312.2705 DIHED = 76178.8536 1-4 NB = 25162.1737 1-4 EEL = 341163.1495 VDWAALS = 230545.7934 EELEC = -2880236.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 88072.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644289.8148 EKtot = 488169.0649 EPtot = -2132458.8798 BOND = 20323.0136 ANGLE = 54423.0587 DIHED = 76025.8969 1-4 NB = 25346.0550 1-4 EEL = 341298.7093 VDWAALS = 231454.6904 EELEC = -2881330.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 88073.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644292.7644 EKtot = 487551.9662 EPtot = -2131844.7306 BOND = 20432.4242 ANGLE = 54411.5348 DIHED = 76320.6805 1-4 NB = 25111.0979 1-4 EEL = 341021.4729 VDWAALS = 231798.2977 EELEC = -2880940.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 88074.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644294.0151 EKtot = 487240.7424 EPtot = -2131534.7575 BOND = 20463.7053 ANGLE = 54187.9232 DIHED = 76079.7954 1-4 NB = 25290.4504 1-4 EEL = 341001.6603 VDWAALS = 230964.2910 EELEC = -2879522.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 88075.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644291.8320 EKtot = 487094.2566 EPtot = -2131386.0886 BOND = 20482.8757 ANGLE = 54302.9342 DIHED = 76199.5804 1-4 NB = 25290.4308 1-4 EEL = 341076.7492 VDWAALS = 230682.0311 EELEC = -2879420.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 88076.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644296.0888 EKtot = 486955.0788 EPtot = -2131251.1675 BOND = 20565.5917 ANGLE = 54185.4472 DIHED = 76268.8171 1-4 NB = 25214.2438 1-4 EEL = 341127.6179 VDWAALS = 230827.4924 EELEC = -2879440.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 88077.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644295.9484 EKtot = 488447.5702 EPtot = -2132743.5185 BOND = 20476.0156 ANGLE = 54595.2060 DIHED = 76431.9422 1-4 NB = 25161.2623 1-4 EEL = 341172.4525 VDWAALS = 230553.9680 EELEC = -2881134.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 88078.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644291.8098 EKtot = 488762.2305 EPtot = -2133054.0402 BOND = 20603.6698 ANGLE = 54388.7947 DIHED = 76233.4231 1-4 NB = 25213.9924 1-4 EEL = 341289.9548 VDWAALS = 230671.3882 EELEC = -2881455.2631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 88079.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644293.9819 EKtot = 488685.0732 EPtot = -2132979.0551 BOND = 20520.1349 ANGLE = 54440.3589 DIHED = 76259.6087 1-4 NB = 25174.1035 1-4 EEL = 341089.1456 VDWAALS = 229867.6402 EELEC = -2880330.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 88080.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644288.7895 EKtot = 488512.8437 EPtot = -2132801.6332 BOND = 20554.0544 ANGLE = 54553.8499 DIHED = 76076.0374 1-4 NB = 25273.0704 1-4 EEL = 341300.9869 VDWAALS = 230133.8903 EELEC = -2880693.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 88081.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644293.0632 EKtot = 488696.0947 EPtot = -2132989.1578 BOND = 20549.4901 ANGLE = 54446.2239 DIHED = 76122.7276 1-4 NB = 25265.0229 1-4 EEL = 340989.3746 VDWAALS = 229219.4269 EELEC = -2879581.4239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 88082.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644300.6777 EKtot = 488659.5417 EPtot = -2132960.2194 BOND = 20361.6212 ANGLE = 54616.9542 DIHED = 76247.5451 1-4 NB = 25260.2044 1-4 EEL = 341207.8824 VDWAALS = 232083.8505 EELEC = -2882738.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 88083.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644297.0547 EKtot = 488071.4629 EPtot = -2132368.5176 BOND = 20600.0792 ANGLE = 54465.4415 DIHED = 76428.1664 1-4 NB = 25183.2686 1-4 EEL = 341172.6828 VDWAALS = 230591.0046 EELEC = -2880809.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 88084.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644292.2749 EKtot = 488040.7765 EPtot = -2132333.0515 BOND = 20673.5265 ANGLE = 54331.5845 DIHED = 76258.7031 1-4 NB = 25246.3963 1-4 EEL = 341054.4224 VDWAALS = 230510.7053 EELEC = -2880408.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 88085.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644290.4250 EKtot = 486723.5820 EPtot = -2131014.0070 BOND = 20583.4849 ANGLE = 54603.0522 DIHED = 76485.1994 1-4 NB = 25308.6118 1-4 EEL = 341271.1617 VDWAALS = 230623.3096 EELEC = -2879888.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 88086.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644298.5567 EKtot = 488116.0794 EPtot = -2132414.6361 BOND = 20763.0802 ANGLE = 54287.0343 DIHED = 76303.8370 1-4 NB = 25278.9487 1-4 EEL = 341284.7998 VDWAALS = 230694.5063 EELEC = -2881026.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 88087.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644296.9755 EKtot = 487962.4425 EPtot = -2132259.4181 BOND = 20491.3564 ANGLE = 54468.4706 DIHED = 76188.3754 1-4 NB = 25238.2121 1-4 EEL = 341018.5916 VDWAALS = 230866.3041 EELEC = -2880530.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 88088.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644292.7579 EKtot = 487983.2365 EPtot = -2132275.9945 BOND = 20500.0289 ANGLE = 54473.3838 DIHED = 76217.3744 1-4 NB = 25303.2086 1-4 EEL = 341526.6106 VDWAALS = 230210.1634 EELEC = -2880506.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 88089.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644294.1348 EKtot = 488809.4671 EPtot = -2133103.6019 BOND = 20497.6786 ANGLE = 54502.6836 DIHED = 76303.5495 1-4 NB = 25210.5262 1-4 EEL = 341144.7700 VDWAALS = 230798.6189 EELEC = -2881561.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 88090.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644295.8641 EKtot = 488221.8366 EPtot = -2132517.7006 BOND = 20603.4902 ANGLE = 54133.1934 DIHED = 76175.8370 1-4 NB = 25259.3107 1-4 EEL = 341372.8860 VDWAALS = 229544.7416 EELEC = -2879607.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 88091.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644281.9809 EKtot = 488542.2182 EPtot = -2132824.1991 BOND = 20463.4821 ANGLE = 54412.9548 DIHED = 76288.8597 1-4 NB = 25220.8819 1-4 EEL = 341363.4970 VDWAALS = 230828.2392 EELEC = -2881402.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 88092.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644285.3545 EKtot = 487863.7430 EPtot = -2132149.0974 BOND = 20626.4723 ANGLE = 54566.7553 DIHED = 76287.7622 1-4 NB = 25318.6145 1-4 EEL = 341318.2272 VDWAALS = 230413.3310 EELEC = -2880680.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 88093.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644286.2519 EKtot = 488171.7131 EPtot = -2132457.9651 BOND = 20524.1238 ANGLE = 54669.3802 DIHED = 76198.0482 1-4 NB = 25263.3222 1-4 EEL = 340969.1834 VDWAALS = 230537.2783 EELEC = -2880619.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 88094.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644283.2559 EKtot = 487625.6425 EPtot = -2131908.8984 BOND = 20513.4662 ANGLE = 54535.9505 DIHED = 76291.6581 1-4 NB = 25302.9552 1-4 EEL = 341008.4876 VDWAALS = 231749.3954 EELEC = -2881310.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 88095.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644291.7714 EKtot = 487919.5000 EPtot = -2132211.2714 BOND = 20456.6028 ANGLE = 54662.7061 DIHED = 76177.9236 1-4 NB = 25334.8529 1-4 EEL = 341071.7978 VDWAALS = 231085.5984 EELEC = -2881000.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 88096.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644293.0947 EKtot = 487633.1218 EPtot = -2131926.2165 BOND = 20432.6756 ANGLE = 54474.2913 DIHED = 76139.6724 1-4 NB = 25327.6018 1-4 EEL = 341055.0266 VDWAALS = 230244.2807 EELEC = -2879599.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 88097.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644288.0157 EKtot = 487764.0300 EPtot = -2132052.0456 BOND = 20571.1712 ANGLE = 54501.1330 DIHED = 76064.9050 1-4 NB = 25272.5595 1-4 EEL = 341143.5188 VDWAALS = 231632.7706 EELEC = -2881238.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 88098.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644290.0613 EKtot = 488207.7092 EPtot = -2132497.7705 BOND = 20498.2567 ANGLE = 54271.3092 DIHED = 76194.7544 1-4 NB = 25282.5227 1-4 EEL = 340945.3131 VDWAALS = 230286.2369 EELEC = -2879976.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 88099.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644293.0832 EKtot = 486732.6785 EPtot = -2131025.7617 BOND = 20617.6851 ANGLE = 54730.5420 DIHED = 76300.9261 1-4 NB = 25228.5813 1-4 EEL = 341308.5240 VDWAALS = 229921.8520 EELEC = -2879133.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 88100.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644292.5998 EKtot = 488529.1009 EPtot = -2132821.7007 BOND = 20407.5219 ANGLE = 54464.8818 DIHED = 76186.0761 1-4 NB = 25179.0632 1-4 EEL = 341076.8610 VDWAALS = 230393.6931 EELEC = -2880529.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 88101.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644291.3291 EKtot = 488034.8941 EPtot = -2132326.2233 BOND = 20556.0620 ANGLE = 54475.7681 DIHED = 76165.5303 1-4 NB = 25260.8752 1-4 EEL = 341202.9879 VDWAALS = 230549.8835 EELEC = -2880537.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 88102.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644293.0302 EKtot = 488075.9219 EPtot = -2132368.9521 BOND = 20637.1067 ANGLE = 54445.0475 DIHED = 76049.6815 1-4 NB = 25084.5688 1-4 EEL = 340819.0376 VDWAALS = 230120.0995 EELEC = -2879524.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 88103.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644292.8600 EKtot = 488055.1071 EPtot = -2132347.9671 BOND = 20462.4428 ANGLE = 54462.2727 DIHED = 76377.2519 1-4 NB = 25152.2660 1-4 EEL = 341120.3026 VDWAALS = 231774.7637 EELEC = -2881697.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 88104.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644290.8440 EKtot = 488136.4476 EPtot = -2132427.2916 BOND = 20443.4223 ANGLE = 54581.1648 DIHED = 76154.6607 1-4 NB = 25356.6950 1-4 EEL = 341324.3703 VDWAALS = 230571.5051 EELEC = -2880859.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 88105.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644294.9032 EKtot = 487598.8552 EPtot = -2131893.7584 BOND = 20536.6165 ANGLE = 54240.2166 DIHED = 76194.3992 1-4 NB = 25240.4639 1-4 EEL = 341036.4245 VDWAALS = 230411.6520 EELEC = -2879553.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 88106.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644297.9015 EKtot = 488102.3269 EPtot = -2132400.2284 BOND = 20616.1485 ANGLE = 54570.6949 DIHED = 76210.8932 1-4 NB = 25192.0302 1-4 EEL = 341060.7370 VDWAALS = 231548.7993 EELEC = -2881599.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 88107.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644299.2232 EKtot = 488074.5537 EPtot = -2132373.7769 BOND = 20695.4385 ANGLE = 54405.2852 DIHED = 76144.0450 1-4 NB = 25311.9178 1-4 EEL = 341273.9569 VDWAALS = 231076.8504 EELEC = -2881281.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 88108.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644301.3012 EKtot = 488410.7547 EPtot = -2132712.0560 BOND = 20526.0454 ANGLE = 54390.8042 DIHED = 76087.8986 1-4 NB = 25191.3729 1-4 EEL = 341019.1533 VDWAALS = 230717.6879 EELEC = -2880645.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 88109.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644295.8789 EKtot = 488029.7393 EPtot = -2132325.6182 BOND = 20509.2983 ANGLE = 54543.7477 DIHED = 76205.9324 1-4 NB = 25184.0165 1-4 EEL = 341095.2131 VDWAALS = 230315.3626 EELEC = -2880179.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 88110.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644295.1092 EKtot = 488148.2701 EPtot = -2132443.3793 BOND = 20286.3642 ANGLE = 54567.5713 DIHED = 76268.9271 1-4 NB = 25429.3137 1-4 EEL = 341436.0530 VDWAALS = 229602.5497 EELEC = -2880034.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 88111.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644295.2332 EKtot = 487705.7282 EPtot = -2132000.9614 BOND = 20335.9637 ANGLE = 54193.0962 DIHED = 76077.3183 1-4 NB = 25339.7647 1-4 EEL = 341302.5299 VDWAALS = 231607.9021 EELEC = -2880857.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 88112.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644293.6991 EKtot = 487931.0557 EPtot = -2132224.7548 BOND = 20424.3442 ANGLE = 54302.3303 DIHED = 76070.7281 1-4 NB = 25273.7067 1-4 EEL = 341221.3645 VDWAALS = 231261.7169 EELEC = -2880778.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 88113.