------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 01/02/2009 at 13:42:28 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod80.out | INPCRD: 116_1XCK_apo_temp320_prod79.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod80.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod80.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 = 90900.000 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) = 90901.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644255.8368 EKtot = 488192.5912 EPtot = -2132448.4280 BOND = 20387.1054 ANGLE = 54277.6107 DIHED = 76223.8205 1-4 NB = 25280.0324 1-4 EEL = 341227.5348 VDWAALS = 230695.1089 EELEC = -2880539.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 90902.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644251.0352 EKtot = 488262.3028 EPtot = -2132513.3380 BOND = 20329.1618 ANGLE = 54406.8396 DIHED = 76101.0273 1-4 NB = 25327.7733 1-4 EEL = 341094.0780 VDWAALS = 229180.2461 EELEC = -2878952.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 90903.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644250.0113 EKtot = 488560.1491 EPtot = -2132810.1603 BOND = 20357.8814 ANGLE = 54436.8966 DIHED = 76161.4397 1-4 NB = 25207.6274 1-4 EEL = 340962.8467 VDWAALS = 230835.6703 EELEC = -2880772.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 90904.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644246.3956 EKtot = 487630.3051 EPtot = -2131876.7007 BOND = 20477.5759 ANGLE = 54509.4459 DIHED = 76071.9836 1-4 NB = 25364.5717 1-4 EEL = 341092.4079 VDWAALS = 231098.0402 EELEC = -2880490.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 90905.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644250.5053 EKtot = 488019.4790 EPtot = -2132269.9843 BOND = 20462.4543 ANGLE = 54616.2581 DIHED = 76119.5127 1-4 NB = 25192.1299 1-4 EEL = 340769.7859 VDWAALS = 230485.1291 EELEC = -2879915.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 90906.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644251.9466 EKtot = 487862.5914 EPtot = -2132114.5380 BOND = 20218.0843 ANGLE = 54665.3172 DIHED = 76062.8478 1-4 NB = 25405.7535 1-4 EEL = 341184.3183 VDWAALS = 231814.0079 EELEC = -2881464.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 90907.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644245.0920 EKtot = 487479.7534 EPtot = -2131724.8453 BOND = 20320.8773 ANGLE = 54462.9844 DIHED = 76106.5022 1-4 NB = 25381.9867 1-4 EEL = 340856.7908 VDWAALS = 229848.9378 EELEC = -2878702.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 90908.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644247.1779 EKtot = 488025.2049 EPtot = -2132272.3828 BOND = 20401.7172 ANGLE = 54559.4764 DIHED = 76174.0375 1-4 NB = 25419.4929 1-4 EEL = 341138.6881 VDWAALS = 231103.3093 EELEC = -2881069.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 90909.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644251.0891 EKtot = 487825.5152 EPtot = -2132076.6043 BOND = 20538.4135 ANGLE = 54309.2821 DIHED = 76200.0224 1-4 NB = 25223.3171 1-4 EEL = 341001.5276 VDWAALS = 231012.8731 EELEC = -2880362.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 90910.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644246.3279 EKtot = 487394.1127 EPtot = -2131640.4406 BOND = 20561.3877 ANGLE = 54286.0661 DIHED = 76335.4293 1-4 NB = 25228.4413 1-4 EEL = 341072.5692 VDWAALS = 231039.5011 EELEC = -2880163.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 90911.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644250.6376 EKtot = 488736.0278 EPtot = -2132986.6653 BOND = 20524.3623 ANGLE = 54340.1427 DIHED = 76314.9478 1-4 NB = 25179.6323 1-4 EEL = 340844.1961 VDWAALS = 230677.8257 EELEC = -2880867.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 90912.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644245.4071 EKtot = 488279.3542 EPtot = -2132524.7613 BOND = 20248.1590 ANGLE = 54508.9570 DIHED = 76190.2492 1-4 NB = 25341.6239 1-4 EEL = 341343.2700 VDWAALS = 231226.5695 EELEC = -2881383.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 90913.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644245.2636 EKtot = 488318.2344 EPtot = -2132563.4980 BOND = 20437.3576 ANGLE = 54609.3255 DIHED = 76219.9746 1-4 NB = 25217.6642 1-4 EEL = 341210.3998 VDWAALS = 230460.0788 EELEC = -2880718.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 90914.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644247.0098 EKtot = 488536.1734 EPtot = -2132783.1832 BOND = 20530.2030 ANGLE = 54351.0408 DIHED = 76489.6826 1-4 NB = 25224.3687 1-4 EEL = 341151.5119 VDWAALS = 230833.4618 EELEC = -2881363.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 90915.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644250.1197 EKtot = 488156.7119 EPtot = -2132406.8316 BOND = 20511.1680 ANGLE = 54504.0684 DIHED = 76207.6014 1-4 NB = 25232.8423 1-4 EEL = 341038.9887 VDWAALS = 231777.6378 EELEC = -2881679.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 90916.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644247.7922 EKtot = 488092.6300 EPtot = -2132340.4222 BOND = 20419.6263 ANGLE = 54266.7640 DIHED = 76434.8763 1-4 NB = 25253.1133 1-4 EEL = 340884.8195 VDWAALS = 229995.6236 EELEC = -2879595.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 90917.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644247.4210 EKtot = 488278.4436 EPtot = -2132525.8646 BOND = 20356.3175 ANGLE = 54662.3188 DIHED = 76245.1443 1-4 NB = 25263.2917 1-4 EEL = 340907.5215 VDWAALS = 229874.5969 EELEC = -2879835.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 90918.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644249.3397 EKtot = 488823.4952 EPtot = -2133072.8349 BOND = 20529.7881 ANGLE = 54434.4653 DIHED = 76313.0133 1-4 NB = 25306.1049 1-4 EEL = 341074.6243 VDWAALS = 230503.9064 EELEC = -2881234.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 90919.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644251.1769 EKtot = 487832.6354 EPtot = -2132083.8123 BOND = 20472.1559 ANGLE = 54592.7836 DIHED = 76110.5530 1-4 NB = 25221.5745 1-4 EEL = 341068.7555 VDWAALS = 231114.6352 EELEC = -2880664.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 90920.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644246.9898 EKtot = 488330.3915 EPtot = -2132577.3813 BOND = 20420.0893 ANGLE = 54491.3810 DIHED = 76156.5063 1-4 NB = 25279.7094 1-4 EEL = 340897.1542 VDWAALS = 231281.2725 EELEC = -2881103.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 90921.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644249.6765 EKtot = 487941.9309 EPtot = -2132191.6074 BOND = 20442.3474 ANGLE = 54252.1219 DIHED = 76188.3871 1-4 NB = 25244.5901 1-4 EEL = 341178.1695 VDWAALS = 230402.1467 EELEC = -2879899.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 90922.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644250.2326 EKtot = 488343.6674 EPtot = -2132593.9000 BOND = 20581.3185 ANGLE = 54226.7729 DIHED = 76164.3381 1-4 NB = 25206.9468 1-4 EEL = 341287.8841 VDWAALS = 230825.9122 EELEC = -2880887.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 90923.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644252.3721 EKtot = 488499.9284 EPtot = -2132752.3005 BOND = 20491.6427 ANGLE = 54165.5948 DIHED = 76225.4795 1-4 NB = 25320.4340 1-4 EEL = 341340.2506 VDWAALS = 231936.9280 EELEC = -2882232.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 90924.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644251.4260 EKtot = 487584.1967 EPtot = -2131835.6227 BOND = 20549.3793 ANGLE = 54349.3866 DIHED = 76178.3268 1-4 NB = 25206.8887 1-4 EEL = 341053.9819 VDWAALS = 230958.1597 EELEC = -2880131.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 90925.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644254.1440 EKtot = 488264.0561 EPtot = -2132518.2001 BOND = 20421.8394 ANGLE = 54053.4418 DIHED = 76315.4582 1-4 NB = 25198.8003 1-4 EEL = 341244.4262 VDWAALS = 231290.2120 EELEC = -2881042.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 90926.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644248.6768 EKtot = 487236.4651 EPtot = -2131485.1419 BOND = 20617.7884 ANGLE = 53941.5322 DIHED = 76041.0026 1-4 NB = 25272.0621 1-4 EEL = 341196.0425 VDWAALS = 231597.1946 EELEC = -2880150.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 90927.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644251.8785 EKtot = 487789.8554 EPtot = -2132041.7339 BOND = 20572.6967 ANGLE = 54407.4595 DIHED = 76320.4311 1-4 NB = 25375.7364 1-4 EEL = 340990.6055 VDWAALS = 230382.9524 EELEC = -2880091.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 90928.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644248.5704 EKtot = 488013.4503 EPtot = -2132262.0207 BOND = 20280.8110 ANGLE = 54571.0147 DIHED = 76149.3695 1-4 NB = 25325.1810 1-4 EEL = 341042.3639 VDWAALS = 230580.8777 EELEC = -2880211.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 90929.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644247.6219 EKtot = 488628.3662 EPtot = -2132875.9881 BOND = 20617.5353 ANGLE = 54333.0276 DIHED = 76064.7216 1-4 NB = 25278.7854 1-4 EEL = 341163.8054 VDWAALS = 230147.5661 EELEC = -2880481.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 90930.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644250.3939 EKtot = 488342.8293 EPtot = -2132593.2232 BOND = 20387.7524 ANGLE = 54303.3592 DIHED = 76064.8022 1-4 NB = 25332.2297 1-4 EEL = 341164.2072 VDWAALS = 230387.8385 EELEC = -2880233.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 90931.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644249.1520 EKtot = 488051.7770 EPtot = -2132300.9290 BOND = 20572.4548 ANGLE = 54440.5674 DIHED = 76095.9523 1-4 NB = 25245.0884 1-4 EEL = 341271.6312 VDWAALS = 229908.0665 EELEC = -2879834.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 90932.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644255.9146 EKtot = 487776.3517 EPtot = -2132032.2663 BOND = 20502.4054 ANGLE = 54080.1483 DIHED = 76190.4903 1-4 NB = 25282.6437 1-4 EEL = 341171.2930 VDWAALS = 230737.0619 EELEC = -2879996.