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644292.5389 EKtot = 487656.0034 EPtot = -2131948.5424 BOND = 20557.3456 ANGLE = 54358.2618 DIHED = 76205.2949 1-4 NB = 25233.0964 1-4 EEL = 341124.3744 VDWAALS = 231639.0436 EELEC = -2881065.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 88114.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644297.3555 EKtot = 487636.8241 EPtot = -2131934.1796 BOND = 20476.5162 ANGLE = 54214.4782 DIHED = 76047.7082 1-4 NB = 25397.8656 1-4 EEL = 341342.1195 VDWAALS = 230888.2417 EELEC = -2880301.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 88115.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644289.9484 EKtot = 487100.1125 EPtot = -2131390.0608 BOND = 20585.7446 ANGLE = 54509.9319 DIHED = 76247.7891 1-4 NB = 25281.6077 1-4 EEL = 341072.3328 VDWAALS = 231079.2120 EELEC = -2880166.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 88116.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644289.4524 EKtot = 488082.5137 EPtot = -2132371.9661 BOND = 20520.1666 ANGLE = 54589.9218 DIHED = 76151.0366 1-4 NB = 25173.9502 1-4 EEL = 340935.5176 VDWAALS = 230250.5878 EELEC = -2879993.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 88117.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644289.8118 EKtot = 488603.5933 EPtot = -2132893.4050 BOND = 20628.6506 ANGLE = 54388.3969 DIHED = 76158.8887 1-4 NB = 25351.8315 1-4 EEL = 341425.1739 VDWAALS = 231558.9746 EELEC = -2882405.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 88118.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644293.6271 EKtot = 487920.3088 EPtot = -2132213.9358 BOND = 20377.5579 ANGLE = 54601.0925 DIHED = 76220.2639 1-4 NB = 25273.1966 1-4 EEL = 341264.4254 VDWAALS = 230867.5890 EELEC = -2880818.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 88119.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644288.2577 EKtot = 487485.5249 EPtot = -2131773.7826 BOND = 20580.3813 ANGLE = 54431.5157 DIHED = 76175.3156 1-4 NB = 25180.4025 1-4 EEL = 341083.2024 VDWAALS = 231012.6078 EELEC = -2880237.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 88120.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644299.2914 EKtot = 487794.0885 EPtot = -2132093.3799 BOND = 20539.3932 ANGLE = 54247.0168 DIHED = 76195.1944 1-4 NB = 25340.3293 1-4 EEL = 341307.9089 VDWAALS = 230553.9699 EELEC = -2880277.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 88121.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644299.0661 EKtot = 488395.5786 EPtot = -2132694.6447 BOND = 20506.9347 ANGLE = 54447.9504 DIHED = 76123.9220 1-4 NB = 25265.9001 1-4 EEL = 341161.5664 VDWAALS = 230955.2310 EELEC = -2881156.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 88122.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644293.2679 EKtot = 488212.9585 EPtot = -2132506.2265 BOND = 20582.3258 ANGLE = 54313.1557 DIHED = 76112.6425 1-4 NB = 25242.6705 1-4 EEL = 341324.1755 VDWAALS = 230793.5547 EELEC = -2880874.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 88123.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644292.9063 EKtot = 487650.9871 EPtot = -2131943.8934 BOND = 20425.9449 ANGLE = 54499.9427 DIHED = 76165.8456 1-4 NB = 25209.0070 1-4 EEL = 341132.2428 VDWAALS = 231130.7495 EELEC = -2880507.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 88124.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644291.8493 EKtot = 487896.0912 EPtot = -2132187.9405 BOND = 20617.5905 ANGLE = 54937.4588 DIHED = 76090.1107 1-4 NB = 25249.5303 1-4 EEL = 341076.3385 VDWAALS = 230500.3280 EELEC = -2880659.2973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 88125.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644290.5883 EKtot = 486751.7274 EPtot = -2131042.3157 BOND = 20630.1661 ANGLE = 54594.4867 DIHED = 76329.3829 1-4 NB = 25256.9223 1-4 EEL = 341157.3047 VDWAALS = 229660.4004 EELEC = -2878670.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 88126.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644296.8219 EKtot = 488973.6233 EPtot = -2133270.4452 BOND = 20424.8663 ANGLE = 54372.1886 DIHED = 76206.3061 1-4 NB = 25253.5116 1-4 EEL = 341316.9687 VDWAALS = 230541.3726 EELEC = -2881385.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 88127.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644294.5080 EKtot = 488507.2706 EPtot = -2132801.7786 BOND = 20462.1548 ANGLE = 54365.4740 DIHED = 76315.6718 1-4 NB = 25214.1685 1-4 EEL = 341059.7655 VDWAALS = 230875.7272 EELEC = -2881094.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 88128.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644288.3703 EKtot = 487376.1393 EPtot = -2131664.5096 BOND = 20656.3829 ANGLE = 54382.3891 DIHED = 76336.7957 1-4 NB = 25227.6714 1-4 EEL = 341285.3969 VDWAALS = 231585.0440 EELEC = -2881138.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 88129.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644294.1607 EKtot = 487673.4271 EPtot = -2131967.5878 BOND = 20472.1486 ANGLE = 54424.8484 DIHED = 76202.0551 1-4 NB = 25338.4769 1-4 EEL = 341246.3722 VDWAALS = 229755.9818 EELEC = -2879407.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 88130.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644291.2386 EKtot = 488182.3660 EPtot = -2132473.6046 BOND = 20596.0006 ANGLE = 54514.5106 DIHED = 76340.6676 1-4 NB = 25204.8849 1-4 EEL = 341173.1167 VDWAALS = 230433.6637 EELEC = -2880736.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 88131.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644287.5657 EKtot = 487508.1425 EPtot = -2131795.7082 BOND = 20491.9907 ANGLE = 54535.4296 DIHED = 76203.2657 1-4 NB = 25207.3809 1-4 EEL = 341134.6056 VDWAALS = 229490.9906 EELEC = -2878859.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 88132.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644290.4090 EKtot = 488013.9633 EPtot = -2132304.3723 BOND = 20490.2060 ANGLE = 54202.0722 DIHED = 76115.3328 1-4 NB = 25293.6575 1-4 EEL = 341295.6206 VDWAALS = 229918.4283 EELEC = -2879619.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 88133.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644291.4381 EKtot = 487043.0164 EPtot = -2131334.4545 BOND = 20437.3183 ANGLE = 54715.8170 DIHED = 76219.0314 1-4 NB = 25224.3827 1-4 EEL = 340991.7392 VDWAALS = 230356.6184 EELEC = -2879279.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 88134.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644288.5802 EKtot = 487394.9722 EPtot = -2131683.5523 BOND = 20338.3031 ANGLE = 54848.6760 DIHED = 76144.8946 1-4 NB = 25232.4967 1-4 EEL = 341122.6141 VDWAALS = 230981.6925 EELEC = -2880352.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 88135.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644290.8686 EKtot = 488001.0381 EPtot = -2132291.9067 BOND = 20273.8192 ANGLE = 54463.2780 DIHED = 76333.9887 1-4 NB = 25302.2509 1-4 EEL = 341304.4159 VDWAALS = 230967.6672 EELEC = -2880937.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 88136.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644296.2315 EKtot = 487809.1946 EPtot = -2132105.4261 BOND = 20338.6854 ANGLE = 54599.9765 DIHED = 76266.4888 1-4 NB = 25272.3862 1-4 EEL = 341058.3372 VDWAALS = 230249.3561 EELEC = -2879890.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 88137.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644296.2785 EKtot = 487875.1223 EPtot = -2132171.4008 BOND = 20223.0895 ANGLE = 54674.7901 DIHED = 76239.7851 1-4 NB = 25142.7642 1-4 EEL = 340795.2021 VDWAALS = 230858.8035 EELEC = -2880105.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 88138.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644290.1344 EKtot = 488113.1047 EPtot = -2132403.2391 BOND = 20434.3758 ANGLE = 54656.3180 DIHED = 75933.1922 1-4 NB = 25190.1255 1-4 EEL = 341210.7351 VDWAALS = 230509.1138 EELEC = -2880337.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 88139.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644291.0089 EKtot = 487968.5788 EPtot = -2132259.5877 BOND = 20567.1152 ANGLE = 54188.6227 DIHED = 76137.2072 1-4 NB = 25497.3715 1-4 EEL = 341436.8403 VDWAALS = 230705.3311 EELEC = -2880792.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 88140.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644287.0847 EKtot = 487205.2679 EPtot = -2131492.3525 BOND = 20490.3664 ANGLE = 54560.1974 DIHED = 76373.1304 1-4 NB = 25244.9036 1-4 EEL = 341005.6317 VDWAALS = 229904.7210 EELEC = -2879071.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 88141.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644289.7085 EKtot = 487892.4590 EPtot = -2132182.1674 BOND = 20527.1607 ANGLE = 54391.4846 DIHED = 76183.8798 1-4 NB = 25209.5906 1-4 EEL = 340916.8489 VDWAALS = 230077.5870 EELEC = -2879488.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 88142.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644291.3833 EKtot = 488577.6073 EPtot = -2132868.9906 BOND = 20616.6116 ANGLE = 54414.3407 DIHED = 76155.9281 1-4 NB = 25204.0829 1-4 EEL = 341249.4189 VDWAALS = 233452.1456 EELEC = -2883961.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 88143.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644291.0553 EKtot = 487958.8414 EPtot = -2132249.8968 BOND = 20343.5276 ANGLE = 54524.8417 DIHED = 76183.6695 1-4 NB = 25204.1905 1-4 EEL = 341218.5705 VDWAALS = 230986.8132 EELEC = -2880711.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 88144.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644298.7217 EKtot = 487219.3484 EPtot = -2131518.0701 BOND = 20537.7127 ANGLE = 54181.7788 DIHED = 76304.2421 1-4 NB = 25247.6058 1-4 EEL = 341229.1284 VDWAALS = 230100.1556 EELEC = -2879118.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 88145.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644295.6551 EKtot = 487495.6759 EPtot = -2131791.3310 BOND = 20478.1617 ANGLE = 54102.7427 DIHED = 76073.9164 1-4 NB = 25386.5639 1-4 EEL = 341688.8438 VDWAALS = 229286.9720 EELEC = -2878808.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 88146.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644289.0107 EKtot = 487712.6741 EPtot = -2132001.6847 BOND = 20534.8668 ANGLE = 54514.2394 DIHED = 76115.3506 1-4 NB = 25206.4334 1-4 EEL = 340915.8093 VDWAALS = 232386.8973 EELEC = -2881675.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 88147.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644293.1534 EKtot = 487711.3309 EPtot = -2132004.4843 BOND = 20448.5864 ANGLE = 54523.9400 DIHED = 76045.2475 1-4 NB = 25227.7069 1-4 EEL = 340914.4965 VDWAALS = 230510.6006 EELEC = -2879675.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 88148.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644290.0738 EKtot = 487868.0222 EPtot = -2132158.0960 BOND = 20527.4917 ANGLE = 54191.5863 DIHED = 76219.2740 1-4 NB = 25154.6015 1-4 EEL = 341198.9985 VDWAALS = 230306.3319 EELEC = -2879756.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 88149.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644292.3436 EKtot = 487538.6907 EPtot = -2131831.0343 BOND = 20440.6262 ANGLE = 54600.4607 DIHED = 76138.1785 1-4 NB = 25215.2876 1-4 EEL = 341029.7108 VDWAALS = 231118.1050 EELEC = -2880373.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 88150.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644286.8814 EKtot = 487917.6400 EPtot = -2132204.5214 BOND = 20610.7864 ANGLE = 54398.8927 DIHED = 76071.6318 1-4 NB = 25089.2754 1-4 EEL = 340965.7968 VDWAALS = 231097.5549 EELEC = -2880438.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 88151.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644291.7438 EKtot = 488733.1994 EPtot = -2133024.9432 BOND = 20243.6080 ANGLE = 54650.8336 DIHED = 76052.2313 1-4 NB = 25320.5770 1-4 EEL = 341181.0298 VDWAALS = 231002.9134 EELEC = -2881476.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 88152.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644285.9446 EKtot = 487851.5976 EPtot = -2132137.5422 BOND = 20705.1290 ANGLE = 54277.4439 DIHED = 76149.6229 1-4 NB = 25170.1148 1-4 EEL = 340813.2835 VDWAALS = 230074.9740 EELEC = -2879328.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 88153.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644288.8457 EKtot = 488458.1926 EPtot = -2132747.0384 BOND = 20500.4623 ANGLE = 54221.2907 DIHED = 76288.9026 1-4 NB = 25267.5584 1-4 EEL = 341171.3327 VDWAALS = 232201.1101 EELEC = -2882397.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 88154.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644289.1304 EKtot = 488227.3056 EPtot = -2132516.4360 BOND = 20325.3070 ANGLE = 54351.0538 DIHED = 76050.2967 1-4 NB = 25294.7957 1-4 EEL = 341168.7423 VDWAALS = 231532.1714 EELEC = -2881238.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 88155.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644290.6135 EKtot = 487671.7405 EPtot = -2131962.3540 BOND = 20703.7192 ANGLE = 54311.3591 DIHED = 76047.1687 1-4 NB = 25236.3893 1-4 EEL = 340774.4255 VDWAALS = 230729.4608 EELEC = -2879764.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 88156.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644298.0942 EKtot = 487725.1072 EPtot = -2132023.2014 BOND = 20561.0479 ANGLE = 54285.7992 DIHED = 76287.3067 1-4 NB = 25236.7359 1-4 EEL = 341090.7332 VDWAALS = 229746.3511 EELEC = -2879231.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 88157.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644301.6433 EKtot = 488565.2670 EPtot = -2132866.9104 BOND = 20470.1261 ANGLE = 54125.2668 DIHED = 76238.2461 1-4 NB = 25295.9432 1-4 EEL = 341390.8255 VDWAALS = 230925.1896 EELEC = -2881312.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 88158.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644294.1744 EKtot = 487928.8012 EPtot = -2132222.9756 BOND = 20424.9573 ANGLE = 54514.2439 DIHED = 76164.8794 1-4 NB = 25338.2766 1-4 EEL = 341212.7603 VDWAALS = 230613.1430 EELEC = -2880491.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 88159.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644293.8159 EKtot = 488465.0034 EPtot = -2132758.8193 BOND = 20585.3852 ANGLE = 54152.5019 DIHED = 76130.0719 1-4 NB = 25252.6204 1-4 EEL = 341340.8367 VDWAALS = 230181.3230 EELEC = -2880401.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 88160.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644294.9081 EKtot = 487829.6314 EPtot = -2132124.5395 BOND = 20422.9178 ANGLE = 54518.2233 DIHED = 76105.4805 1-4 NB = 25208.8161 1-4 EEL = 341119.0672 VDWAALS = 231462.4052 EELEC = -2880961.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 88161.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644300.2958 EKtot = 488351.3293 EPtot = -2132651.6251 BOND = 20651.6547 ANGLE = 54033.0708 DIHED = 75968.8399 1-4 NB = 25314.7010 1-4 EEL = 341338.4299 VDWAALS = 230888.8313 EELEC = -2880847.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 88162.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644291.8669 EKtot = 487389.0535 EPtot = -2131680.9204 BOND = 20340.6434 ANGLE = 54285.0862 DIHED = 76198.6161 1-4 NB = 25237.0634 1-4 EEL = 341191.3701 VDWAALS = 230726.2311 EELEC = -2879659.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 88163.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644285.4511 EKtot = 487055.3961 EPtot = -2131340.8472 BOND = 20749.0782 ANGLE = 54138.9333 DIHED = 76167.7289 1-4 NB = 25341.7546 1-4 EEL = 341173.5709 VDWAALS = 231918.1483 EELEC = -2880830.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 88164.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644290.4866 EKtot = 487583.2382 EPtot = -2131873.7248 BOND = 20340.2486 ANGLE = 54080.5847 DIHED = 76169.7267 1-4 NB = 25304.0136 1-4 EEL = 341313.4941 VDWAALS = 230793.3738 EELEC = -2879875.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 88165.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644290.9936 EKtot = 488239.9058 EPtot = -2132530.8994 BOND = 20458.4292 ANGLE = 54285.0043 DIHED = 76168.1905 1-4 NB = 25238.3280 1-4 EEL = 341411.9954 VDWAALS = 232139.9488 EELEC = -2882232.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 88166.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644289.4479 EKtot = 488259.7586 EPtot = -2132549.2065 BOND = 20499.7868 ANGLE = 54409.2971 DIHED = 76131.3537 1-4 NB = 25204.3053 1-4 EEL = 341182.6578 VDWAALS = 230049.8257 EELEC = -2880026.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 88167.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644289.6829 EKtot = 487847.9767 EPtot = -2132137.6597 BOND = 20500.6802 ANGLE = 54336.4311 DIHED = 76092.3969 1-4 NB = 25275.9551 1-4 EEL = 341379.9917 VDWAALS = 229027.8893 EELEC = -2878751.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 88168.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644300.7892 EKtot = 488437.1531 EPtot = -2132737.9423 BOND = 20369.7917 ANGLE = 54080.5144 DIHED = 76127.8567 1-4 NB = 25309.4948 1-4 EEL = 341536.3956 VDWAALS = 229750.2291 EELEC = -2879912.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 88169.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644295.8603 EKtot = 487777.0996 EPtot = -2132072.9599 BOND = 20474.8995 ANGLE = 54171.7109 DIHED = 76172.1513 1-4 NB = 25202.4726 1-4 EEL = 341337.5663 VDWAALS = 230712.1789 EELEC = -2880143.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 88170.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644294.3513 EKtot = 488359.8826 EPtot = -2132654.2339 BOND = 20371.7638 ANGLE = 54136.6322 DIHED = 76140.9395 1-4 NB = 25119.7883 1-4 EEL = 341214.1536 VDWAALS = 230815.9615 EELEC = -2880453.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 88171.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644293.7888 EKtot = 487723.0637 EPtot = -2132016.8526 BOND = 20326.8090 ANGLE = 54224.0183 DIHED = 76240.2693 1-4 NB = 25236.7460 1-4 EEL = 341258.6261 VDWAALS = 230615.3422 EELEC = -2879918.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 88172.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644291.7790 EKtot = 488304.8483 EPtot = -2132596.6273 BOND = 20404.7613 ANGLE = 54329.7912 DIHED = 76215.6717 1-4 NB = 25266.6795 1-4 EEL = 341292.4783 VDWAALS = 231175.5626 EELEC = -2881281.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 88173.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644287.5862 EKtot = 488046.0319 EPtot = -2132333.6181 BOND = 20526.1507 ANGLE = 54132.8146 DIHED = 76139.0567 1-4 NB = 25222.1328 1-4 EEL = 340988.4009 VDWAALS = 230781.8734 EELEC = -2880124.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 88174.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644293.4714 EKtot = 487962.0017 EPtot = -2132255.4731 BOND = 20267.6723 ANGLE = 54346.3843 DIHED = 76314.4551 1-4 NB = 25267.2062 1-4 EEL = 341144.8366 VDWAALS = 231125.2231 EELEC = -2880721.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 88175.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644286.0820 EKtot = 487004.5349 EPtot = -2131290.6170 BOND = 20624.2481 ANGLE = 54404.4057 DIHED = 76157.1997 1-4 NB = 25275.6490 1-4 EEL = 341183.8329 VDWAALS = 231184.6978 EELEC = -2880120.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 88176.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644287.6334 EKtot = 487938.1452 EPtot = -2132225.7786 BOND = 20536.6542 ANGLE = 54346.1781 DIHED = 76211.6382 1-4 NB = 25151.1168 1-4 EEL = 340969.0877 VDWAALS = 231004.4084 EELEC = -2880444.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 88177.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644289.2517 EKtot = 487758.2823 EPtot = -2132047.5339 BOND = 20449.3289 ANGLE = 54168.1346 DIHED = 76207.3334 1-4 NB = 25254.0553 1-4 EEL = 341259.4203 VDWAALS = 230310.6182 EELEC = -2879696.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 88178.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644289.1817 EKtot = 487657.1631 EPtot = -2131946.3447 BOND = 20332.4386 ANGLE = 54296.3693 DIHED = 76252.0298 1-4 NB = 25257.6930 1-4 EEL = 341075.9598 VDWAALS = 229921.5853 EELEC = -2879082.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 88179.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644296.5314 EKtot = 488869.2111 EPtot = -2133165.7426 BOND = 20409.1798 ANGLE = 54051.4301 DIHED = 76134.3038 1-4 NB = 25132.9434 1-4 EEL = 340998.0021 VDWAALS = 229716.4673 EELEC = -2879608.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 88180.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644290.9055 EKtot = 487811.9556 EPtot = -2132102.8610 BOND = 20412.1663 ANGLE = 54453.2911 DIHED = 76087.8001 1-4 NB = 25221.3877 1-4 EEL = 341295.5643 VDWAALS = 229943.1552 EELEC = -2879516.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 88181.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644296.1454 EKtot = 487882.8696 EPtot = -2132179.0150 BOND = 20565.1487 ANGLE = 54287.0775 DIHED = 76107.8434 1-4 NB = 25316.0579 1-4 EEL = 341322.7851 VDWAALS = 231028.4441 EELEC = -2880806.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 88182.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644300.6082 EKtot = 487482.3392 EPtot = -2131782.9475 BOND = 20583.3421 ANGLE = 54218.1337 DIHED = 76333.2811 1-4 NB = 25245.4880 1-4 EEL = 340938.2855 VDWAALS = 231440.8155 EELEC = -2880542.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 88183.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644294.5528 EKtot = 487921.2693 EPtot = -2132215.8221 BOND = 20464.5631 ANGLE = 54486.7470 DIHED = 76102.1555 1-4 NB = 25280.3390 1-4 EEL = 341294.4370 VDWAALS = 231342.1467 EELEC = -2881186.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 88184.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644297.2208 EKtot = 488287.0606 EPtot = -2132584.2814 BOND = 20330.4687 ANGLE = 54187.9210 DIHED = 76082.2684 1-4 NB = 25232.3231 1-4 EEL = 341303.5581 VDWAALS = 231702.2639 EELEC = -2881423.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 88185.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644294.8231 EKtot = 488133.3771 EPtot = -2132428.2002 BOND = 20564.0248 ANGLE = 54228.5589 DIHED = 75955.5433 1-4 NB = 25287.5478 1-4 EEL = 341456.2292 VDWAALS = 230918.6739 EELEC = -2880838.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 88186.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644286.0270 EKtot = 488185.7269 EPtot = -2132471.7539 BOND = 20390.5368 ANGLE = 54374.6437 DIHED = 76166.8622 1-4 NB = 25253.5311 1-4 EEL = 340950.5314 VDWAALS = 231860.1699 EELEC = -2881468.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 88187.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644293.9651 EKtot = 488044.9630 EPtot = -2132338.9281 BOND = 20358.0864 ANGLE = 53999.5737 DIHED = 76018.4470 1-4 NB = 25235.6555 1-4 EEL = 341003.1703 VDWAALS = 230756.1723 EELEC = -2879710.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 88188.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644289.5928 EKtot = 487868.8066 EPtot = -2132158.3994 BOND = 20411.2549 ANGLE = 54395.7799 DIHED = 76141.6605 1-4 NB = 25230.2104 1-4 EEL = 341143.3331 VDWAALS = 230847.3887 EELEC = -2880328.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 88189.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644291.3611 EKtot = 488247.8809 EPtot = -2132539.2420 BOND = 20292.3578 ANGLE = 54398.2968 DIHED = 76214.5852 1-4 NB = 25407.4337 1-4 EEL = 341279.1672 VDWAALS = 229877.9297 EELEC = -2880009.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 88190.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644290.5279 EKtot = 488474.3449 EPtot = -2132764.8728 BOND = 20547.2978 ANGLE = 54032.3736 DIHED = 76381.1125 1-4 NB = 25133.1198 1-4 EEL = 341044.4693 VDWAALS = 230930.1969 EELEC = -2880833.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 88191.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644296.1138 EKtot = 488377.1806 EPtot = -2132673.2944 BOND = 20309.9846 ANGLE = 54362.1449 DIHED = 76137.3768 1-4 NB = 25308.6591 1-4 EEL = 341327.4054 VDWAALS = 231674.5159 EELEC = -2881793.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 88192.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644291.1774 EKtot = 487807.9234 EPtot = -2132099.1008 BOND = 20535.9670 ANGLE = 54290.7068 DIHED = 76458.1551 1-4 NB = 25247.9923 1-4 EEL = 341058.4430 VDWAALS = 230206.5257 EELEC = -2879896.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 88193.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644292.0532 EKtot = 486650.5334 EPtot = -2130942.5866 BOND = 20504.0844 ANGLE = 54085.0017 DIHED = 76244.3424 1-4 NB = 25306.2821 1-4 EEL = 341158.3486 VDWAALS = 229801.6480 EELEC = -2878042.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 88194.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644292.0330 EKtot = 487349.6202 EPtot = -2131641.6532 BOND = 20361.0013 ANGLE = 54311.3202 DIHED = 75977.7937 1-4 NB = 25256.4887 1-4 EEL = 341100.8326 VDWAALS = 230670.2186 EELEC = -2879319.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 88195.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644293.0120 EKtot = 487267.0905 EPtot = -2131560.1025 BOND = 20542.0097 ANGLE = 54320.0424 DIHED = 76185.9632 1-4 NB = 25201.6883 1-4 EEL = 340943.7691 VDWAALS = 230468.6449 EELEC = -2879222.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 88196.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644288.9829 EKtot = 487279.0117 EPtot = -2131567.9946 BOND = 20510.6580 ANGLE = 54326.9105 DIHED = 76332.2911 1-4 NB = 25149.8578 1-4 EEL = 341133.1275 VDWAALS = 229981.7203 EELEC = -2879002.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 88197.