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 90933.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644249.9275 EKtot = 487627.4234 EPtot = -2131877.3509 BOND = 20600.1702 ANGLE = 54145.8067 DIHED = 76289.1864 1-4 NB = 25347.1991 1-4 EEL = 341020.9996 VDWAALS = 231243.4410 EELEC = -2880524.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 90934.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644249.0196 EKtot = 487314.7256 EPtot = -2131563.7452 BOND = 20622.1505 ANGLE = 54417.6336 DIHED = 76163.3837 1-4 NB = 25227.5488 1-4 EEL = 341085.2678 VDWAALS = 230896.5997 EELEC = -2879976.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 90935.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644254.1048 EKtot = 487052.4273 EPtot = -2131306.5321 BOND = 20451.1842 ANGLE = 54487.2745 DIHED = 76189.0717 1-4 NB = 25290.4461 1-4 EEL = 341286.1504 VDWAALS = 230687.0128 EELEC = -2879697.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 90936.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644247.8619 EKtot = 487434.1382 EPtot = -2131682.0002 BOND = 20529.2839 ANGLE = 54424.5928 DIHED = 76047.0809 1-4 NB = 25375.9521 1-4 EEL = 341016.0030 VDWAALS = 230504.1753 EELEC = -2879579.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 90937.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644253.1255 EKtot = 487523.1654 EPtot = -2131776.2910 BOND = 20253.7186 ANGLE = 54466.9925 DIHED = 76241.4474 1-4 NB = 25201.8684 1-4 EEL = 341180.0365 VDWAALS = 230944.8144 EELEC = -2880065.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 90938.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644252.7614 EKtot = 487815.1191 EPtot = -2132067.8805 BOND = 20312.1751 ANGLE = 54459.9041 DIHED = 76328.8656 1-4 NB = 25226.6311 1-4 EEL = 341323.3858 VDWAALS = 229664.1474 EELEC = -2879382.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 90939.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644246.1309 EKtot = 488343.8019 EPtot = -2132589.9329 BOND = 20536.1676 ANGLE = 54313.1338 DIHED = 76101.2190 1-4 NB = 25213.3346 1-4 EEL = 341240.5964 VDWAALS = 231551.4970 EELEC = -2881545.8812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 90940.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644249.7704 EKtot = 488142.2814 EPtot = -2132392.0517 BOND = 20209.8969 ANGLE = 54073.8254 DIHED = 76194.5366 1-4 NB = 25395.9343 1-4 EEL = 341286.9270 VDWAALS = 231095.0038 EELEC = -2880648.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 90941.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644245.8079 EKtot = 488241.3493 EPtot = -2132487.1572 BOND = 20493.8263 ANGLE = 54398.5620 DIHED = 76156.3683 1-4 NB = 25207.6288 1-4 EEL = 341045.8192 VDWAALS = 229564.5835 EELEC = -2879353.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 90942.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644242.3329 EKtot = 488256.0546 EPtot = -2132498.3875 BOND = 20513.7943 ANGLE = 54422.5230 DIHED = 76195.5945 1-4 NB = 25229.4408 1-4 EEL = 341078.5425 VDWAALS = 230659.7581 EELEC = -2880598.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 90943.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644242.6787 EKtot = 487539.2649 EPtot = -2131781.9436 BOND = 20457.8643 ANGLE = 54613.9882 DIHED = 76179.5828 1-4 NB = 25215.5081 1-4 EEL = 341358.2815 VDWAALS = 230251.2244 EELEC = -2879858.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 90944.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644244.8958 EKtot = 487617.0449 EPtot = -2131861.9407 BOND = 20413.3158 ANGLE = 54503.5720 DIHED = 76023.0064 1-4 NB = 25276.7172 1-4 EEL = 341019.0331 VDWAALS = 229865.4668 EELEC = -2878963.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 90945.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644258.1467 EKtot = 488199.8763 EPtot = -2132458.0230 BOND = 20327.3318 ANGLE = 54401.0108 DIHED = 76245.1436 1-4 NB = 25257.3221 1-4 EEL = 340879.1546 VDWAALS = 230634.0696 EELEC = -2880202.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 90946.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644247.2763 EKtot = 488084.9735 EPtot = -2132332.2499 BOND = 20640.6984 ANGLE = 54403.6485 DIHED = 76287.1211 1-4 NB = 25270.5587 1-4 EEL = 341213.7789 VDWAALS = 229983.3541 EELEC = -2880131.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 90947.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644254.3535 EKtot = 488791.8414 EPtot = -2133046.1949 BOND = 20476.6507 ANGLE = 54469.6895 DIHED = 76182.5447 1-4 NB = 25095.3445 1-4 EEL = 340879.6506 VDWAALS = 231943.8468 EELEC = -2882093.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 90948.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644247.8321 EKtot = 487847.3272 EPtot = -2132095.1593 BOND = 20592.3211 ANGLE = 54309.8036 DIHED = 76290.7875 1-4 NB = 25254.3731 1-4 EEL = 341180.5934 VDWAALS = 230636.9032 EELEC = -2880359.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 90949.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644256.8921 EKtot = 487899.5199 EPtot = -2132156.4121 BOND = 20688.7941 ANGLE = 54224.2753 DIHED = 76372.3603 1-4 NB = 25210.1050 1-4 EEL = 340916.7698 VDWAALS = 230639.1206 EELEC = -2880207.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 90950.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644254.4175 EKtot = 488009.6417 EPtot = -2132264.0592 BOND = 20522.0194 ANGLE = 54215.0523 DIHED = 76161.0713 1-4 NB = 25172.9763 1-4 EEL = 341043.3493 VDWAALS = 230813.3357 EELEC = -2880191.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 90951.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644251.1371 EKtot = 488044.7407 EPtot = -2132295.8777 BOND = 20548.6906 ANGLE = 54105.7748 DIHED = 76046.1133 1-4 NB = 25324.6489 1-4 EEL = 341188.5698 VDWAALS = 231300.4100 EELEC = -2880810.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 90952.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644257.0785 EKtot = 488094.4932 EPtot = -2132351.5717 BOND = 20544.8485 ANGLE = 54536.4213 DIHED = 76178.1819 1-4 NB = 25305.2163 1-4 EEL = 341077.6764 VDWAALS = 229985.6589 EELEC = -2879979.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 90953.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644256.8786 EKtot = 488323.5458 EPtot = -2132580.4245 BOND = 20345.7967 ANGLE = 54432.7826 DIHED = 76095.4796 1-4 NB = 25274.2873 1-4 EEL = 341237.6687 VDWAALS = 232407.0047 EELEC = -2882373.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 90954.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644251.4551 EKtot = 487625.4381 EPtot = -2131876.8932 BOND = 20335.2447 ANGLE = 54787.6728 DIHED = 76270.5906 1-4 NB = 25198.4426 1-4 EEL = 341225.0944 VDWAALS = 229566.8986 EELEC = -2879260.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 90955.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644247.9307 EKtot = 488276.0937 EPtot = -2132524.0244 BOND = 20586.9484 ANGLE = 54404.9363 DIHED = 76228.1822 1-4 NB = 25246.4517 1-4 EEL = 341294.3828 VDWAALS = 230714.3144 EELEC = -2880999.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 90956.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644247.5795 EKtot = 487568.5955 EPtot = -2131816.1750 BOND = 20555.8593 ANGLE = 54500.4890 DIHED = 76191.9375 1-4 NB = 25334.3685 1-4 EEL = 341084.5206 VDWAALS = 230860.9206 EELEC = -2880344.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 90957.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644250.3698 EKtot = 488101.4509 EPtot = -2132351.8207 BOND = 20569.7552 ANGLE = 54325.8537 DIHED = 76324.9249 1-4 NB = 25231.8033 1-4 EEL = 341160.1261 VDWAALS = 231572.1306 EELEC = -2881536.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 90958.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644251.1778 EKtot = 488050.6883 EPtot = -2132301.8661 BOND = 20755.1917 ANGLE = 54364.9407 DIHED = 76208.7140 1-4 NB = 25236.8951 1-4 EEL = 341027.3239 VDWAALS = 230502.8051 EELEC = -2880397.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 90959.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644246.2111 EKtot = 487702.2611 EPtot = -2131948.4722 BOND = 20664.4812 ANGLE = 54368.5770 DIHED = 76218.1702 1-4 NB = 25302.2730 1-4 EEL = 341112.6994 VDWAALS = 230747.8503 EELEC = -2880362.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 90960.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644246.2052 EKtot = 488186.2178 EPtot = -2132432.4230 BOND = 20338.7665 ANGLE = 54577.7973 DIHED = 76459.3127 1-4 NB = 25380.8275 1-4 EEL = 341185.3612 VDWAALS = 230898.4877 EELEC = -2881272.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 90961.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644248.0829 EKtot = 487823.9617 EPtot = -2132072.0446 BOND = 20596.6154 ANGLE = 54406.1365 DIHED = 76268.6712 1-4 NB = 25235.6630 1-4 EEL = 341066.0683 VDWAALS = 230771.7533 EELEC = -2880416.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 90962.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644249.7035 EKtot = 488474.6761 EPtot = -2132724.3796 BOND = 20278.9073 ANGLE = 54143.4730 DIHED = 76219.5300 1-4 NB = 25374.8195 1-4 EEL = 341354.6670 VDWAALS = 230240.5306 EELEC = -2880336.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 90963.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644245.4140 EKtot = 488063.0397 EPtot = -2132308.4536 BOND = 20600.0124 ANGLE = 54444.8954 DIHED = 76127.9908 1-4 NB = 25336.5165 1-4 EEL = 340924.9231 VDWAALS = 228723.9243 EELEC = -2878466.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 90964.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644245.0538 EKtot = 487320.0180 EPtot = -2131565.0719 BOND = 20569.7756 ANGLE = 54441.7137 DIHED = 76325.8005 1-4 NB = 25311.0534 1-4 EEL = 341050.6536 VDWAALS = 231585.1968 EELEC = -2880849.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 90965.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644248.7736 EKtot = 488302.8271 EPtot = -2132551.6006 BOND = 20390.0182 ANGLE = 54271.7949 DIHED = 76320.6135 1-4 NB = 25199.2587 1-4 EEL = 340935.3988 VDWAALS = 230141.9294 EELEC = -2879810.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 90966.