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644288.4487 EKtot = 487977.1620 EPtot = -2132265.6106 BOND = 20427.0139 ANGLE = 54227.2633 DIHED = 76209.7828 1-4 NB = 25230.4038 1-4 EEL = 340979.9757 VDWAALS = 230556.1065 EELEC = -2879896.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 88198.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644292.4773 EKtot = 488591.0951 EPtot = -2132883.5725 BOND = 20266.7617 ANGLE = 53967.8904 DIHED = 75953.0209 1-4 NB = 25361.7327 1-4 EEL = 341244.3497 VDWAALS = 230950.7499 EELEC = -2880628.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 88199.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644290.1995 EKtot = 488034.5834 EPtot = -2132324.7830 BOND = 20383.6923 ANGLE = 54203.8113 DIHED = 76172.3775 1-4 NB = 25295.3879 1-4 EEL = 341036.6657 VDWAALS = 230178.5675 EELEC = -2879595.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 88200.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644293.6130 EKtot = 488792.2192 EPtot = -2133085.8322 BOND = 20213.0435 ANGLE = 54370.4298 DIHED = 76134.8849 1-4 NB = 25232.2454 1-4 EEL = 341228.2095 VDWAALS = 230250.8062 EELEC = -2880515.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 88201.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644291.1923 EKtot = 488051.0244 EPtot = -2132342.2167 BOND = 20380.1326 ANGLE = 54083.1253 DIHED = 76043.6525 1-4 NB = 25191.8112 1-4 EEL = 341364.4715 VDWAALS = 230848.1849 EELEC = -2880253.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 88202.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644294.3733 EKtot = 488429.5892 EPtot = -2132723.9625 BOND = 20452.9922 ANGLE = 54035.4065 DIHED = 76160.9044 1-4 NB = 25254.1510 1-4 EEL = 341205.6497 VDWAALS = 231582.9831 EELEC = -2881416.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 88203.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644294.0754 EKtot = 488255.6705 EPtot = -2132549.7459 BOND = 20362.6409 ANGLE = 54401.9115 DIHED = 76105.2016 1-4 NB = 25248.1166 1-4 EEL = 341148.0286 VDWAALS = 230028.8986 EELEC = -2879844.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 88204.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644279.6691 EKtot = 487887.8772 EPtot = -2132167.5463 BOND = 20439.3734 ANGLE = 54508.7740 DIHED = 76269.7056 1-4 NB = 25190.7457 1-4 EEL = 341190.7314 VDWAALS = 229386.6790 EELEC = -2879153.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 88205.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644293.0899 EKtot = 488082.9423 EPtot = -2132376.0322 BOND = 20245.4829 ANGLE = 54292.1155 DIHED = 76331.7119 1-4 NB = 25232.5862 1-4 EEL = 341061.6089 VDWAALS = 231654.0450 EELEC = -2881193.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 88206.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644292.3905 EKtot = 487405.9380 EPtot = -2131698.3285 BOND = 20567.2935 ANGLE = 54352.0175 DIHED = 76222.2398 1-4 NB = 25224.5410 1-4 EEL = 341047.3467 VDWAALS = 230289.3948 EELEC = -2879401.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 88207.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644295.5295 EKtot = 487274.5332 EPtot = -2131570.0628 BOND = 20281.5125 ANGLE = 54301.3333 DIHED = 76022.5414 1-4 NB = 25451.9856 1-4 EEL = 341123.1457 VDWAALS = 230997.2559 EELEC = -2879747.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 88208.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644287.2839 EKtot = 487696.2308 EPtot = -2131983.5147 BOND = 20669.4933 ANGLE = 54139.2473 DIHED = 76078.9369 1-4 NB = 25207.2223 1-4 EEL = 341379.3149 VDWAALS = 230844.6962 EELEC = -2880302.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 88209.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644291.2379 EKtot = 488208.8176 EPtot = -2132500.0555 BOND = 20539.0451 ANGLE = 54156.1872 DIHED = 76038.2000 1-4 NB = 25181.3429 1-4 EEL = 341260.3015 VDWAALS = 229922.7755 EELEC = -2879597.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 88210.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644295.2468 EKtot = 488294.8369 EPtot = -2132590.0837 BOND = 20574.1024 ANGLE = 54167.1504 DIHED = 76165.0133 1-4 NB = 25155.9874 1-4 EEL = 341063.5614 VDWAALS = 229183.8138 EELEC = -2878899.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 88211.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644301.2491 EKtot = 487460.1591 EPtot = -2131761.4082 BOND = 20426.1149 ANGLE = 54488.9693 DIHED = 76142.9847 1-4 NB = 25253.2660 1-4 EEL = 341244.1651 VDWAALS = 231282.1680 EELEC = -2880599.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 88212.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644297.4009 EKtot = 488336.8862 EPtot = -2132634.2870 BOND = 20341.5900 ANGLE = 54499.4620 DIHED = 76231.1062 1-4 NB = 25223.8097 1-4 EEL = 341045.8607 VDWAALS = 230280.1578 EELEC = -2880256.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 88213.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644295.5628 EKtot = 487973.0984 EPtot = -2132268.6612 BOND = 20243.4805 ANGLE = 54370.7628 DIHED = 76415.1937 1-4 NB = 25253.8213 1-4 EEL = 341125.5752 VDWAALS = 230173.6540 EELEC = -2879851.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 88214.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644289.9740 EKtot = 487108.5511 EPtot = -2131398.5250 BOND = 20571.8535 ANGLE = 54284.6875 DIHED = 76194.4884 1-4 NB = 25299.3145 1-4 EEL = 341218.8291 VDWAALS = 229466.6505 EELEC = -2878434.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 88215.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644291.5794 EKtot = 487562.4931 EPtot = -2131854.0726 BOND = 20463.6529 ANGLE = 54542.8429 DIHED = 76302.3126 1-4 NB = 25320.3488 1-4 EEL = 341203.6625 VDWAALS = 230433.0952 EELEC = -2880119.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 88216.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644289.4463 EKtot = 488206.5313 EPtot = -2132495.9775 BOND = 20635.2906 ANGLE = 54287.8752 DIHED = 76305.8372 1-4 NB = 25248.9242 1-4 EEL = 341115.6846 VDWAALS = 230175.1925 EELEC = -2880264.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 88217.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644296.3189 EKtot = 487939.9306 EPtot = -2132236.2495 BOND = 20408.9011 ANGLE = 54098.3969 DIHED = 76219.2230 1-4 NB = 25299.2894 1-4 EEL = 341352.2138 VDWAALS = 231193.8076 EELEC = -2880808.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 88218.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644288.0762 EKtot = 487959.3275 EPtot = -2132247.4038 BOND = 20400.0565 ANGLE = 54377.3332 DIHED = 76238.9777 1-4 NB = 25230.2086 1-4 EEL = 341223.0384 VDWAALS = 231755.8833 EELEC = -2881472.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 88219.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644292.4220 EKtot = 488192.3678 EPtot = -2132484.7897 BOND = 20549.4615 ANGLE = 53959.1612 DIHED = 76284.8358 1-4 NB = 25269.2167 1-4 EEL = 341461.7385 VDWAALS = 229680.3912 EELEC = -2879689.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 88220.000 TEMP(K) = 319.76 PRESS = 0.0 Etot = -1644295.5047 EKtot = 489150.3562 EPtot = -2133445.8609 BOND = 20547.4721 ANGLE = 54186.2314 DIHED = 76122.7993 1-4 NB = 25235.9020 1-4 EEL = 341374.8620 VDWAALS = 231355.4820 EELEC = -2882268.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 88221.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644286.7477 EKtot = 487966.9702 EPtot = -2132253.7180 BOND = 20485.5009 ANGLE = 54730.0899 DIHED = 76300.9607 1-4 NB = 25152.5220 1-4 EEL = 341082.3753 VDWAALS = 230383.0623 EELEC = -2880388.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 88222.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644292.6129 EKtot = 488306.6068 EPtot = -2132599.2197 BOND = 20351.3749 ANGLE = 54034.8018 DIHED = 76239.8550 1-4 NB = 25306.1722 1-4 EEL = 341678.7666 VDWAALS = 229859.0095 EELEC = -2880069.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 88223.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644291.8748 EKtot = 487690.4256 EPtot = -2131982.3004 BOND = 20314.7565 ANGLE = 54347.9132 DIHED = 76151.0492 1-4 NB = 25274.8459 1-4 EEL = 341246.7927 VDWAALS = 229909.3278 EELEC = -2879226.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 88224.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644290.1674 EKtot = 487265.1859 EPtot = -2131555.3534 BOND = 20428.0639 ANGLE = 54286.1694 DIHED = 76043.1135 1-4 NB = 25213.5829 1-4 EEL = 341234.1992 VDWAALS = 230310.2500 EELEC = -2879070.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 88225.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644288.7642 EKtot = 487501.2560 EPtot = -2131790.0202 BOND = 20504.4030 ANGLE = 54223.7832 DIHED = 76236.5071 1-4 NB = 25200.9261 1-4 EEL = 340998.8100 VDWAALS = 230285.4812 EELEC = -2879239.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 88226.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644291.5204 EKtot = 487965.8328 EPtot = -2132257.3531 BOND = 20390.9983 ANGLE = 54364.1205 DIHED = 76167.3265 1-4 NB = 25274.9971 1-4 EEL = 341182.4552 VDWAALS = 230927.5848 EELEC = -2880564.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 88227.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644292.8995 EKtot = 488136.6574 EPtot = -2132429.5568 BOND = 20512.7058 ANGLE = 54154.6902 DIHED = 76236.9231 1-4 NB = 25185.6313 1-4 EEL = 341219.2769 VDWAALS = 230664.2465 EELEC = -2880403.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 88228.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644288.2672 EKtot = 487586.5546 EPtot = -2131874.8218 BOND = 20609.0306 ANGLE = 54432.5976 DIHED = 76272.0012 1-4 NB = 25177.8284 1-4 EEL = 341134.4182 VDWAALS = 230307.0033 EELEC = -2879807.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 88229.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644290.7211 EKtot = 487389.2437 EPtot = -2131679.9648 BOND = 20429.1048 ANGLE = 54097.4226 DIHED = 76086.1951 1-4 NB = 25265.1518 1-4 EEL = 341358.1112 VDWAALS = 230629.7479 EELEC = -2879545.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 88230.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644288.5029 EKtot = 488460.4327 EPtot = -2132748.9356 BOND = 20496.2705 ANGLE = 54207.4282 DIHED = 76249.3820 1-4 NB = 25249.3415 1-4 EEL = 341142.5856 VDWAALS = 230932.1938 EELEC = -2881026.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 88231.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644291.2476 EKtot = 487497.4897 EPtot = -2131788.7373 BOND = 20359.1994 ANGLE = 54225.2221 DIHED = 75938.0018 1-4 NB = 25320.6981 1-4 EEL = 341551.7641 VDWAALS = 231304.1544 EELEC = -2880487.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 88232.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644291.7954 EKtot = 487736.6173 EPtot = -2132028.4128 BOND = 20496.5529 ANGLE = 54118.6087 DIHED = 75951.7222 1-4 NB = 25237.0805 1-4 EEL = 341458.3491 VDWAALS = 230878.2699 EELEC = -2880168.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 88233.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644290.3539 EKtot = 488175.5685 EPtot = -2132465.9224 BOND = 20481.4380 ANGLE = 54293.0653 DIHED = 76026.6670 1-4 NB = 25218.4356 1-4 EEL = 340977.3583 VDWAALS = 230758.2864 EELEC = -2880221.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 88234.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644286.0218 EKtot = 487635.0006 EPtot = -2131921.0224 BOND = 20453.6336 ANGLE = 54556.8785 DIHED = 76146.6139 1-4 NB = 25254.5213 1-4 EEL = 341103.4128 VDWAALS = 230074.9499 EELEC = -2879511.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 88235.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644287.9520 EKtot = 487649.0801 EPtot = -2131937.0321 BOND = 20435.6387 ANGLE = 54389.8078 DIHED = 76302.0327 1-4 NB = 25192.4452 1-4 EEL = 340996.5770 VDWAALS = 230618.5479 EELEC = -2879872.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 88236.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644287.5884 EKtot = 487355.6896 EPtot = -2131643.2779 BOND = 20167.6105 ANGLE = 54272.9583 DIHED = 76278.1889 1-4 NB = 25333.2906 1-4 EEL = 341284.3724 VDWAALS = 231384.8042 EELEC = -2880364.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 88237.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644289.8413 EKtot = 487028.2123 EPtot = -2131318.0536 BOND = 20509.9830 ANGLE = 54151.4364 DIHED = 76054.9979 1-4 NB = 25298.3559 1-4 EEL = 341433.3748 VDWAALS = 229761.3622 EELEC = -2878527.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 88238.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644294.7659 EKtot = 487908.5482 EPtot = -2132203.3141 BOND = 20632.5258 ANGLE = 54074.0499 DIHED = 76177.1223 1-4 NB = 25142.7237 1-4 EEL = 341424.8832 VDWAALS = 230065.7408 EELEC = -2879720.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 88239.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644290.1314 EKtot = 488346.8740 EPtot = -2132637.0054 BOND = 20367.3449 ANGLE = 54112.4072 DIHED = 76139.7161 1-4 NB = 25258.6343 1-4 EEL = 341355.0244 VDWAALS = 230470.4583 EELEC = -2880340.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 88240.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644291.7098 EKtot = 487123.1781 EPtot = -2131414.8879 BOND = 20567.9853 ANGLE = 53990.1570 DIHED = 76104.9278 1-4 NB = 25366.3414 1-4 EEL = 341202.6271 VDWAALS = 229707.7204 EELEC = -2878354.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 88241.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644285.6709 EKtot = 487509.5837 EPtot = -2131795.2545 BOND = 20414.9008 ANGLE = 54240.8537 DIHED = 76124.4750 1-4 NB = 25169.6402 1-4 EEL = 341283.1450 VDWAALS = 230870.8326 EELEC = -2879899.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 88242.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644290.1395 EKtot = 487650.9768 EPtot = -2131941.1163 BOND = 20613.9694 ANGLE = 53937.6956 DIHED = 76134.7489 1-4 NB = 25128.7844 1-4 EEL = 341136.5278 VDWAALS = 229823.0408 EELEC = -2878715.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 88243.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644288.2000 EKtot = 487809.0477 EPtot = -2132097.2476 BOND = 20331.0233 ANGLE = 54335.3482 DIHED = 76131.5233 1-4 NB = 25272.5449 1-4 EEL = 341163.6641 VDWAALS = 230589.9806 EELEC = -2879921.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 88244.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644285.0047 EKtot = 486960.0736 EPtot = -2131245.0783 BOND = 20711.5290 ANGLE = 54019.3160 DIHED = 76293.8360 1-4 NB = 25234.8922 1-4 EEL = 341350.0714 VDWAALS = 230906.8216 EELEC = -2879761.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 88245.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644283.5705 EKtot = 486984.2255 EPtot = -2131267.7960 BOND = 20479.2658 ANGLE = 54423.9340 DIHED = 76066.8045 1-4 NB = 25305.9220 1-4 EEL = 341105.3039 VDWAALS = 232495.0199 EELEC = -2881144.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 88246.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644290.6976 EKtot = 487833.6712 EPtot = -2132124.3688 BOND = 20396.3449 ANGLE = 54411.9657 DIHED = 76052.6192 1-4 NB = 25269.8681 1-4 EEL = 341166.9496 VDWAALS = 230090.0786 EELEC = -2879512.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 88247.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644295.1795 EKtot = 487477.1673 EPtot = -2131772.3468 BOND = 20323.6583 ANGLE = 54173.5907 DIHED = 76190.1879 1-4 NB = 25300.9584 1-4 EEL = 341343.6829 VDWAALS = 230660.2484 EELEC = -2879764.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 88248.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644290.3283 EKtot = 488052.1207 EPtot = -2132342.4490 BOND = 20600.3509 ANGLE = 54378.6975 DIHED = 76140.4410 1-4 NB = 25180.8799 1-4 EEL = 341296.2323 VDWAALS = 231047.2951 EELEC = -2880986.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 88249.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644290.7133 EKtot = 488150.8920 EPtot = -2132441.6053 BOND = 20451.8219 ANGLE = 54260.9329 DIHED = 76352.4983 1-4 NB = 25168.6880 1-4 EEL = 341358.0420 VDWAALS = 232050.2852 EELEC = -2882083.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 88250.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644289.6642 EKtot = 488126.7311 EPtot = -2132416.3953 BOND = 20363.0204 ANGLE = 54274.8643 DIHED = 75926.0289 1-4 NB = 25298.8526 1-4 EEL = 341190.2880 VDWAALS = 231164.2765 EELEC = -2880633.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 88251.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644286.1225 EKtot = 487579.8139 EPtot = -2131865.9364 BOND = 20449.0889 ANGLE = 54144.2453 DIHED = 76044.6690 1-4 NB = 25335.0973 1-4 EEL = 341298.7533 VDWAALS = 231442.7885 EELEC = -2880580.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 88252.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644293.4832 EKtot = 487858.2237 EPtot = -2132151.7069 BOND = 20212.1800 ANGLE = 54263.4028 DIHED = 76113.0653 1-4 NB = 25276.5377 1-4 EEL = 341060.8855 VDWAALS = 230730.2803 EELEC = -2879808.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 88253.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644285.3443 EKtot = 487655.3274 EPtot = -2131940.6717 BOND = 20248.3064 ANGLE = 54091.6284 DIHED = 76026.6372 1-4 NB = 25299.0368 1-4 EEL = 341183.5082 VDWAALS = 230461.5786 EELEC = -2879251.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 88254.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644289.2643 EKtot = 488048.6041 EPtot = -2132337.8684 BOND = 20407.6612 ANGLE = 54187.4637 DIHED = 76063.6646 1-4 NB = 25240.8379 1-4 EEL = 341132.4613 VDWAALS = 230782.2653 EELEC = -2880152.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 88255.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644290.1134 EKtot = 488003.3864 EPtot = -2132293.4998 BOND = 20648.3844 ANGLE = 53884.0355 DIHED = 76221.0478 1-4 NB = 25249.4617 1-4 EEL = 340905.0955 VDWAALS = 230172.6028 EELEC = -2879374.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 88256.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644291.3441 EKtot = 488126.0409 EPtot = -2132417.3850 BOND = 20666.1667 ANGLE = 54031.6046 DIHED = 76027.1645 1-4 NB = 25142.4762 1-4 EEL = 340894.6759 VDWAALS = 230048.7880 EELEC = -2879228.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 88257.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644285.9116 EKtot = 487651.3210 EPtot = -2131937.2326 BOND = 20478.8589 ANGLE = 54499.2672 DIHED = 76116.2193 1-4 NB = 25260.5913 1-4 EEL = 341177.2567 VDWAALS = 229863.1678 EELEC = -2879332.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 88258.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644287.0957 EKtot = 487572.4299 EPtot = -2131859.5256 BOND = 20346.1723 ANGLE = 54309.7754 DIHED = 76249.2034 1-4 NB = 25175.8421 1-4 EEL = 340955.9495 VDWAALS = 230399.2494 EELEC = -2879295.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 88259.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644292.7462 EKtot = 487687.3924 EPtot = -2131980.1387 BOND = 20315.8245 ANGLE = 54057.4253 DIHED = 76085.8690 1-4 NB = 25292.3546 1-4 EEL = 341294.6150 VDWAALS = 230559.7317 EELEC = -2879585.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 88260.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644289.3066 EKtot = 487556.4582 EPtot = -2131845.7648 BOND = 20399.4612 ANGLE = 54100.6469 DIHED = 76137.3065 1-4 NB = 25297.6231 1-4 EEL = 341346.7558 VDWAALS = 230325.5646 EELEC = -2879453.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 88261.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644289.8835 EKtot = 488357.4037 EPtot = -2132647.2872 BOND = 20557.8839 ANGLE = 54210.9621 DIHED = 76225.3045 1-4 NB = 25151.5653 1-4 EEL = 341142.5367 VDWAALS = 229615.4856 EELEC = -2879551.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 88262.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644290.9291 EKtot = 487736.7330 EPtot = -2132027.6621 BOND = 20281.9324 ANGLE = 54036.3079 DIHED = 76171.8203 1-4 NB = 25306.7585 1-4 EEL = 341009.1188 VDWAALS = 229795.5082 EELEC = -2878629.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 88263.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644291.8978 EKtot = 487589.9368 EPtot = -2131881.8346 BOND = 20482.6204 ANGLE = 53945.4450 DIHED = 76122.9688 1-4 NB = 25339.0857 1-4 EEL = 341368.0375 VDWAALS = 230930.1218 EELEC = -2880070.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 88264.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644291.3861 EKtot = 486967.7116 EPtot = -2131259.0977 BOND = 20364.7522 ANGLE = 54229.9684 DIHED = 76228.6100 1-4 NB = 25337.3881 1-4 EEL = 341417.4077 VDWAALS = 230110.3536 EELEC = -2878947.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 88265.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644287.6875 EKtot = 487466.0946 EPtot = -2131753.7821 BOND = 20286.7795 ANGLE = 54216.0761 DIHED = 76191.3389 1-4 NB = 25316.3146 1-4 EEL = 341317.0662 VDWAALS = 229117.6903 EELEC = -2878199.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 88266.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644292.6771 EKtot = 487463.8547 EPtot = -2131756.5319 BOND = 20384.8067 ANGLE = 54085.9308 DIHED = 76104.7908 1-4 NB = 25233.3657 1-4 EEL = 341141.5127 VDWAALS = 231420.2908 EELEC = -2880127.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 88267.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644288.8580 EKtot = 487807.8928 EPtot = -2132096.7508 BOND = 20438.1527 ANGLE = 54108.3929 DIHED = 76227.2331 1-4 NB = 25389.4763 1-4 EEL = 341402.6667 VDWAALS = 230707.9581 EELEC = -2880370.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 88268.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644291.8470 EKtot = 488005.4525 EPtot = -2132297.2995 BOND = 20496.4926 ANGLE = 54221.8135 DIHED = 76008.8911 1-4 NB = 25213.9772 1-4 EEL = 341353.0455 VDWAALS = 229958.9887 EELEC = -2879550.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 88269.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644295.6645 EKtot = 488078.4346 EPtot = -2132374.0992 BOND = 20321.0201 ANGLE = 54066.0725 DIHED = 76040.7373 1-4 NB = 25289.5256 1-4 EEL = 341337.6356 VDWAALS = 230276.6844 EELEC = -2879705.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 88270.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644288.6340 EKtot = 487414.3310 EPtot = -2131702.9649 BOND = 20464.2510 ANGLE = 54332.8388 DIHED = 76045.1084 1-4 NB = 25106.6108 1-4 EEL = 341111.3465 VDWAALS = 231058.8397 EELEC = -2879821.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 88271.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644293.6185 EKtot = 488274.9604 EPtot = -2132568.5789 BOND = 20407.0725 ANGLE = 54325.2146 DIHED = 75978.7103 1-4 NB = 25147.2106 1-4 EEL = 340920.4907 VDWAALS = 231213.4148 EELEC = -2880560.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 88272.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644291.2739 EKtot = 488027.3981 EPtot = -2132318.6720 BOND = 20494.5174 ANGLE = 54076.7338 DIHED = 76134.4193 1-4 NB = 25158.9993 1-4 EEL = 341034.8179 VDWAALS = 230481.8280 EELEC = -2879699.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 88273.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644289.2171 EKtot = 487984.0970 EPtot = -2132273.3142 BOND = 20322.1801 ANGLE = 54417.6200 DIHED = 76106.4728 1-4 NB = 25131.7985 1-4 EEL = 341155.3252 VDWAALS = 230469.4503 EELEC = -2879876.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 88274.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644292.2497 EKtot = 488362.7236 EPtot = -2132654.9733 BOND = 20468.6548 ANGLE = 54012.7510 DIHED = 76074.3354 1-4 NB = 25288.1935 1-4 EEL = 341030.5906 VDWAALS = 230298.2782 EELEC = -2879827.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 88275.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644288.7097 EKtot = 488051.3296 EPtot = -2132340.0393 BOND = 20408.5063 ANGLE = 53930.3876 DIHED = 76305.2210 1-4 NB = 25159.0567 1-4 EEL = 341030.6464 VDWAALS = 230647.5610 EELEC = -2879821.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 88276.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644286.6814 EKtot = 487647.8780 EPtot = -2131934.5594 BOND = 20541.9004 ANGLE = 54191.8718 DIHED = 76131.9118 1-4 NB = 25157.4854 1-4 EEL = 340939.1623 VDWAALS = 228852.9303 EELEC = -2877749.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 88277.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644288.2207 EKtot = 487802.6357 EPtot = -2132090.8564 BOND = 20441.1149 ANGLE = 54452.8001 DIHED = 76184.4513 1-4 NB = 25044.3929 1-4 EEL = 340958.7109 VDWAALS = 230604.3631 EELEC = -2879776.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 88278.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644288.3241 EKtot = 487948.1725 EPtot = -2132236.4966 BOND = 20439.0301 ANGLE = 54150.5844 DIHED = 75955.5466 1-4 NB = 25261.6733 1-4 EEL = 340983.5205 VDWAALS = 230282.2011 EELEC = -2879309.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 88279.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644285.1858 EKtot = 487204.8764 EPtot = -2131490.0621 BOND = 20487.4096 ANGLE = 54511.4272 DIHED = 76204.0492 1-4 NB = 25188.4149 1-4 EEL = 340824.8870 VDWAALS = 229466.0643 EELEC = -2878172.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 88280.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644295.2344 EKtot = 487676.7089 EPtot = -2131971.9433 BOND = 20375.6404 ANGLE = 53987.5064 DIHED = 76189.8721 1-4 NB = 25327.2290 1-4 EEL = 341339.1928 VDWAALS = 230538.3684 EELEC = -2879729.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 88281.