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644246.4921 EKtot = 487948.8314 EPtot = -2132195.3235 BOND = 20627.7313 ANGLE = 54294.7863 DIHED = 76337.0534 1-4 NB = 25354.3838 1-4 EEL = 340977.7598 VDWAALS = 230637.7948 EELEC = -2880424.8328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 90967.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644250.5957 EKtot = 488667.1233 EPtot = -2132917.7190 BOND = 20338.7928 ANGLE = 54168.5501 DIHED = 76217.5235 1-4 NB = 25344.9687 1-4 EEL = 341036.6357 VDWAALS = 229737.1798 EELEC = -2879761.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 90968.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644245.5333 EKtot = 487096.0256 EPtot = -2131341.5589 BOND = 20389.6486 ANGLE = 54178.5682 DIHED = 76343.4519 1-4 NB = 25315.6911 1-4 EEL = 341280.2113 VDWAALS = 230215.0419 EELEC = -2879064.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 90969.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644245.7737 EKtot = 488040.6813 EPtot = -2132286.4550 BOND = 20295.4354 ANGLE = 54239.7600 DIHED = 76287.7732 1-4 NB = 25263.3161 1-4 EEL = 341204.9371 VDWAALS = 230543.3463 EELEC = -2880121.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 90970.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644249.9738 EKtot = 488220.5357 EPtot = -2132470.5096 BOND = 20522.8922 ANGLE = 54369.0731 DIHED = 76186.5249 1-4 NB = 25253.6795 1-4 EEL = 340951.6256 VDWAALS = 230016.1065 EELEC = -2879770.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 90971.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644244.9346 EKtot = 487787.0607 EPtot = -2132031.9953 BOND = 20696.7427 ANGLE = 54339.1217 DIHED = 76169.8149 1-4 NB = 25312.4795 1-4 EEL = 341002.7847 VDWAALS = 231515.3819 EELEC = -2881068.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 90972.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644246.8424 EKtot = 487238.6283 EPtot = -2131485.4707 BOND = 20627.9503 ANGLE = 54270.4090 DIHED = 76246.2166 1-4 NB = 25240.3346 1-4 EEL = 341133.5442 VDWAALS = 230799.7732 EELEC = -2879803.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 90973.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644250.5598 EKtot = 487663.5839 EPtot = -2131914.1437 BOND = 20358.3656 ANGLE = 54486.0229 DIHED = 76294.1547 1-4 NB = 25238.1685 1-4 EEL = 341499.4401 VDWAALS = 229794.2394 EELEC = -2879584.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 90974.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644249.1855 EKtot = 488033.4391 EPtot = -2132282.6245 BOND = 20335.2379 ANGLE = 54347.3501 DIHED = 76307.0195 1-4 NB = 25350.4844 1-4 EEL = 341486.5576 VDWAALS = 231212.1534 EELEC = -2881321.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 90975.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644247.8972 EKtot = 487883.4295 EPtot = -2132131.3267 BOND = 20555.9501 ANGLE = 54096.3345 DIHED = 76185.9213 1-4 NB = 25331.3199 1-4 EEL = 341201.6770 VDWAALS = 229999.0824 EELEC = -2879501.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 90976.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644245.1366 EKtot = 488386.6704 EPtot = -2132631.8070 BOND = 20558.9421 ANGLE = 54058.1458 DIHED = 76050.4972 1-4 NB = 25228.5141 1-4 EEL = 341336.6587 VDWAALS = 229616.3003 EELEC = -2879480.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 90977.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644242.4116 EKtot = 487195.5278 EPtot = -2131437.9394 BOND = 20472.0098 ANGLE = 54169.0461 DIHED = 76161.6219 1-4 NB = 25214.8588 1-4 EEL = 341118.4556 VDWAALS = 229625.6662 EELEC = -2878199.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 90978.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644242.2069 EKtot = 488167.1181 EPtot = -2132409.3250 BOND = 20579.7022 ANGLE = 54072.6419 DIHED = 76288.5727 1-4 NB = 25302.4684 1-4 EEL = 341104.2232 VDWAALS = 230894.5335 EELEC = -2880651.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 90979.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644242.0978 EKtot = 488328.3017 EPtot = -2132570.3995 BOND = 20268.6715 ANGLE = 54503.0470 DIHED = 76156.8104 1-4 NB = 25353.0123 1-4 EEL = 341249.1952 VDWAALS = 231170.6808 EELEC = -2881271.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 90980.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644249.6594 EKtot = 487794.3737 EPtot = -2132044.0331 BOND = 20480.1592 ANGLE = 54247.7454 DIHED = 76241.1243 1-4 NB = 25256.4783 1-4 EEL = 341185.9356 VDWAALS = 232478.0765 EELEC = -2881933.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 90981.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644249.6315 EKtot = 487990.2133 EPtot = -2132239.8448 BOND = 20246.2104 ANGLE = 54449.9702 DIHED = 76079.1731 1-4 NB = 25353.1213 1-4 EEL = 341160.1936 VDWAALS = 231078.7455 EELEC = -2880607.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 90982.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644242.4663 EKtot = 487643.6123 EPtot = -2131886.0785 BOND = 20732.0260 ANGLE = 54607.8122 DIHED = 76156.9325 1-4 NB = 25179.4760 1-4 EEL = 341167.1118 VDWAALS = 232257.5830 EELEC = -2881987.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 90983.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644245.5344 EKtot = 487350.8796 EPtot = -2131596.4140 BOND = 20583.7627 ANGLE = 54124.9339 DIHED = 76234.9451 1-4 NB = 25201.6872 1-4 EEL = 341316.6736 VDWAALS = 230308.0259 EELEC = -2879366.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 90984.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644243.4572 EKtot = 488181.1781 EPtot = -2132424.6353 BOND = 20451.2096 ANGLE = 54428.9631 DIHED = 76328.2569 1-4 NB = 25203.1573 1-4 EEL = 341207.7198 VDWAALS = 230249.6948 EELEC = -2880293.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 90985.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644237.2383 EKtot = 486781.6775 EPtot = -2131018.9158 BOND = 20563.2297 ANGLE = 54523.0270 DIHED = 76389.6654 1-4 NB = 25295.2587 1-4 EEL = 341182.2485 VDWAALS = 230603.3930 EELEC = -2879575.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 90986.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644244.4773 EKtot = 486818.3599 EPtot = -2131062.8372 BOND = 20422.0229 ANGLE = 54479.8697 DIHED = 76334.4005 1-4 NB = 25244.3274 1-4 EEL = 341441.7410 VDWAALS = 230141.6456 EELEC = -2879126.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 90987.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644245.4626 EKtot = 487175.2508 EPtot = -2131420.7135 BOND = 20536.4470 ANGLE = 54671.3078 DIHED = 76308.9486 1-4 NB = 25143.8271 1-4 EEL = 340832.8881 VDWAALS = 230862.6493 EELEC = -2879776.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 90988.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644248.7872 EKtot = 488033.4934 EPtot = -2132282.2806 BOND = 20384.9260 ANGLE = 54425.0402 DIHED = 76209.9080 1-4 NB = 25343.9092 1-4 EEL = 341056.4998 VDWAALS = 230571.8741 EELEC = -2880274.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 90989.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644247.0411 EKtot = 487412.5008 EPtot = -2131659.5419 BOND = 20494.9237 ANGLE = 54378.1139 DIHED = 76280.0114 1-4 NB = 25265.7405 1-4 EEL = 341450.2230 VDWAALS = 230920.6849 EELEC = -2880449.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 90990.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644252.0992 EKtot = 488189.5423 EPtot = -2132441.6416 BOND = 20221.8107 ANGLE = 54268.2583 DIHED = 76140.7745 1-4 NB = 25311.3372 1-4 EEL = 341422.7561 VDWAALS = 230160.5245 EELEC = -2879967.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 90991.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644249.7867 EKtot = 487669.0407 EPtot = -2131918.8274 BOND = 20437.0716 ANGLE = 54438.4072 DIHED = 76117.0048 1-4 NB = 25291.6976 1-4 EEL = 341114.2206 VDWAALS = 230808.6756 EELEC = -2880125.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 90992.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644254.7503 EKtot = 487491.2778 EPtot = -2131746.0281 BOND = 20699.9094 ANGLE = 54375.1699 DIHED = 76135.9001 1-4 NB = 25280.6870 1-4 EEL = 341207.5544 VDWAALS = 230866.5378 EELEC = -2880311.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 90993.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644252.5806 EKtot = 487801.4348 EPtot = -2132054.0154 BOND = 20499.3402 ANGLE = 54311.7876 DIHED = 76183.4157 1-4 NB = 25228.5386 1-4 EEL = 341038.7537 VDWAALS = 230130.8567 EELEC = -2879446.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 90994.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644249.8760 EKtot = 488233.1742 EPtot = -2132483.0502 BOND = 20359.1899 ANGLE = 54328.5173 DIHED = 76271.8514 1-4 NB = 25251.5906 1-4 EEL = 341006.0816 VDWAALS = 230860.4629 EELEC = -2880560.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 90995.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644249.8431 EKtot = 487870.6539 EPtot = -2132120.4970 BOND = 20565.6501 ANGLE = 54487.9759 DIHED = 76269.4130 1-4 NB = 25354.7114 1-4 EEL = 341210.2737 VDWAALS = 229521.0910 EELEC = -2879529.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 90996.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644243.0600 EKtot = 487688.1227 EPtot = -2131931.1827 BOND = 20648.6194 ANGLE = 54359.3814 DIHED = 76172.7405 1-4 NB = 25328.2935 1-4 EEL = 340903.0023 VDWAALS = 230585.8710 EELEC = -2879929.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 90997.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644248.4227 EKtot = 488146.1577 EPtot = -2132394.5804 BOND = 20431.0701 ANGLE = 54522.9118 DIHED = 76078.3712 1-4 NB = 25221.0037 1-4 EEL = 341136.5600 VDWAALS = 231067.1541 EELEC = -2880851.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 90998.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644253.0965 EKtot = 488509.1537 EPtot = -2132762.2501 BOND = 20418.5423 ANGLE = 54111.5042 DIHED = 76129.0949 1-4 NB = 25171.5871 1-4 EEL = 341221.7323 VDWAALS = 231764.1319 EELEC = -2881578.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 90999.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644249.2624 EKtot = 487772.9987 EPtot = -2132022.2611 BOND = 20529.7077 ANGLE = 54356.9263 DIHED = 76239.1868 1-4 NB = 25211.6302 1-4 EEL = 341116.4432 VDWAALS = 230933.6021 EELEC = -2880409.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 91000.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644248.5235 EKtot = 487902.8505 EPtot = -2132151.3740 BOND = 20247.7661 ANGLE = 54602.7692 DIHED = 76181.5172 1-4 NB = 25208.0534 1-4 EEL = 341033.8178 VDWAALS = 229971.3300 EELEC = -2879396.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 91001.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644245.1199 EKtot = 487793.8090 EPtot = -2132038.9289 BOND = 20613.6321 ANGLE = 54293.8042 DIHED = 76094.2314 1-4 NB = 25271.6708 1-4 EEL = 341401.9365 VDWAALS = 230718.5169 EELEC = -2880432.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 91002.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644247.8559 EKtot = 488708.9458 EPtot = -2132956.8017 BOND = 20388.8398 ANGLE = 54278.6550 DIHED = 76158.5343 1-4 NB = 25242.5012 1-4 EEL = 341154.6902 VDWAALS = 231475.7579 EELEC = -2881655.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 91003.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644253.2365 EKtot = 488767.1306 EPtot = -2133020.3671 BOND = 20130.8261 ANGLE = 54495.4136 DIHED = 76086.6215 1-4 NB = 25354.9141 1-4 EEL = 340949.4383 VDWAALS = 231897.7703 EELEC = -2881935.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 91004.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644244.6196 EKtot = 488667.2637 EPtot = -2132911.8833 BOND = 20399.8452 ANGLE = 54446.1291 DIHED = 76164.3774 1-4 NB = 25273.0140 1-4 EEL = 340692.8212 VDWAALS = 230700.7979 EELEC = -2880588.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 91005.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644245.2813 EKtot = 487638.8203 EPtot = -2131884.1016 BOND = 20323.7005 ANGLE = 54260.7704 DIHED = 76396.0359 1-4 NB = 25234.4621 1-4 EEL = 340891.7141 VDWAALS = 231692.6280 EELEC = -2880683.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 91006.000 TEMP(K) = 318.09 PRESS = 0.0 Etot = -1644244.2961 EKtot = 486584.4787 EPtot = -2130828.7748 BOND = 20426.7754 ANGLE = 54775.4297 DIHED = 76356.7642 1-4 NB = 25205.0548 1-4 EEL = 341146.1961 VDWAALS = 231415.9113 EELEC = -2880154.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 91007.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644242.4428 EKtot = 487375.4736 EPtot = -2131617.9165 BOND = 20490.8052 ANGLE = 54318.6387 DIHED = 76169.5140 1-4 NB = 25269.8440 1-4 EEL = 341051.3549 VDWAALS = 231328.8288 EELEC = -2880246.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 91008.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644243.9193 EKtot = 487971.8685 EPtot = -2132215.7878 BOND = 20630.2621 ANGLE = 54207.2482 DIHED = 76278.1972 1-4 NB = 25308.0939 1-4 EEL = 340812.1906 VDWAALS = 230860.1678 EELEC = -2880311.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 91009.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644243.3561 EKtot = 487408.3220 EPtot = -2131651.6781 BOND = 20505.8406 ANGLE = 54483.8430 DIHED = 76117.3554 1-4 NB = 25203.2108 1-4 EEL = 341018.3254 VDWAALS = 231119.2998 EELEC = -2880099.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 91010.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644239.3442 EKtot = 487871.4823 EPtot = -2132110.8265 BOND = 20704.9217 ANGLE = 54605.2401 DIHED = 76171.5873 1-4 NB = 25224.4073 1-4 EEL = 340715.4458 VDWAALS = 230109.5920 EELEC = -2879642.0207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 91011.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644239.1866 EKtot = 487664.5061 EPtot = -2131903.6927 BOND = 20704.3566 ANGLE = 54421.1649 DIHED = 76098.7784 1-4 NB = 25285.7924 1-4 EEL = 340855.5329 VDWAALS = 231536.7117 EELEC = -2880806.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 91012.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644246.9039 EKtot = 487327.5955 EPtot = -2131574.4995 BOND = 20512.5502 ANGLE = 54360.9687 DIHED = 76260.5813 1-4 NB = 25288.9697 1-4 EEL = 340908.0676 VDWAALS = 231077.7871 EELEC = -2879983.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 91013.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644247.7462 EKtot = 487971.4995 EPtot = -2132219.2457 BOND = 20638.2244 ANGLE = 54423.2146 DIHED = 76057.1014 1-4 NB = 25191.5218 1-4 EEL = 340730.8565 VDWAALS = 232123.5033 EELEC = -2881383.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 91014.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644243.1487 EKtot = 487326.6376 EPtot = -2131569.7863 BOND = 20459.5255 ANGLE = 54490.8358 DIHED = 76222.8895 1-4 NB = 25225.2388 1-4 EEL = 341202.7092 VDWAALS = 230657.5412 EELEC = -2879828.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 91015.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644247.7989 EKtot = 487731.8995 EPtot = -2131979.6985 BOND = 20532.5985 ANGLE = 54359.4903 DIHED = 76228.3409 1-4 NB = 25232.4880 1-4 EEL = 340942.1052 VDWAALS = 229881.2318 EELEC = -2879155.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 91016.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644242.4835 EKtot = 487284.9025 EPtot = -2131527.3859 BOND = 20508.6184 ANGLE = 54253.0560 DIHED = 76149.2186 1-4 NB = 25339.7790 1-4 EEL = 341285.9474 VDWAALS = 230716.9210 EELEC = -2879780.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 91017.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644246.8335 EKtot = 487334.5826 EPtot = -2131581.4161 BOND = 20605.5493 ANGLE = 54250.3031 DIHED = 76140.6728 1-4 NB = 25256.2227 1-4 EEL = 341104.2887 VDWAALS = 230601.0633 EELEC = -2879539.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 91018.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644244.1612 EKtot = 487504.8085 EPtot = -2131748.9698 BOND = 20463.9338 ANGLE = 54587.2820 DIHED = 76333.8994 1-4 NB = 25306.6249 1-4 EEL = 340935.2475 VDWAALS = 231309.3248 EELEC = -2880685.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 91019.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644245.9321 EKtot = 488458.8218 EPtot = -2132704.7540 BOND = 20278.8466 ANGLE = 54457.8736 DIHED = 76186.3763 1-4 NB = 25292.2733 1-4 EEL = 341190.3546 VDWAALS = 230836.5678 EELEC = -2880947.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 91020.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644248.3637 EKtot = 487967.2841 EPtot = -2132215.6478 BOND = 20515.5558 ANGLE = 54470.2336 DIHED = 76322.3488 1-4 NB = 25297.2920 1-4 EEL = 340935.1605 VDWAALS = 229791.5982 EELEC = -2879547.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 91021.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644252.8415 EKtot = 488006.2508 EPtot = -2132259.0923 BOND = 20414.7625 ANGLE = 54214.1966 DIHED = 76091.4968 1-4 NB = 25290.4887 1-4 EEL = 340979.0071 VDWAALS = 232080.7674 EELEC = -2881329.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 91022.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644246.8183 EKtot = 488283.8852 EPtot = -2132530.7035 BOND = 20596.3466 ANGLE = 53979.6614 DIHED = 76106.9582 1-4 NB = 25237.5055 1-4 EEL = 341509.6506 VDWAALS = 231064.5690 EELEC = -2881025.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 91023.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644248.3548 EKtot = 487229.5543 EPtot = -2131477.9091 BOND = 20483.1883 ANGLE = 54243.7640 DIHED = 76228.1914 1-4 NB = 25262.7625 1-4 EEL = 341093.3726 VDWAALS = 230442.0864 EELEC = -2879231.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 91024.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644248.1445 EKtot = 488042.3635 EPtot = -2132290.5080 BOND = 20675.0128 ANGLE = 54258.4879 DIHED = 76186.5267 1-4 NB = 25323.1211 1-4 EEL = 341258.1807 VDWAALS = 230416.4131 EELEC = -2880408.2503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 91025.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644238.0652 EKtot = 487151.4210 EPtot = -2131389.4862 BOND = 20607.2384 ANGLE = 54666.0340 DIHED = 76028.5535 1-4 NB = 25184.8882 1-4 EEL = 341259.8334 VDWAALS = 230229.3949 EELEC = -2879365.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 91026.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644246.5952 EKtot = 488210.1647 EPtot = -2132456.7599 BOND = 20415.2889 ANGLE = 54206.7732 DIHED = 76140.7817 1-4 NB = 25395.2958 1-4 EEL = 341156.1790 VDWAALS = 230795.0674 EELEC = -2880566.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 91027.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644249.0999 EKtot = 487864.5475 EPtot = -2132113.6474 BOND = 20599.6844 ANGLE = 54184.6531 DIHED = 76160.5793 1-4 NB = 25279.8267 1-4 EEL = 341060.9435 VDWAALS = 230390.7701 EELEC = -2879790.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 91028.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644247.8242 EKtot = 487849.4840 EPtot = -2132097.3082 BOND = 20355.6160 ANGLE = 54138.0369 DIHED = 76264.5235 1-4 NB = 25193.2674 1-4 EEL = 341299.2350 VDWAALS = 231229.5911 EELEC = -2880577.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 91029.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644248.2227 EKtot = 488111.5081 EPtot = -2132359.7308 BOND = 20490.2991 ANGLE = 54245.3711 DIHED = 76270.0387 1-4 NB = 25256.3505 1-4 EEL = 341130.8845 VDWAALS = 230713.9780 EELEC = -2880466.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 91030.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644251.9444 EKtot = 487658.1471 EPtot = -2131910.0914 BOND = 20295.2914 ANGLE = 54186.3834 DIHED = 76213.2005 1-4 NB = 25326.4256 1-4 EEL = 341088.9330 VDWAALS = 231026.1788 EELEC = -2880046.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 91031.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644252.3972 EKtot = 487792.0978 EPtot = -2132044.4950 BOND = 20579.1827 ANGLE = 54273.5306 DIHED = 76076.1889 1-4 NB = 25213.4446 1-4 EEL = 341055.0186 VDWAALS = 230224.8316 EELEC = -2879466.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 91032.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644246.8815 EKtot = 487402.0287 EPtot = -2131648.9103 BOND = 20496.8111 ANGLE = 54290.8351 DIHED = 76304.8388 1-4 NB = 25238.5891 1-4 EEL = 341101.4804 VDWAALS = 231445.5193 EELEC = -2880526.