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644292.5839 EKtot = 488025.6096 EPtot = -2132318.1935 BOND = 20243.4862 ANGLE = 54193.4889 DIHED = 76142.2576 1-4 NB = 25440.0921 1-4 EEL = 341542.0265 VDWAALS = 231819.6745 EELEC = -2881699.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 88282.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644294.1137 EKtot = 488465.8465 EPtot = -2132759.9601 BOND = 20314.9766 ANGLE = 54107.9031 DIHED = 76067.3551 1-4 NB = 25234.5608 1-4 EEL = 341399.2545 VDWAALS = 231066.1551 EELEC = -2880950.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 88283.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644291.6580 EKtot = 488203.5468 EPtot = -2132495.2048 BOND = 20296.5812 ANGLE = 54359.5626 DIHED = 76144.3274 1-4 NB = 25231.9657 1-4 EEL = 341306.0231 VDWAALS = 230138.3878 EELEC = -2879972.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 88284.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644284.1327 EKtot = 487275.0358 EPtot = -2131559.1686 BOND = 20455.1906 ANGLE = 54013.3652 DIHED = 76282.5367 1-4 NB = 25217.6938 1-4 EEL = 341071.4130 VDWAALS = 230823.4294 EELEC = -2879422.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 88285.000 TEMP(K) = 317.97 PRESS = 0.0 Etot = -1644287.8435 EKtot = 486413.2169 EPtot = -2130701.0603 BOND = 20527.0929 ANGLE = 54484.3798 DIHED = 76132.6033 1-4 NB = 25244.6432 1-4 EEL = 341078.7551 VDWAALS = 229554.5066 EELEC = -2877723.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 88286.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644284.2763 EKtot = 488351.0657 EPtot = -2132635.3419 BOND = 20551.9865 ANGLE = 54492.3114 DIHED = 76023.4426 1-4 NB = 25242.5414 1-4 EEL = 340916.7638 VDWAALS = 230674.2047 EELEC = -2880536.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 88287.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644275.0383 EKtot = 487460.8811 EPtot = -2131735.9194 BOND = 20651.9632 ANGLE = 54132.0955 DIHED = 76217.0443 1-4 NB = 25249.7903 1-4 EEL = 341194.1831 VDWAALS = 231311.1250 EELEC = -2880492.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 88288.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644283.6360 EKtot = 487437.8152 EPtot = -2131721.4512 BOND = 20520.4086 ANGLE = 54203.4794 DIHED = 76113.1717 1-4 NB = 25215.8895 1-4 EEL = 341117.4728 VDWAALS = 230859.0545 EELEC = -2879750.9277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 88289.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644283.6672 EKtot = 488514.2025 EPtot = -2132797.8697 BOND = 20622.4328 ANGLE = 54193.9275 DIHED = 76018.7622 1-4 NB = 25077.1266 1-4 EEL = 340830.5553 VDWAALS = 230704.2548 EELEC = -2880244.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 88290.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644292.6001 EKtot = 488489.9769 EPtot = -2132782.5770 BOND = 20501.3587 ANGLE = 53979.2492 DIHED = 76207.1782 1-4 NB = 25213.7980 1-4 EEL = 341282.4912 VDWAALS = 230261.0059 EELEC = -2880227.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 88291.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644289.7652 EKtot = 487331.2224 EPtot = -2131620.9877 BOND = 20493.9321 ANGLE = 54037.4759 DIHED = 76128.6192 1-4 NB = 25256.9287 1-4 EEL = 341051.2338 VDWAALS = 229943.4784 EELEC = -2878532.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 88292.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644285.0654 EKtot = 486665.4734 EPtot = -2130950.5387 BOND = 20473.0125 ANGLE = 54475.4774 DIHED = 76239.9180 1-4 NB = 25278.4990 1-4 EEL = 341044.3561 VDWAALS = 231328.2850 EELEC = -2879790.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 88293.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644294.6718 EKtot = 488298.8070 EPtot = -2132593.4788 BOND = 20292.5770 ANGLE = 54173.2860 DIHED = 76248.4080 1-4 NB = 25261.3062 1-4 EEL = 341420.0352 VDWAALS = 230855.7700 EELEC = -2880844.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 88294.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644289.5789 EKtot = 486973.5453 EPtot = -2131263.1242 BOND = 20501.3982 ANGLE = 54425.1368 DIHED = 76347.8361 1-4 NB = 25183.8494 1-4 EEL = 340916.4835 VDWAALS = 230583.4442 EELEC = -2879221.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 88295.000 TEMP(K) = 319.74 PRESS = 0.0 Etot = -1644291.7814 EKtot = 489118.0863 EPtot = -2133409.8677 BOND = 20261.1435 ANGLE = 54175.7178 DIHED = 76205.4519 1-4 NB = 25295.0399 1-4 EEL = 341115.7107 VDWAALS = 231030.4870 EELEC = -2881493.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 88296.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644284.1714 EKtot = 487841.7618 EPtot = -2132125.9332 BOND = 20178.2743 ANGLE = 54398.0150 DIHED = 76160.7181 1-4 NB = 25368.6726 1-4 EEL = 341140.9621 VDWAALS = 230467.0350 EELEC = -2879839.6103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 88297.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644282.9221 EKtot = 488824.6670 EPtot = -2133107.5890 BOND = 20335.2231 ANGLE = 54501.0058 DIHED = 76173.2070 1-4 NB = 25370.5342 1-4 EEL = 341202.4755 VDWAALS = 231279.4617 EELEC = -2881969.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 88298.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644281.6492 EKtot = 487700.9979 EPtot = -2131982.6471 BOND = 20655.7238 ANGLE = 54295.8910 DIHED = 76184.6250 1-4 NB = 25205.1954 1-4 EEL = 340991.9907 VDWAALS = 229480.0319 EELEC = -2878796.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 88299.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644286.7570 EKtot = 488047.6840 EPtot = -2132334.4410 BOND = 20373.3176 ANGLE = 54350.3680 DIHED = 76126.9026 1-4 NB = 25264.8268 1-4 EEL = 341024.3760 VDWAALS = 230861.5823 EELEC = -2880335.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 88300.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644288.6017 EKtot = 487677.5775 EPtot = -2131966.1792 BOND = 20414.0107 ANGLE = 54101.5965 DIHED = 76167.1404 1-4 NB = 25262.2675 1-4 EEL = 341123.0298 VDWAALS = 230245.5769 EELEC = -2879279.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 88301.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644282.2787 EKtot = 488035.9235 EPtot = -2132318.2021 BOND = 20546.0187 ANGLE = 54322.4036 DIHED = 76152.3215 1-4 NB = 25165.9503 1-4 EEL = 341041.2007 VDWAALS = 232286.1343 EELEC = -2881832.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 88302.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644285.9340 EKtot = 487394.6461 EPtot = -2131680.5802 BOND = 20444.4172 ANGLE = 54105.7054 DIHED = 76264.4180 1-4 NB = 25273.3476 1-4 EEL = 341175.9397 VDWAALS = 229517.1860 EELEC = -2878461.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 88303.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644288.2637 EKtot = 488087.8940 EPtot = -2132376.1578 BOND = 20314.3132 ANGLE = 54304.2778 DIHED = 76189.1125 1-4 NB = 25214.2676 1-4 EEL = 341517.2906 VDWAALS = 231814.1442 EELEC = -2881729.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 88304.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644283.4686 EKtot = 487612.4657 EPtot = -2131895.9343 BOND = 20289.8449 ANGLE = 54745.2068 DIHED = 76163.9997 1-4 NB = 25174.3958 1-4 EEL = 341358.5978 VDWAALS = 230287.8385 EELEC = -2879915.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 88305.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644287.9014 EKtot = 488050.3642 EPtot = -2132338.2657 BOND = 20391.6599 ANGLE = 54345.3210 DIHED = 76129.9043 1-4 NB = 25154.2734 1-4 EEL = 341287.2415 VDWAALS = 231846.1985 EELEC = -2881492.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 88306.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644284.8769 EKtot = 488119.8621 EPtot = -2132404.7389 BOND = 20511.1468 ANGLE = 54427.6817 DIHED = 75983.2769 1-4 NB = 25197.2296 1-4 EEL = 341047.5810 VDWAALS = 231618.7395 EELEC = -2881190.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 88307.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644282.6142 EKtot = 487202.9281 EPtot = -2131485.5424 BOND = 20454.5333 ANGLE = 54329.6937 DIHED = 76115.9045 1-4 NB = 25211.4489 1-4 EEL = 341223.0344 VDWAALS = 228850.7586 EELEC = -2877670.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 88308.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644286.5298 EKtot = 487746.4621 EPtot = -2132032.9919 BOND = 20468.1153 ANGLE = 54021.0591 DIHED = 76307.2474 1-4 NB = 25266.5819 1-4 EEL = 341230.5737 VDWAALS = 230281.0866 EELEC = -2879607.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 88309.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644285.6133 EKtot = 488105.0459 EPtot = -2132390.6593 BOND = 20355.9571 ANGLE = 54069.7990 DIHED = 76097.9350 1-4 NB = 25244.5793 1-4 EEL = 341288.4374 VDWAALS = 231290.3899 EELEC = -2880737.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 88310.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644288.0691 EKtot = 487301.6754 EPtot = -2131589.7446 BOND = 20447.0564 ANGLE = 53876.9888 DIHED = 76223.3832 1-4 NB = 25387.8984 1-4 EEL = 341428.8940 VDWAALS = 231622.1963 EELEC = -2880576.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 88311.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644288.0614 EKtot = 488007.0410 EPtot = -2132295.1024 BOND = 20336.2191 ANGLE = 54236.8092 DIHED = 76188.2065 1-4 NB = 25277.3199 1-4 EEL = 341550.5680 VDWAALS = 232203.5861 EELEC = -2882087.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 88312.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644286.9310 EKtot = 488048.7159 EPtot = -2132335.6469 BOND = 20294.7662 ANGLE = 54157.5351 DIHED = 76163.4380 1-4 NB = 25314.8512 1-4 EEL = 341254.8830 VDWAALS = 231475.1768 EELEC = -2880996.2973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 88313.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644292.4759 EKtot = 487569.5520 EPtot = -2131862.0279 BOND = 20370.3847 ANGLE = 54130.6363 DIHED = 76038.0000 1-4 NB = 25421.7510 1-4 EEL = 341393.1203 VDWAALS = 230705.7198 EELEC = -2879921.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 88314.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644284.4613 EKtot = 487450.7813 EPtot = -2131735.2427 BOND = 20520.1443 ANGLE = 54542.9134 DIHED = 76173.4395 1-4 NB = 25326.5521 1-4 EEL = 341168.7060 VDWAALS = 230184.4857 EELEC = -2879651.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 88315.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644285.1905 EKtot = 487388.0460 EPtot = -2131673.2365 BOND = 20606.4592 ANGLE = 54320.4426 DIHED = 76095.5093 1-4 NB = 25335.9395 1-4 EEL = 341253.7655 VDWAALS = 231165.2510 EELEC = -2880450.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 88316.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644286.5689 EKtot = 487607.0257 EPtot = -2131893.5946 BOND = 20352.8603 ANGLE = 54083.3999 DIHED = 76324.5293 1-4 NB = 25415.2293 1-4 EEL = 341304.5868 VDWAALS = 230919.0598 EELEC = -2880293.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 88317.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644278.8911 EKtot = 487184.5087 EPtot = -2131463.3998 BOND = 20439.8982 ANGLE = 54415.7941 DIHED = 76276.6449 1-4 NB = 25079.3336 1-4 EEL = 340956.9814 VDWAALS = 231742.7694 EELEC = -2880374.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 88318.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644284.2649 EKtot = 486928.4201 EPtot = -2131212.6850 BOND = 20338.1176 ANGLE = 54078.0781 DIHED = 76393.6491 1-4 NB = 25479.2237 1-4 EEL = 341409.1904 VDWAALS = 230617.3033 EELEC = -2879528.2472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 88319.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644288.2718 EKtot = 487848.9829 EPtot = -2132137.2547 BOND = 20467.1170 ANGLE = 54167.1848 DIHED = 76244.4100 1-4 NB = 25241.0034 1-4 EEL = 341167.5624 VDWAALS = 231455.3790 EELEC = -2880879.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 88320.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644287.6934 EKtot = 487836.9702 EPtot = -2132124.6636 BOND = 20331.5045 ANGLE = 54391.0331 DIHED = 76356.7933 1-4 NB = 25262.4681 1-4 EEL = 341104.1693 VDWAALS = 231940.0970 EELEC = -2881510.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 88321.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644287.2806 EKtot = 488010.7674 EPtot = -2132298.0480 BOND = 20200.1145 ANGLE = 54366.4505 DIHED = 76174.2432 1-4 NB = 25351.2160 1-4 EEL = 341397.9752 VDWAALS = 229463.6882 EELEC = -2879251.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 88322.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644286.8092 EKtot = 488012.2487 EPtot = -2132299.0579 BOND = 20710.5678 ANGLE = 53959.5341 DIHED = 76088.7338 1-4 NB = 25195.2071 1-4 EEL = 341353.0370 VDWAALS = 230254.1769 EELEC = -2879860.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 88323.000 TEMP(K) = 318.04 PRESS = 0.0 Etot = -1644287.0463 EKtot = 486513.6318 EPtot = -2130800.6781 BOND = 20475.1842 ANGLE = 54545.9934 DIHED = 76388.7767 1-4 NB = 25299.0934 1-4 EEL = 341144.4624 VDWAALS = 231661.9877 EELEC = -2880316.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 88324.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644293.9909 EKtot = 488873.5464 EPtot = -2133167.5374 BOND = 20311.2511 ANGLE = 54225.7153 DIHED = 76220.5885 1-4 NB = 25195.8891 1-4 EEL = 341079.9315 VDWAALS = 230743.8308 EELEC = -2880944.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 88325.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644296.0643 EKtot = 487548.5108 EPtot = -2131844.5752 BOND = 20568.9406 ANGLE = 53888.7529 DIHED = 76178.1552 1-4 NB = 25285.1161 1-4 EEL = 341119.3003 VDWAALS = 230122.5016 EELEC = -2879007.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 88326.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644287.8839 EKtot = 487714.6814 EPtot = -2132002.5653 BOND = 20581.7650 ANGLE = 54193.7137 DIHED = 76262.7935 1-4 NB = 25339.3428 1-4 EEL = 341391.9985 VDWAALS = 230615.3136 EELEC = -2880387.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 88327.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644286.7696 EKtot = 487753.3965 EPtot = -2132040.1660 BOND = 20637.8085 ANGLE = 54132.1808 DIHED = 76198.0654 1-4 NB = 25165.2096 1-4 EEL = 341297.5082 VDWAALS = 231243.3843 EELEC = -2880714.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 88328.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644290.8652 EKtot = 488047.0893 EPtot = -2132337.9546 BOND = 20582.2669 ANGLE = 54181.7883 DIHED = 76359.0186 1-4 NB = 25280.4350 1-4 EEL = 341389.2994 VDWAALS = 231062.4991 EELEC = -2881193.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 88329.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644288.5775 EKtot = 487538.0055 EPtot = -2131826.5831 BOND = 20536.4468 ANGLE = 54266.6250 DIHED = 76151.3230 1-4 NB = 25139.8837 1-4 EEL = 341032.5183 VDWAALS = 230375.9376 EELEC = -2879329.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 88330.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644287.2432 EKtot = 488215.6559 EPtot = -2132502.8991 BOND = 20567.1717 ANGLE = 54155.6108 DIHED = 76161.1620 1-4 NB = 25159.4149 1-4 EEL = 341127.0369 VDWAALS = 229387.2036 EELEC = -2879060.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 88331.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644277.3798 EKtot = 487087.3074 EPtot = -2131364.6872 BOND = 20543.2196 ANGLE = 54299.7118 DIHED = 76081.9903 1-4 NB = 25200.3123 1-4 EEL = 340920.4613 VDWAALS = 230315.6841 EELEC = -2878726.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 88332.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644291.1124 EKtot = 487534.3598 EPtot = -2131825.4722 BOND = 20564.2399 ANGLE = 54341.1379 DIHED = 76271.2448 1-4 NB = 25283.6328 1-4 EEL = 341142.0904 VDWAALS = 230749.2470 EELEC = -2880177.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 88333.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644287.4455 EKtot = 488046.2339 EPtot = -2132333.6794 BOND = 20539.7369 ANGLE = 54090.1176 DIHED = 76139.6130 1-4 NB = 25351.9393 1-4 EEL = 341202.0715 VDWAALS = 230918.9424 EELEC = -2880576.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 88334.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644288.5181 EKtot = 487966.5867 EPtot = -2132255.1048 BOND = 20300.1860 ANGLE = 54377.7301 DIHED = 75999.9538 1-4 NB = 25292.3760 1-4 EEL = 341001.8643 VDWAALS = 231653.1450 EELEC = -2880880.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 88335.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644284.2186 EKtot = 487293.0068 EPtot = -2131577.2254 BOND = 20624.8720 ANGLE = 54453.3676 DIHED = 76351.2517 1-4 NB = 25152.8684 1-4 EEL = 340943.6840 VDWAALS = 229919.4711 EELEC = -2879022.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 88336.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644283.1251 EKtot = 487614.8344 EPtot = -2131897.9595 BOND = 20610.3082 ANGLE = 54345.0662 DIHED = 76327.7216 1-4 NB = 25157.1788 1-4 EEL = 340883.1253 VDWAALS = 230391.4676 EELEC = -2879612.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 88337.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644286.8721 EKtot = 487016.8894 EPtot = -2131303.7615 BOND = 20544.7286 ANGLE = 54303.4089 DIHED = 76223.3794 1-4 NB = 25159.0056 1-4 EEL = 341149.7798 VDWAALS = 229078.7724 EELEC = -2877762.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 88338.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644285.8834 EKtot = 487522.2503 EPtot = -2131808.1337 BOND = 20786.2531 ANGLE = 54412.1566 DIHED = 76054.4692 1-4 NB = 25225.6976 1-4 EEL = 341029.9763 VDWAALS = 230145.5196 EELEC = -2879462.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 88339.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644292.8306 EKtot = 487889.3913 EPtot = -2132182.2218 BOND = 20477.8740 ANGLE = 54484.9252 DIHED = 76203.9552 1-4 NB = 25187.1343 1-4 EEL = 341222.9294 VDWAALS = 230982.4510 EELEC = -2880741.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 88340.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644288.8705 EKtot = 487880.4623 EPtot = -2132169.3328 BOND = 20496.0587 ANGLE = 54594.3804 DIHED = 76329.0674 1-4 NB = 25243.5126 1-4 EEL = 341068.8933 VDWAALS = 229672.2119 EELEC = -2879573.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 88341.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644293.1259 EKtot = 488541.4962 EPtot = -2132834.6221 BOND = 20487.0909 ANGLE = 54224.9981 DIHED = 76130.1001 1-4 NB = 25244.4489 1-4 EEL = 341149.4380 VDWAALS = 230303.9239 EELEC = -2880374.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 88342.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644286.6238 EKtot = 487825.3154 EPtot = -2132111.9392 BOND = 20384.1562 ANGLE = 54347.5099 DIHED = 76062.4365 1-4 NB = 25261.4446 1-4 EEL = 341209.4859 VDWAALS = 230340.2678 EELEC = -2879717.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 88343.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644288.7599 EKtot = 487295.5389 EPtot = -2131584.2988 BOND = 20306.5862 ANGLE = 54525.8298 DIHED = 76325.3208 1-4 NB = 25262.2071 1-4 EEL = 341393.8824 VDWAALS = 228509.2715 EELEC = -2877907.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 88344.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644293.6477 EKtot = 487903.8811 EPtot = -2132197.5287 BOND = 20491.6564 ANGLE = 54422.7681 DIHED = 76230.9509 1-4 NB = 25324.3663 1-4 EEL = 341285.8864 VDWAALS = 230336.5483 EELEC = -2880289.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 88345.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644292.3417 EKtot = 487743.4922 EPtot = -2132035.8338 BOND = 20506.9360 ANGLE = 54387.3764 DIHED = 76105.7339 1-4 NB = 25281.7007 1-4 EEL = 341214.2440 VDWAALS = 230231.3310 EELEC = -2879763.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 88346.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644291.4821 EKtot = 488418.9968 EPtot = -2132710.4789 BOND = 20478.8474 ANGLE = 54162.9927 DIHED = 76131.4534 1-4 NB = 25356.3715 1-4 EEL = 341165.3936 VDWAALS = 231122.8849 EELEC = -2881128.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 88347.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644289.9893 EKtot = 487877.0598 EPtot = -2132167.0491 BOND = 20334.7727 ANGLE = 54255.7276 DIHED = 76315.6235 1-4 NB = 25178.3603 1-4 EEL = 340859.1291 VDWAALS = 230894.8832 EELEC = -2880005.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 88348.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644295.3982 EKtot = 487008.4390 EPtot = -2131303.8372 BOND = 20421.0164 ANGLE = 54207.2033 DIHED = 76203.5283 1-4 NB = 25248.7475 1-4 EEL = 340915.7094 VDWAALS = 230242.9135 EELEC = -2878542.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 88349.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644292.9264 EKtot = 488281.2962 EPtot = -2132574.2226 BOND = 20429.3567 ANGLE = 54494.2291 DIHED = 76218.4070 1-4 NB = 25227.1800 1-4 EEL = 340926.5814 VDWAALS = 230660.7731 EELEC = -2880530.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 88350.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644287.5330 EKtot = 487485.6762 EPtot = -2131773.2093 BOND = 20434.6912 ANGLE = 54509.9943 DIHED = 76138.8074 1-4 NB = 25338.7244 1-4 EEL = 341089.3208 VDWAALS = 230397.1442 EELEC = -2879681.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 88351.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644294.9413 EKtot = 487625.1490 EPtot = -2131920.0903 BOND = 20590.1046 ANGLE = 54298.8219 DIHED = 76110.9885 1-4 NB = 25234.1784 1-4 EEL = 341060.6659 VDWAALS = 231361.0112 EELEC = -2880575.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 88352.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644288.9114 EKtot = 488014.1350 EPtot = -2132303.0464 BOND = 20506.0638 ANGLE = 54188.9638 DIHED = 76087.2516 1-4 NB = 25253.3364 1-4 EEL = 341261.3637 VDWAALS = 230161.1777 EELEC = -2879761.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 88353.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644291.3908 EKtot = 487816.7272 EPtot = -2132108.1180 BOND = 20381.6467 ANGLE = 54502.2594 DIHED = 76156.1328 1-4 NB = 25366.7435 1-4 EEL = 341212.1136 VDWAALS = 231044.8879 EELEC = -2880771.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 88354.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644286.9413 EKtot = 488090.7679 EPtot = -2132377.7092 BOND = 20368.1106 ANGLE = 54609.2597 DIHED = 76123.5027 1-4 NB = 25198.6250 1-4 EEL = 341130.9430 VDWAALS = 229850.0194 EELEC = -2879658.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 88355.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644292.5874 EKtot = 488217.0709 EPtot = -2132509.6583 BOND = 20572.6707 ANGLE = 54349.3592 DIHED = 76122.6368 1-4 NB = 25278.1242 1-4 EEL = 341205.1915 VDWAALS = 231483.2896 EELEC = -2881520.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 88356.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644290.0384 EKtot = 487309.2784 EPtot = -2131599.3168 BOND = 20620.5647 ANGLE = 54448.5309 DIHED = 76007.5474 1-4 NB = 25355.4420 1-4 EEL = 340966.4044 VDWAALS = 229575.8080 EELEC = -2878573.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 88357.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644292.6051 EKtot = 487867.0886 EPtot = -2132159.6937 BOND = 20348.2282 ANGLE = 54292.8674 DIHED = 76222.0923 1-4 NB = 25275.9918 1-4 EEL = 341150.2586 VDWAALS = 230686.1864 EELEC = -2880135.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 88358.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644292.2617 EKtot = 487921.6460 EPtot = -2132213.9077 BOND = 20489.0697 ANGLE = 54474.5571 DIHED = 76002.6691 1-4 NB = 25342.0661 1-4 EEL = 341307.6610 VDWAALS = 231062.3380 EELEC = -2880892.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 88359.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644295.2973 EKtot = 488342.4775 EPtot = -2132637.7749 BOND = 20319.9354 ANGLE = 54177.2544 DIHED = 76204.8148 1-4 NB = 25371.2292 1-4 EEL = 341137.1342 VDWAALS = 231989.9341 EELEC = -2881838.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 88360.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644290.1955 EKtot = 487644.5098 EPtot = -2131934.7053 BOND = 20389.3623 ANGLE = 54678.0929 DIHED = 76239.7637 1-4 NB = 25170.1866 1-4 EEL = 341164.1723 VDWAALS = 230970.0497 EELEC = -2880546.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 88361.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644293.1607 EKtot = 488659.7849 EPtot = -2132952.9455 BOND = 20266.8685 ANGLE = 54351.2859 DIHED = 76242.2769 1-4 NB = 25303.6409 1-4 EEL = 341154.4085 VDWAALS = 231137.6332 EELEC = -2881409.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 88362.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644287.0477 EKtot = 487424.6011 EPtot = -2131711.6487 BOND = 20417.4654 ANGLE = 54639.5224 DIHED = 76092.5149 1-4 NB = 25164.8451 1-4 EEL = 341019.5534 VDWAALS = 230147.6956 EELEC = -2879193.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 88363.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644288.3552 EKtot = 488645.4454 EPtot = -2132933.8006 BOND = 20372.1381 ANGLE = 54359.4767 DIHED = 76110.3287 1-4 NB = 25262.2649 1-4 EEL = 341430.5974 VDWAALS = 231432.9185 EELEC = -2881901.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 88364.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644287.1088 EKtot = 488815.8242 EPtot = -2133102.9330 BOND = 20547.7665 ANGLE = 54414.2883 DIHED = 76049.1031 1-4 NB = 25193.5409 1-4 EEL = 340951.6800 VDWAALS = 230904.4682 EELEC = -2881163.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 88365.