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 91033.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644244.6447 EKtot = 487769.4067 EPtot = -2132014.0515 BOND = 20465.6410 ANGLE = 54496.4076 DIHED = 76192.8444 1-4 NB = 25253.9171 1-4 EEL = 341117.6888 VDWAALS = 230934.7427 EELEC = -2880475.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 91034.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644243.9763 EKtot = 488332.5062 EPtot = -2132576.4825 BOND = 20445.3254 ANGLE = 54108.2277 DIHED = 76157.5503 1-4 NB = 25402.5791 1-4 EEL = 341450.6596 VDWAALS = 230199.5141 EELEC = -2880340.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 91035.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644248.9893 EKtot = 488145.4046 EPtot = -2132394.3940 BOND = 20477.3845 ANGLE = 54107.2509 DIHED = 76121.6610 1-4 NB = 25307.0896 1-4 EEL = 341214.1801 VDWAALS = 231647.1144 EELEC = -2881269.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 91036.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644245.6200 EKtot = 486981.6748 EPtot = -2131227.2948 BOND = 20517.9856 ANGLE = 54221.3479 DIHED = 76212.0634 1-4 NB = 25194.8054 1-4 EEL = 340807.9541 VDWAALS = 230546.5373 EELEC = -2878727.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 91037.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644244.2995 EKtot = 487450.7987 EPtot = -2131695.0982 BOND = 20546.1124 ANGLE = 53649.4897 DIHED = 76330.0934 1-4 NB = 25334.5481 1-4 EEL = 341169.0411 VDWAALS = 231931.9793 EELEC = -2880656.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 91038.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644249.1404 EKtot = 487454.0546 EPtot = -2131703.1950 BOND = 20417.0235 ANGLE = 54250.7442 DIHED = 76162.6810 1-4 NB = 25168.9779 1-4 EEL = 340924.4943 VDWAALS = 231611.8474 EELEC = -2880238.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 91039.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644244.1557 EKtot = 487585.4529 EPtot = -2131829.6087 BOND = 20297.2519 ANGLE = 54647.6478 DIHED = 76277.3374 1-4 NB = 25083.1236 1-4 EEL = 340877.4108 VDWAALS = 229788.9032 EELEC = -2878801.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 91040.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644246.9318 EKtot = 487990.5317 EPtot = -2132237.4635 BOND = 20436.9519 ANGLE = 54016.9128 DIHED = 76093.9224 1-4 NB = 25360.1801 1-4 EEL = 341138.8220 VDWAALS = 230979.7156 EELEC = -2880263.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 91041.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644243.5253 EKtot = 487709.6676 EPtot = -2131953.1929 BOND = 20297.5614 ANGLE = 54450.4136 DIHED = 76169.4208 1-4 NB = 25289.6925 1-4 EEL = 341231.3496 VDWAALS = 230603.8684 EELEC = -2879995.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 91042.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644244.2590 EKtot = 487848.6346 EPtot = -2132092.8936 BOND = 20570.6949 ANGLE = 54505.5212 DIHED = 76206.7031 1-4 NB = 25151.6607 1-4 EEL = 340790.3948 VDWAALS = 229971.9282 EELEC = -2879289.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 91043.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644247.0066 EKtot = 487548.1263 EPtot = -2131795.1329 BOND = 20638.7329 ANGLE = 54178.9510 DIHED = 76175.8434 1-4 NB = 25321.6267 1-4 EEL = 341116.3291 VDWAALS = 229742.6147 EELEC = -2878969.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 91044.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644244.6599 EKtot = 487721.7425 EPtot = -2131966.4024 BOND = 20713.6626 ANGLE = 54614.2246 DIHED = 76276.2415 1-4 NB = 25247.2971 1-4 EEL = 341200.3322 VDWAALS = 229442.7797 EELEC = -2879460.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 91045.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644249.9438 EKtot = 487536.6994 EPtot = -2131786.6432 BOND = 20438.8921 ANGLE = 54156.7790 DIHED = 76140.3537 1-4 NB = 25243.4524 1-4 EEL = 341130.3396 VDWAALS = 230730.7700 EELEC = -2879627.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 91046.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644248.9633 EKtot = 488128.4429 EPtot = -2132377.4062 BOND = 20389.1084 ANGLE = 54459.3431 DIHED = 76278.6204 1-4 NB = 25086.5620 1-4 EEL = 341061.3585 VDWAALS = 230443.9344 EELEC = -2880096.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 91047.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644249.6748 EKtot = 488483.7393 EPtot = -2132733.4142 BOND = 20293.6930 ANGLE = 54535.3276 DIHED = 76170.9267 1-4 NB = 25292.3221 1-4 EEL = 341071.9586 VDWAALS = 231439.8521 EELEC = -2881537.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 91048.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644241.2973 EKtot = 487738.4926 EPtot = -2131979.7899 BOND = 20656.3339 ANGLE = 54592.9363 DIHED = 76269.1183 1-4 NB = 25207.3265 1-4 EEL = 340956.3946 VDWAALS = 230858.3535 EELEC = -2880520.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 91049.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644253.6481 EKtot = 488511.0337 EPtot = -2132764.6819 BOND = 20648.4291 ANGLE = 54147.2821 DIHED = 76024.3679 1-4 NB = 25340.2782 1-4 EEL = 341195.7011 VDWAALS = 229582.5439 EELEC = -2879703.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 91050.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644246.1235 EKtot = 487628.4147 EPtot = -2131874.5382 BOND = 20584.5845 ANGLE = 54584.8232 DIHED = 76236.2239 1-4 NB = 25211.4516 1-4 EEL = 341080.5551 VDWAALS = 230706.6991 EELEC = -2880278.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 91051.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644248.5028 EKtot = 487803.4200 EPtot = -2132051.9228 BOND = 20690.0212 ANGLE = 54669.6004 DIHED = 76247.2708 1-4 NB = 25259.0143 1-4 EEL = 340948.4216 VDWAALS = 230953.5717 EELEC = -2880819.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 91052.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644249.4604 EKtot = 488566.4721 EPtot = -2132815.9325 BOND = 20470.8714 ANGLE = 54563.2565 DIHED = 76045.2082 1-4 NB = 25208.1286 1-4 EEL = 340941.6463 VDWAALS = 230552.1506 EELEC = -2880597.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 91053.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644245.2317 EKtot = 487534.9389 EPtot = -2131780.1707 BOND = 20565.9849 ANGLE = 54417.6087 DIHED = 76147.9757 1-4 NB = 25171.9917 1-4 EEL = 341253.8450 VDWAALS = 230665.0792 EELEC = -2880002.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 91054.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644241.7733 EKtot = 487410.4824 EPtot = -2131652.2556 BOND = 20516.5829 ANGLE = 54696.1828 DIHED = 76313.8781 1-4 NB = 25296.8584 1-4 EEL = 341347.6381 VDWAALS = 231427.8184 EELEC = -2881251.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 91055.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644243.2366 EKtot = 487245.8311 EPtot = -2131489.0677 BOND = 20524.1141 ANGLE = 54267.6072 DIHED = 76301.6879 1-4 NB = 25242.9898 1-4 EEL = 341213.8284 VDWAALS = 232180.1009 EELEC = -2881219.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 91056.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644245.9031 EKtot = 487503.6484 EPtot = -2131749.5515 BOND = 20432.6132 ANGLE = 54485.3706 DIHED = 76370.0931 1-4 NB = 25271.3080 1-4 EEL = 341265.8795 VDWAALS = 229743.3661 EELEC = -2879318.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 91057.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644240.2526 EKtot = 487985.0411 EPtot = -2132225.2937 BOND = 20292.2064 ANGLE = 54688.4054 DIHED = 75995.9461 1-4 NB = 25285.1621 1-4 EEL = 341091.5922 VDWAALS = 231228.4218 EELEC = -2880807.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 91058.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644246.0165 EKtot = 488508.8938 EPtot = -2132754.9103 BOND = 20339.3584 ANGLE = 54393.2878 DIHED = 76213.7907 1-4 NB = 25274.4709 1-4 EEL = 341105.3266 VDWAALS = 230541.7636 EELEC = -2880622.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 91059.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644240.5348 EKtot = 487352.6387 EPtot = -2131593.1735 BOND = 20534.3935 ANGLE = 54563.6934 DIHED = 76124.2825 1-4 NB = 25278.5971 1-4 EEL = 341299.7120 VDWAALS = 231530.5103 EELEC = -2880924.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 91060.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644246.5582 EKtot = 487478.8407 EPtot = -2131725.3989 BOND = 20431.6545 ANGLE = 54078.4022 DIHED = 76189.6477 1-4 NB = 25300.7694 1-4 EEL = 340924.8278 VDWAALS = 230098.1797 EELEC = -2878748.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 91061.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644240.8871 EKtot = 487540.9412 EPtot = -2131781.8283 BOND = 20468.4816 ANGLE = 54320.6994 DIHED = 76076.6648 1-4 NB = 25277.9940 1-4 EEL = 341157.0252 VDWAALS = 232433.0709 EELEC = -2881515.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 91062.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644250.1172 EKtot = 488285.1184 EPtot = -2132535.2356 BOND = 20308.5500 ANGLE = 54032.2783 DIHED = 76196.2407 1-4 NB = 25255.2484 1-4 EEL = 340996.6572 VDWAALS = 230913.6489 EELEC = -2880237.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 91063.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644249.2529 EKtot = 488152.1075 EPtot = -2132401.3603 BOND = 20407.9088 ANGLE = 54192.5067 DIHED = 76098.2136 1-4 NB = 25204.5545 1-4 EEL = 341207.2024 VDWAALS = 230489.9944 EELEC = -2880001.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 91064.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644243.9815 EKtot = 488034.5244 EPtot = -2132278.5059 BOND = 20509.9181 ANGLE = 54109.3781 DIHED = 76212.1135 1-4 NB = 25161.1272 1-4 EEL = 341009.8652 VDWAALS = 231965.8436 EELEC = -2881246.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 91065.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644241.8042 EKtot = 487413.2314 EPtot = -2131655.0356 BOND = 20433.1481 ANGLE = 54204.0000 DIHED = 76196.7053 1-4 NB = 25213.4551 1-4 EEL = 341157.6811 VDWAALS = 231935.1006 EELEC = -2880795.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 91066.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644247.6564 EKtot = 487417.2608 EPtot = -2131664.9172 BOND = 20329.7731 ANGLE = 53987.2431 DIHED = 76152.0864 1-4 NB = 25302.1868 1-4 EEL = 341149.0430 VDWAALS = 230619.9818 EELEC = -2879205.2314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 91067.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644246.9201 EKtot = 488374.5546 EPtot = -2132621.4747 BOND = 20337.0741 ANGLE = 54178.8583 DIHED = 76122.7798 1-4 NB = 25324.4714 1-4 EEL = 341208.4441 VDWAALS = 231645.9144 EELEC = -2881439.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 91068.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644238.5085 EKtot = 486791.4255 EPtot = -2131029.9340 BOND = 20415.1644 ANGLE = 54226.0318 DIHED = 76284.8360 1-4 NB = 25311.3697 1-4 EEL = 341261.2493 VDWAALS = 230858.7426 EELEC = -2879387.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 91069.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644238.5676 EKtot = 487707.0140 EPtot = -2131945.5815 BOND = 20590.3340 ANGLE = 54179.8362 DIHED = 76305.0205 1-4 NB = 25260.8117 1-4 EEL = 341150.9041 VDWAALS = 230373.9993 EELEC = -2879806.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 91070.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644244.7324 EKtot = 487141.8922 EPtot = -2131386.6246 BOND = 20400.2799 ANGLE = 54330.4919 DIHED = 76139.5331 1-4 NB = 25360.4845 1-4 EEL = 341063.6132 VDWAALS = 231044.4583 EELEC = -2879725.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 91071.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644242.1459 EKtot = 488006.6582 EPtot = -2132248.8041 BOND = 20396.6333 ANGLE = 54289.7665 DIHED = 76199.7219 1-4 NB = 25218.0253 1-4 EEL = 341000.1399 VDWAALS = 230993.8519 EELEC = -2880346.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 91072.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644239.7452 EKtot = 486788.9753 EPtot = -2131028.7205 BOND = 20574.4448 ANGLE = 54212.2099 DIHED = 76159.1557 1-4 NB = 25146.5822 1-4 EEL = 341109.4379 VDWAALS = 230927.4167 EELEC = -2879157.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 91073.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644249.5892 EKtot = 488112.2511 EPtot = -2132361.8403 BOND = 20217.5127 ANGLE = 54055.8724 DIHED = 76288.2760 1-4 NB = 25246.9923 1-4 EEL = 341300.2556 VDWAALS = 232051.6168 EELEC = -2881522.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 91074.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644245.3352 EKtot = 488295.3711 EPtot = -2132540.7063 BOND = 20628.8544 ANGLE = 53930.2921 DIHED = 76181.7582 1-4 NB = 25155.0739 1-4 EEL = 340980.9656 VDWAALS = 229996.4967 EELEC = -2879414.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 91075.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644243.5748 EKtot = 487521.3487 EPtot = -2131764.9235 BOND = 20335.5421 ANGLE = 54427.1776 DIHED = 76187.2466 1-4 NB = 25255.9161 1-4 EEL = 341077.9534 VDWAALS = 230084.6277 EELEC = -2879133.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 91076.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644242.1077 EKtot = 487391.5074 EPtot = -2131633.6151 BOND = 20478.0495 ANGLE = 54567.6878 DIHED = 76134.1937 1-4 NB = 25278.1838 1-4 EEL = 340942.6764 VDWAALS = 229964.7511 EELEC = -2878999.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 91077.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644246.4172 EKtot = 488711.4184 EPtot = -2132957.8356 BOND = 20265.1419 ANGLE = 54251.3174 DIHED = 76030.7280 1-4 NB = 25313.0000 1-4 EEL = 341121.3351 VDWAALS = 231508.7862 EELEC = -2881448.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 91078.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644243.8711 EKtot = 488121.7027 EPtot = -2132365.5738 BOND = 20739.1768 ANGLE = 54147.9386 DIHED = 76250.1340 1-4 NB = 25266.0770 1-4 EEL = 341054.8178 VDWAALS = 229893.8924 EELEC = -2879717.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 91079.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644249.6507 EKtot = 487033.2598 EPtot = -2131282.9105 BOND = 20428.1441 ANGLE = 54441.9943 DIHED = 76180.3519 1-4 NB = 25519.9258 1-4 EEL = 341173.0211 VDWAALS = 232584.8826 EELEC = -2881611.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 91080.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644238.6335 EKtot = 487254.2253 EPtot = -2131492.8588 BOND = 20624.9579 ANGLE = 54249.5511 DIHED = 76187.3327 1-4 NB = 25234.5092 1-4 EEL = 341222.4653 VDWAALS = 230268.1113 EELEC = -2879279.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 91081.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644244.6163 EKtot = 487549.9702 EPtot = -2131794.5865 BOND = 20535.7489 ANGLE = 54351.9163 DIHED = 76257.7470 1-4 NB = 25208.6891 1-4 EEL = 341282.5095 VDWAALS = 230613.8717 EELEC = -2880045.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 91082.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644247.4301 EKtot = 488139.1175 EPtot = -2132386.5477 BOND = 20693.0775 ANGLE = 54588.3653 DIHED = 76087.0976 1-4 NB = 25171.8792 1-4 EEL = 340918.0492 VDWAALS = 230935.1843 EELEC = -2880780.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 91083.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644246.8514 EKtot = 487992.4950 EPtot = -2132239.3464 BOND = 20511.0321 ANGLE = 54618.5151 DIHED = 76155.3248 1-4 NB = 25205.7457 1-4 EEL = 340943.0364 VDWAALS = 230393.1137 EELEC = -2880066.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 91084.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644251.9008 EKtot = 488344.7286 EPtot = -2132596.6294 BOND = 20537.9249 ANGLE = 53967.7624 DIHED = 76272.1121 1-4 NB = 25312.9914 1-4 EEL = 341356.0901 VDWAALS = 229005.4524 EELEC = -2879048.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 91085.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644244.3144 EKtot = 487393.2138 EPtot = -2131637.5282 BOND = 20486.8286 ANGLE = 54369.9014 DIHED = 76134.3229 1-4 NB = 25343.9385 1-4 EEL = 341205.7165 VDWAALS = 230083.6899 EELEC = -2879261.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 91086.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644244.8253 EKtot = 488014.4738 EPtot = -2132259.2991 BOND = 20578.9798 ANGLE = 54421.5418 DIHED = 76265.6893 1-4 NB = 25302.2824 1-4 EEL = 341061.6684 VDWAALS = 229747.2923 EELEC = -2879636.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 91087.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644245.8709 EKtot = 488555.7855 EPtot = -2132801.6565 BOND = 20533.1315 ANGLE = 54159.7815 DIHED = 76269.8309 1-4 NB = 25130.1613 1-4 EEL = 341022.8173 VDWAALS = 231466.9470 EELEC = -2881384.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 91088.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644240.4035 EKtot = 488044.2052 EPtot = -2132284.6086 BOND = 20446.2237 ANGLE = 54429.1413 DIHED = 76350.2852 1-4 NB = 25177.0229 1-4 EEL = 341144.1920 VDWAALS = 230850.8658 EELEC = -2880682.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 91089.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644243.1107 EKtot = 487178.5461 EPtot = -2131421.6568 BOND = 20546.9374 ANGLE = 54343.2484 DIHED = 76259.5252 1-4 NB = 25271.1097 1-4 EEL = 341000.3400 VDWAALS = 231498.4953 EELEC = -2880341.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 91090.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644241.3827 EKtot = 487006.3382 EPtot = -2131247.7209 BOND = 20474.3035 ANGLE = 54188.7685 DIHED = 76182.1885 1-4 NB = 25414.2759 1-4 EEL = 341163.1353 VDWAALS = 230849.3501 EELEC = -2879519.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 91091.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644247.2318 EKtot = 487700.0458 EPtot = -2131947.2775 BOND = 20582.0642 ANGLE = 54361.7063 DIHED = 76323.1498 1-4 NB = 25268.8175 1-4 EEL = 340979.9377 VDWAALS = 231021.4080 EELEC = -2880484.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 91092.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644250.3687 EKtot = 488079.5859 EPtot = -2132329.9546 BOND = 20415.6317 ANGLE = 54149.7178 DIHED = 76177.4131 1-4 NB = 25311.4311 1-4 EEL = 341105.3736 VDWAALS = 231984.1435 EELEC = -2881473.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 91093.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644245.2252 EKtot = 487704.2232 EPtot = -2131949.4484 BOND = 20718.3035 ANGLE = 54455.4635 DIHED = 76298.7069 1-4 NB = 25293.9536 1-4 EEL = 340861.9925 VDWAALS = 230755.6295 EELEC = -2880333.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 91094.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644249.3866 EKtot = 488193.1027 EPtot = -2132442.4893 BOND = 20285.5660 ANGLE = 54408.7039 DIHED = 76133.1977 1-4 NB = 25378.4325 1-4 EEL = 341121.3426 VDWAALS = 231630.8383 EELEC = -2881400.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 91095.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644249.6323 EKtot = 487328.9880 EPtot = -2131578.6203 BOND = 20273.2149 ANGLE = 54422.0216 DIHED = 76269.5088 1-4 NB = 25383.1861 1-4 EEL = 341028.2941 VDWAALS = 230245.2739 EELEC = -2879200.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 91096.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644245.7221 EKtot = 488019.0474 EPtot = -2132264.7695 BOND = 20456.6117 ANGLE = 54211.8037 DIHED = 76252.5188 1-4 NB = 25269.0345 1-4 EEL = 341073.0527 VDWAALS = 230414.1165 EELEC = -2879941.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 91097.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644247.1723 EKtot = 487871.8005 EPtot = -2132118.9728 BOND = 20569.5446 ANGLE = 54200.9037 DIHED = 76284.0249 1-4 NB = 25389.5508 1-4 EEL = 340986.9415 VDWAALS = 231387.5564 EELEC = -2880937.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 91098.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644242.0352 EKtot = 487723.7101 EPtot = -2131965.7453 BOND = 20540.0021 ANGLE = 54672.6844 DIHED = 76304.5259 1-4 NB = 25175.4212 1-4 EEL = 340908.5677 VDWAALS = 231040.3077 EELEC = -2880607.