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644291.7816 EKtot = 487517.8333 EPtot = -2131809.6149 BOND = 20570.9992 ANGLE = 54443.0525 DIHED = 76171.1079 1-4 NB = 25280.2802 1-4 EEL = 340855.3611 VDWAALS = 231992.6589 EELEC = -2881123.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 88366.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644285.7897 EKtot = 487460.4649 EPtot = -2131746.2547 BOND = 20752.6854 ANGLE = 54122.2566 DIHED = 76108.8513 1-4 NB = 25279.4858 1-4 EEL = 341128.3652 VDWAALS = 230954.8742 EELEC = -2880092.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 88367.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644292.0731 EKtot = 487877.0921 EPtot = -2132169.1652 BOND = 20291.6184 ANGLE = 54498.7153 DIHED = 76196.3457 1-4 NB = 25278.1083 1-4 EEL = 341225.8739 VDWAALS = 233090.8158 EELEC = -2882750.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 88368.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644287.6865 EKtot = 487929.3637 EPtot = -2132217.0502 BOND = 20679.1353 ANGLE = 54219.7269 DIHED = 76308.7897 1-4 NB = 25323.9516 1-4 EEL = 341336.0603 VDWAALS = 231750.2729 EELEC = -2881834.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 88369.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644283.3609 EKtot = 487950.2664 EPtot = -2132233.6272 BOND = 20616.7381 ANGLE = 54421.0602 DIHED = 76080.5385 1-4 NB = 25364.7227 1-4 EEL = 341050.6027 VDWAALS = 231261.1007 EELEC = -2881028.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 88370.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644285.7606 EKtot = 488173.5586 EPtot = -2132459.3193 BOND = 20504.2645 ANGLE = 54436.4355 DIHED = 76317.5455 1-4 NB = 25262.6986 1-4 EEL = 340976.5364 VDWAALS = 230096.3448 EELEC = -2880053.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 88371.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644289.0520 EKtot = 488058.2066 EPtot = -2132347.2587 BOND = 20705.2898 ANGLE = 54352.5903 DIHED = 76251.0290 1-4 NB = 25321.5400 1-4 EEL = 341379.6046 VDWAALS = 230977.5750 EELEC = -2881334.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 88372.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644285.5965 EKtot = 487299.7866 EPtot = -2131585.3831 BOND = 20633.8827 ANGLE = 54459.0479 DIHED = 76128.5283 1-4 NB = 25112.7917 1-4 EEL = 341059.9382 VDWAALS = 230327.2593 EELEC = -2879306.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 88373.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644286.4851 EKtot = 488340.0446 EPtot = -2132626.5297 BOND = 20594.1041 ANGLE = 54371.0345 DIHED = 76128.7797 1-4 NB = 25273.8877 1-4 EEL = 341037.3671 VDWAALS = 231470.1648 EELEC = -2881501.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 88374.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644286.6079 EKtot = 488126.0928 EPtot = -2132412.7007 BOND = 20445.7117 ANGLE = 54638.6663 DIHED = 76102.5634 1-4 NB = 25330.6012 1-4 EEL = 341097.6680 VDWAALS = 231224.3926 EELEC = -2881252.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 88375.000 TEMP(K) = 319.77 PRESS = 0.0 Etot = -1644289.8190 EKtot = 489164.9498 EPtot = -2133454.7689 BOND = 20557.8943 ANGLE = 54421.3181 DIHED = 76064.6069 1-4 NB = 25198.7807 1-4 EEL = 341401.9092 VDWAALS = 231728.8555 EELEC = -2882828.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 88376.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644286.2047 EKtot = 488559.7683 EPtot = -2132845.9730 BOND = 20449.7796 ANGLE = 54304.2771 DIHED = 76268.3058 1-4 NB = 25189.8594 1-4 EEL = 341184.9872 VDWAALS = 230054.5334 EELEC = -2880297.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 88377.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644285.6586 EKtot = 488348.9806 EPtot = -2132634.6392 BOND = 20586.4313 ANGLE = 54758.6887 DIHED = 76245.9607 1-4 NB = 25073.5429 1-4 EEL = 340947.0439 VDWAALS = 231072.6955 EELEC = -2881319.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 88378.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644288.7282 EKtot = 487736.6493 EPtot = -2132025.3775 BOND = 20188.6945 ANGLE = 54591.9260 DIHED = 76169.3081 1-4 NB = 25345.5911 1-4 EEL = 340884.6752 VDWAALS = 231269.6999 EELEC = -2880475.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 88379.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644286.1038 EKtot = 487682.2605 EPtot = -2131968.3643 BOND = 20317.7926 ANGLE = 54408.4094 DIHED = 76103.6913 1-4 NB = 25364.6279 1-4 EEL = 341089.7241 VDWAALS = 230197.4598 EELEC = -2879450.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 88380.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644283.9973 EKtot = 488681.5619 EPtot = -2132965.5592 BOND = 20514.7845 ANGLE = 54247.8056 DIHED = 76211.2704 1-4 NB = 25150.9426 1-4 EEL = 341083.1798 VDWAALS = 230325.5445 EELEC = -2880499.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 88381.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644282.2157 EKtot = 488066.3661 EPtot = -2132348.5818 BOND = 20602.8799 ANGLE = 54238.2533 DIHED = 76142.1195 1-4 NB = 25167.8513 1-4 EEL = 341008.3400 VDWAALS = 230443.5296 EELEC = -2879951.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 88382.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644280.4004 EKtot = 488309.4187 EPtot = -2132589.8191 BOND = 20436.6465 ANGLE = 54368.8678 DIHED = 76253.3763 1-4 NB = 25234.0655 1-4 EEL = 341230.3114 VDWAALS = 231186.0255 EELEC = -2881299.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 88383.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644285.3398 EKtot = 487908.6570 EPtot = -2132193.9967 BOND = 20527.7981 ANGLE = 54504.1295 DIHED = 76235.1186 1-4 NB = 25262.8025 1-4 EEL = 340823.3240 VDWAALS = 230967.6354 EELEC = -2880514.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 88384.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644288.8838 EKtot = 488029.7723 EPtot = -2132318.6561 BOND = 20650.5663 ANGLE = 54556.5436 DIHED = 76256.5476 1-4 NB = 25163.8049 1-4 EEL = 341277.3531 VDWAALS = 232573.4678 EELEC = -2882796.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 88385.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644286.2552 EKtot = 487976.8506 EPtot = -2132263.1058 BOND = 20699.2088 ANGLE = 54272.1475 DIHED = 76295.2611 1-4 NB = 25180.3635 1-4 EEL = 341170.4223 VDWAALS = 230000.9397 EELEC = -2879881.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 88386.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644288.2961 EKtot = 487973.4424 EPtot = -2132261.7385 BOND = 20389.5610 ANGLE = 54506.5258 DIHED = 76359.6965 1-4 NB = 25194.2293 1-4 EEL = 340907.9528 VDWAALS = 232236.1790 EELEC = -2881855.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 88387.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644284.0740 EKtot = 487613.6587 EPtot = -2131897.7326 BOND = 20569.1817 ANGLE = 54482.4365 DIHED = 76233.8371 1-4 NB = 25173.9979 1-4 EEL = 340857.1988 VDWAALS = 230403.3013 EELEC = -2879617.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 88388.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644282.7896 EKtot = 487113.7077 EPtot = -2131396.4973 BOND = 20619.6272 ANGLE = 54708.9758 DIHED = 76091.3324 1-4 NB = 25279.1985 1-4 EEL = 341289.6765 VDWAALS = 231368.3075 EELEC = -2880753.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 88389.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644285.8188 EKtot = 488662.8929 EPtot = -2132948.7117 BOND = 20704.3947 ANGLE = 54373.9925 DIHED = 76117.9836 1-4 NB = 25216.5403 1-4 EEL = 341197.5933 VDWAALS = 231285.7636 EELEC = -2881844.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 88390.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644279.8551 EKtot = 487639.4716 EPtot = -2131919.3268 BOND = 20582.7349 ANGLE = 54451.1686 DIHED = 76259.7413 1-4 NB = 25325.8122 1-4 EEL = 341388.6291 VDWAALS = 231902.9270 EELEC = -2881830.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 88391.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644276.4268 EKtot = 487083.6097 EPtot = -2131360.0365 BOND = 20458.5083 ANGLE = 54581.3924 DIHED = 76099.4293 1-4 NB = 25377.7826 1-4 EEL = 341248.5281 VDWAALS = 231503.0672 EELEC = -2880628.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 88392.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644286.4101 EKtot = 488367.4639 EPtot = -2132653.8740 BOND = 20436.9919 ANGLE = 54524.4286 DIHED = 76453.8355 1-4 NB = 25245.0531 1-4 EEL = 341265.3259 VDWAALS = 232407.2878 EELEC = -2882986.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 88393.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644287.8445 EKtot = 487734.6963 EPtot = -2132022.5407 BOND = 20666.1994 ANGLE = 54442.6175 DIHED = 76239.0734 1-4 NB = 25283.1614 1-4 EEL = 340967.1140 VDWAALS = 230225.6875 EELEC = -2879846.3940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 88394.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644282.1798 EKtot = 487568.0691 EPtot = -2131850.2489 BOND = 20463.4081 ANGLE = 54806.4914 DIHED = 76388.9474 1-4 NB = 25258.4792 1-4 EEL = 340941.3166 VDWAALS = 230663.7119 EELEC = -2880372.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 88395.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644290.6470 EKtot = 487907.7162 EPtot = -2132198.3632 BOND = 20478.6048 ANGLE = 54415.6918 DIHED = 76235.5282 1-4 NB = 25325.2531 1-4 EEL = 341454.5423 VDWAALS = 230369.5622 EELEC = -2880477.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 88396.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644286.0941 EKtot = 487704.8824 EPtot = -2131990.9765 BOND = 20747.8323 ANGLE = 54715.7417 DIHED = 76430.8088 1-4 NB = 25257.7069 1-4 EEL = 341235.7333 VDWAALS = 230788.5375 EELEC = -2881167.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 88397.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644288.0184 EKtot = 488088.7498 EPtot = -2132376.7681 BOND = 20522.8383 ANGLE = 54597.5588 DIHED = 76172.1666 1-4 NB = 25193.3359 1-4 EEL = 340968.3126 VDWAALS = 231358.1213 EELEC = -2881189.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 88398.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644283.1861 EKtot = 488165.2054 EPtot = -2132448.3914 BOND = 20555.6385 ANGLE = 54389.5674 DIHED = 76131.0001 1-4 NB = 25292.5204 1-4 EEL = 341162.1868 VDWAALS = 230939.2134 EELEC = -2880918.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 88399.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644287.1042 EKtot = 487774.2310 EPtot = -2132061.3351 BOND = 20466.1598 ANGLE = 54479.5073 DIHED = 76288.3210 1-4 NB = 25195.2799 1-4 EEL = 341096.7483 VDWAALS = 230022.7434 EELEC = -2879610.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 88400.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644286.0434 EKtot = 487371.3902 EPtot = -2131657.4336 BOND = 20528.8758 ANGLE = 54297.5991 DIHED = 76265.6041 1-4 NB = 25263.8006 1-4 EEL = 341164.7298 VDWAALS = 231297.8281 EELEC = -2880475.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 88400.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644291.5287 EKtot = 487867.5345 EPtot = -2132159.0632 BOND = 20486.7087 ANGLE = 54346.4376 DIHED = 76186.5622 1-4 NB = 25246.0851 1-4 EEL = 341192.5095 VDWAALS = 230705.9372 EELEC = -2880323.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 88400.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 4.6408 EKtot = 458.5242 EPtot = 459.6185 BOND = 121.7408 ANGLE = 189.5998 DIHED = 101.6307 1-4 NB = 70.4445 1-4 EEL = 163.4004 VDWAALS = 717.2554 EELEC = 939.8357 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.5295 Ewald error estimate: 0.1905E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10734.63 23.95 | Nonbond 31994.06 71.37 | Bond 12.19 0.03 | Angle 94.52 0.21 | Dihedral 390.21 0.87 | Shake 821.40 1.83 | RunMD 782.30 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44829.91 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.39 9.27 | Build List 1409.60 3.14 | --------------------------------- | Total 5564.99 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16440.03 36.67 | Exclude Masked 473.65 1.06 | Other 1465.27 3.27 | --------------------------------- | Total 18378.95 41.00 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 498.16 1.11 | Grid Charges 548.06 1.22 | Scalar Sum 1981.65 4.42 | Gradient Sum 946.41 2.11 | FFT 3852.03 8.59 | --------------------------------- | Total 7826.31 17.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.65 0.47 | Image Reassign 14.22 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.45 0.50 | Master Setup CPU time: 5.90 seconds | Master NonSetup CPU time: 46865.03 seconds | Master Total CPU time: 46870.94 seconds 13.02 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46966 seconds | Master Total wall time: 46973 seconds 13.05 hours