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 91099.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644245.8769 EKtot = 487403.0349 EPtot = -2131648.9118 BOND = 20370.6044 ANGLE = 54412.1531 DIHED = 76204.6312 1-4 NB = 25299.3935 1-4 EEL = 341106.6982 VDWAALS = 229139.5512 EELEC = -2878181.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 91100.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644246.7899 EKtot = 487856.2933 EPtot = -2132103.0833 BOND = 20619.4658 ANGLE = 54559.8156 DIHED = 76100.1998 1-4 NB = 25304.4995 1-4 EEL = 341074.1914 VDWAALS = 231086.9175 EELEC = -2880848.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 91101.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644248.6488 EKtot = 487359.5595 EPtot = -2131608.2083 BOND = 20483.8936 ANGLE = 54447.4871 DIHED = 76065.9894 1-4 NB = 25281.1022 1-4 EEL = 341130.4799 VDWAALS = 231635.1662 EELEC = -2880652.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 91102.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644245.5113 EKtot = 487785.7112 EPtot = -2132031.2224 BOND = 20448.0303 ANGLE = 54421.8333 DIHED = 76145.0662 1-4 NB = 25431.2321 1-4 EEL = 341092.3031 VDWAALS = 229276.6740 EELEC = -2878846.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 91103.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644245.8157 EKtot = 487461.1893 EPtot = -2131707.0049 BOND = 20460.0579 ANGLE = 54405.3240 DIHED = 76165.9965 1-4 NB = 25340.4050 1-4 EEL = 341338.4669 VDWAALS = 231365.1497 EELEC = -2880782.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 91104.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644242.1630 EKtot = 487868.7924 EPtot = -2132110.9554 BOND = 20529.2623 ANGLE = 54586.1704 DIHED = 76103.4520 1-4 NB = 25198.6629 1-4 EEL = 340972.6403 VDWAALS = 230235.2509 EELEC = -2879736.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 91105.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644242.3723 EKtot = 487133.8907 EPtot = -2131376.2630 BOND = 20416.7350 ANGLE = 54402.6942 DIHED = 76316.4082 1-4 NB = 25217.2359 1-4 EEL = 341034.7557 VDWAALS = 230974.5984 EELEC = -2879738.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 91106.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644242.1910 EKtot = 487655.6394 EPtot = -2131897.8304 BOND = 20565.0445 ANGLE = 54317.7432 DIHED = 76080.0519 1-4 NB = 25238.9775 1-4 EEL = 341039.9678 VDWAALS = 229911.6374 EELEC = -2879051.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 91107.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644243.5570 EKtot = 487863.7428 EPtot = -2132107.2998 BOND = 20400.2146 ANGLE = 54179.6013 DIHED = 76131.9777 1-4 NB = 25322.8940 1-4 EEL = 341240.6707 VDWAALS = 230306.8787 EELEC = -2879689.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 91108.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644245.5298 EKtot = 487438.0286 EPtot = -2131683.5584 BOND = 20468.1615 ANGLE = 54366.7323 DIHED = 76125.5658 1-4 NB = 25422.1799 1-4 EEL = 341043.5437 VDWAALS = 231493.5200 EELEC = -2880603.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 91109.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644237.0681 EKtot = 487304.9016 EPtot = -2131541.9697 BOND = 20575.8544 ANGLE = 54434.9705 DIHED = 76322.0425 1-4 NB = 25250.3752 1-4 EEL = 340968.9409 VDWAALS = 231644.8663 EELEC = -2880739.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 91110.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644245.1429 EKtot = 488325.7956 EPtot = -2132570.9385 BOND = 20598.9844 ANGLE = 54161.4488 DIHED = 76196.1800 1-4 NB = 25281.0623 1-4 EEL = 341306.7614 VDWAALS = 232671.8227 EELEC = -2882787.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 91111.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644239.8994 EKtot = 487488.9007 EPtot = -2131728.8001 BOND = 20462.4742 ANGLE = 54542.4989 DIHED = 76208.3449 1-4 NB = 25235.3663 1-4 EEL = 341015.3757 VDWAALS = 231363.0498 EELEC = -2880555.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 91112.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644245.6616 EKtot = 487451.9694 EPtot = -2131697.6311 BOND = 20725.3047 ANGLE = 54263.5213 DIHED = 76250.3066 1-4 NB = 25159.5312 1-4 EEL = 341380.4947 VDWAALS = 230177.7363 EELEC = -2879654.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 91113.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644243.7587 EKtot = 488002.9364 EPtot = -2132246.6952 BOND = 20595.0981 ANGLE = 54382.6212 DIHED = 76197.7587 1-4 NB = 25088.3687 1-4 EEL = 340974.1469 VDWAALS = 232706.1667 EELEC = -2882190.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 91114.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644247.8171 EKtot = 487770.4010 EPtot = -2132018.2181 BOND = 20408.0894 ANGLE = 54357.4044 DIHED = 76139.9134 1-4 NB = 25271.3973 1-4 EEL = 340897.6240 VDWAALS = 231383.1594 EELEC = -2880475.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 91115.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644241.4426 EKtot = 487551.2616 EPtot = -2131792.7042 BOND = 20322.0305 ANGLE = 54424.9369 DIHED = 76114.6314 1-4 NB = 25319.0859 1-4 EEL = 340969.0731 VDWAALS = 230088.0631 EELEC = -2879030.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 91116.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644242.7421 EKtot = 487165.2844 EPtot = -2131408.0266 BOND = 20388.0750 ANGLE = 54265.5425 DIHED = 76282.3738 1-4 NB = 25125.5788 1-4 EEL = 341077.3041 VDWAALS = 230350.2957 EELEC = -2878897.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 91117.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644243.3690 EKtot = 487629.8422 EPtot = -2131873.2113 BOND = 20383.0023 ANGLE = 54211.3312 DIHED = 76196.8135 1-4 NB = 25182.3225 1-4 EEL = 341107.0518 VDWAALS = 230498.8550 EELEC = -2879452.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 91118.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644235.8476 EKtot = 487521.7898 EPtot = -2131757.6374 BOND = 20548.3020 ANGLE = 54509.5388 DIHED = 76214.2918 1-4 NB = 25148.0972 1-4 EEL = 340987.4494 VDWAALS = 230370.0755 EELEC = -2879535.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 91119.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644244.6411 EKtot = 487542.9699 EPtot = -2131787.6109 BOND = 20354.8872 ANGLE = 54497.8303 DIHED = 76261.0178 1-4 NB = 25286.2227 1-4 EEL = 341238.6359 VDWAALS = 231139.7847 EELEC = -2880565.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 91120.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644248.5057 EKtot = 488258.3894 EPtot = -2132506.8951 BOND = 20384.7187 ANGLE = 54214.9761 DIHED = 76238.6738 1-4 NB = 25369.3955 1-4 EEL = 341071.9098 VDWAALS = 231124.3371 EELEC = -2880910.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 91121.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644240.0115 EKtot = 487326.1753 EPtot = -2131566.1868 BOND = 20365.1627 ANGLE = 54256.2702 DIHED = 76325.2020 1-4 NB = 25360.2353 1-4 EEL = 341303.6676 VDWAALS = 231408.8365 EELEC = -2880585.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 91122.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644242.6975 EKtot = 487396.4136 EPtot = -2131639.1111 BOND = 20415.3857 ANGLE = 54474.3032 DIHED = 76344.3610 1-4 NB = 25194.3339 1-4 EEL = 340846.9481 VDWAALS = 231529.6575 EELEC = -2880444.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 91123.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644250.2846 EKtot = 488043.0164 EPtot = -2132293.3009 BOND = 20332.5489 ANGLE = 54461.6827 DIHED = 76286.4972 1-4 NB = 25371.7309 1-4 EEL = 341200.6992 VDWAALS = 229034.1118 EELEC = -2878980.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 91124.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644246.7179 EKtot = 487725.1288 EPtot = -2131971.8467 BOND = 20353.8394 ANGLE = 54136.8708 DIHED = 76240.2445 1-4 NB = 25366.2162 1-4 EEL = 341324.9019 VDWAALS = 230495.2017 EELEC = -2879889.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 91125.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644246.1614 EKtot = 487906.4222 EPtot = -2132152.5836 BOND = 20674.8683 ANGLE = 54270.6188 DIHED = 76206.3428 1-4 NB = 25175.7320 1-4 EEL = 341676.2940 VDWAALS = 230650.6660 EELEC = -2880807.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 91126.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644244.9413 EKtot = 487741.4255 EPtot = -2131986.3668 BOND = 20433.5648 ANGLE = 54409.4944 DIHED = 76232.2520 1-4 NB = 25280.4359 1-4 EEL = 341236.8560 VDWAALS = 231010.9667 EELEC = -2880589.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 91127.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644248.4849 EKtot = 488616.2945 EPtot = -2132864.7793 BOND = 20542.7071 ANGLE = 54035.4160 DIHED = 76280.3485 1-4 NB = 25349.5395 1-4 EEL = 341204.2031 VDWAALS = 229897.4180 EELEC = -2880174.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 91128.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644245.3053 EKtot = 487769.4021 EPtot = -2132014.7074 BOND = 20620.2136 ANGLE = 54245.0380 DIHED = 76164.9118 1-4 NB = 25225.9750 1-4 EEL = 341120.0392 VDWAALS = 231008.7217 EELEC = -2880399.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 91129.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644246.1957 EKtot = 487804.8068 EPtot = -2132051.0025 BOND = 20355.4794 ANGLE = 54225.1422 DIHED = 76086.6790 1-4 NB = 25320.3943 1-4 EEL = 341294.4568 VDWAALS = 229738.8801 EELEC = -2879072.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 91130.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644249.5041 EKtot = 488077.1839 EPtot = -2132326.6881 BOND = 20380.6160 ANGLE = 54090.9263 DIHED = 76108.0628 1-4 NB = 25391.8574 1-4 EEL = 341203.2323 VDWAALS = 231315.3479 EELEC = -2880816.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 91131.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644245.0172 EKtot = 488172.1001 EPtot = -2132417.1173 BOND = 20436.9052 ANGLE = 54256.6695 DIHED = 76284.0869 1-4 NB = 25271.1670 1-4 EEL = 341122.7435 VDWAALS = 230502.8873 EELEC = -2880291.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 91132.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644242.2548 EKtot = 487499.1670 EPtot = -2131741.4218 BOND = 20383.9633 ANGLE = 54515.1519 DIHED = 76134.9475 1-4 NB = 25252.8563 1-4 EEL = 340855.2062 VDWAALS = 228893.9434 EELEC = -2877777.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 91133.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644247.4750 EKtot = 487850.8822 EPtot = -2132098.3572 BOND = 20471.3733 ANGLE = 54062.4701 DIHED = 76147.2359 1-4 NB = 25290.9535 1-4 EEL = 341144.8695 VDWAALS = 230320.5072 EELEC = -2879535.7666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 91134.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644251.1789 EKtot = 488334.3567 EPtot = -2132585.5355 BOND = 20373.1774 ANGLE = 53994.1799 DIHED = 76250.2164 1-4 NB = 25378.8512 1-4 EEL = 341347.2504 VDWAALS = 229275.3889 EELEC = -2879204.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 91135.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644242.9488 EKtot = 487364.1908 EPtot = -2131607.1396 BOND = 20374.9272 ANGLE = 54285.1721 DIHED = 76220.4694 1-4 NB = 25172.6716 1-4 EEL = 341334.2562 VDWAALS = 230646.5799 EELEC = -2879641.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 91136.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644240.5140 EKtot = 488312.8298 EPtot = -2132553.3438 BOND = 20522.6626 ANGLE = 54311.4257 DIHED = 76143.2698 1-4 NB = 25260.0507 1-4 EEL = 341276.7147 VDWAALS = 230554.6381 EELEC = -2880622.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 91137.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644246.1281 EKtot = 488338.8336 EPtot = -2132584.9617 BOND = 20467.7158 ANGLE = 53869.9019 DIHED = 76144.8845 1-4 NB = 25288.6316 1-4 EEL = 341122.3375 VDWAALS = 232369.1390 EELEC = -2881847.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 91138.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644243.9664 EKtot = 487544.3104 EPtot = -2131788.2768 BOND = 20462.7592 ANGLE = 54262.9887 DIHED = 76049.0720 1-4 NB = 25305.7416 1-4 EEL = 341187.1950 VDWAALS = 230353.9634 EELEC = -2879409.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 91139.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644246.6800 EKtot = 487661.1026 EPtot = -2131907.7826 BOND = 20367.7009 ANGLE = 54272.1200 DIHED = 76242.8232 1-4 NB = 25171.6461 1-4 EEL = 341189.1966 VDWAALS = 231009.8819 EELEC = -2880161.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 91140.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644246.7251 EKtot = 488417.3512 EPtot = -2132664.0763 BOND = 20612.5089 ANGLE = 54120.6906 DIHED = 76085.9278 1-4 NB = 25228.8685 1-4 EEL = 341144.9521 VDWAALS = 231019.8262 EELEC = -2880876.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 91141.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644243.7554 EKtot = 487906.6851 EPtot = -2132150.4405 BOND = 20520.6061 ANGLE = 54111.3049 DIHED = 76114.2691 1-4 NB = 25220.4058 1-4 EEL = 341262.4534 VDWAALS = 229591.8078 EELEC = -2878971.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 91142.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644243.3317 EKtot = 488096.0628 EPtot = -2132339.3946 BOND = 20444.8431 ANGLE = 54228.1617 DIHED = 76120.7049 1-4 NB = 25377.2197 1-4 EEL = 341298.2803 VDWAALS = 230059.2181 EELEC = -2879867.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 91143.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644235.4165 EKtot = 487815.0990 EPtot = -2132050.5155 BOND = 20453.0369 ANGLE = 54621.0270 DIHED = 76136.2171 1-4 NB = 25274.5153 1-4 EEL = 341140.5099 VDWAALS = 230021.4769 EELEC = -2879697.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 91144.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644236.7779 EKtot = 487598.1305 EPtot = -2131834.9084 BOND = 20386.5672 ANGLE = 54282.2817 DIHED = 76145.9381 1-4 NB = 25315.8499 1-4 EEL = 341315.4778 VDWAALS = 231126.5139 EELEC = -2880407.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 91145.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644242.6631 EKtot = 487159.4277 EPtot = -2131402.0909 BOND = 20456.1125 ANGLE = 54269.9072 DIHED = 76251.6037 1-4 NB = 25235.1336 1-4 EEL = 340839.2587 VDWAALS = 230712.8932 EELEC = -2879166.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 91146.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644237.5898 EKtot = 487576.8665 EPtot = -2131814.4564 BOND = 20331.4121 ANGLE = 54495.0855 DIHED = 76161.3661 1-4 NB = 25240.0247 1-4 EEL = 341427.0166 VDWAALS = 231269.4516 EELEC = -2880738.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 91147.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644241.4027 EKtot = 487768.4705 EPtot = -2132009.8732 BOND = 20411.9120 ANGLE = 54243.9214 DIHED = 76204.7293 1-4 NB = 25283.5437 1-4 EEL = 341178.5558 VDWAALS = 230911.9442 EELEC = -2880244.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 91148.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644237.6373 EKtot = 487369.7272 EPtot = -2131607.3645 BOND = 20549.5428 ANGLE = 54559.9766 DIHED = 76182.0177 1-4 NB = 25326.4858 1-4 EEL = 341271.3982 VDWAALS = 230545.7978 EELEC = -2880042.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 91149.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644236.6641 EKtot = 486962.1646 EPtot = -2131198.8287 BOND = 20543.8394 ANGLE = 54223.0049 DIHED = 76088.5348 1-4 NB = 25198.9607 1-4 EEL = 341066.9510 VDWAALS = 231189.6455 EELEC = -2879509.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 91150.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644238.0615 EKtot = 487401.2561 EPtot = -2131639.3176 BOND = 20468.6792 ANGLE = 54238.4683 DIHED = 76348.5920 1-4 NB = 25304.9586 1-4 EEL = 341239.2675 VDWAALS = 231561.4780 EELEC = -2880800.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 91151.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644243.6426 EKtot = 488811.6949 EPtot = -2133055.3376 BOND = 20478.5255 ANGLE = 53855.4682 DIHED = 76298.9335 1-4 NB = 25350.0498 1-4 EEL = 341597.9132 VDWAALS = 230297.6536 EELEC = -2880933.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 91152.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644246.5801 EKtot = 487882.0082 EPtot = -2132128.5882 BOND = 20352.1172 ANGLE = 54024.7652 DIHED = 76330.6006 1-4 NB = 25382.8843 1-4 EEL = 341632.8845 VDWAALS = 231110.6275 EELEC = -2880962.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 91153.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644241.8260 EKtot = 487947.5618 EPtot = -2132189.3878 BOND = 20511.6053 ANGLE = 54181.2039 DIHED = 76286.4443 1-4 NB = 25411.7731 1-4 EEL = 341305.9019 VDWAALS = 231432.6871 EELEC = -2881319.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 91154.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644248.8339 EKtot = 487835.2677 EPtot = -2132084.1016 BOND = 20394.4455 ANGLE = 53829.6800 DIHED = 76346.8430 1-4 NB = 25370.8741 1-4 EEL = 341250.9949 VDWAALS = 230969.1631 EELEC = -2880246.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 91155.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644242.0589 EKtot = 486880.6822 EPtot = -2131122.7410 BOND = 20467.9492 ANGLE = 54042.4372 DIHED = 76142.3998 1-4 NB = 25303.5488 1-4 EEL = 341252.5128 VDWAALS = 230644.9949 EELEC = -2878976.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 91156.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644237.3248 EKtot = 487157.9884 EPtot = -2131395.3132 BOND = 20427.2660 ANGLE = 54486.1953 DIHED = 76176.7335 1-4 NB = 25312.2444 1-4 EEL = 341397.3616 VDWAALS = 230392.4277 EELEC = -2879587.5418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 91157.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644243.8906 EKtot = 487854.3339 EPtot = -2132098.2245 BOND = 20199.4790 ANGLE = 54133.8665 DIHED = 76208.2892 1-4 NB = 25262.2557 1-4 EEL = 341364.2608 VDWAALS = 229950.9954 EELEC = -2879217.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 91158.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644243.6258 EKtot = 487544.8447 EPtot = -2131788.4705 BOND = 20491.4921 ANGLE = 54292.4428 DIHED = 76244.6846 1-4 NB = 25118.9765 1-4 EEL = 341029.5531 VDWAALS = 232490.0895 EELEC = -2881455.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 91159.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644244.5557 EKtot = 487964.8374 EPtot = -2132209.3931 BOND = 20300.1656 ANGLE = 54245.3049 DIHED = 76113.5734 1-4 NB = 25263.6894 1-4 EEL = 341157.9149 VDWAALS = 230263.2628 EELEC = -2879553.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 91160.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644245.7488 EKtot = 487816.7372 EPtot = -2132062.4861 BOND = 20324.9301 ANGLE = 54200.1505 DIHED = 76183.5392 1-4 NB = 25359.6310 1-4 EEL = 341435.4586 VDWAALS = 231146.2345 EELEC = -2880712.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 91161.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644241.0658 EKtot = 488084.7918 EPtot = -2132325.8576 BOND = 20459.3626 ANGLE = 54114.5717 DIHED = 76165.3552 1-4 NB = 25383.8074 1-4 EEL = 341411.6087 VDWAALS = 230672.8717 EELEC = -2880533.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 91162.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644246.6234 EKtot = 487261.2703 EPtot = -2131507.8937 BOND = 20302.0212 ANGLE = 54247.2015 DIHED = 76079.7634 1-4 NB = 25321.0455 1-4 EEL = 341292.0227 VDWAALS = 230043.1836 EELEC = -2878793.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 91163.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644245.8368 EKtot = 488013.2926 EPtot = -2132259.1293 BOND = 20454.1524 ANGLE = 54017.5652 DIHED = 76242.6877 1-4 NB = 25274.8953 1-4 EEL = 341600.7828 VDWAALS = 230218.9536 EELEC = -2880068.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 91164.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644239.8508 EKtot = 487252.1606 EPtot = -2131492.0113 BOND = 20515.4111 ANGLE = 54226.0483 DIHED = 76007.6543 1-4 NB = 25255.0922 1-4 EEL = 341237.9525 VDWAALS = 230183.3072 EELEC = -2878917.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 91165.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644238.0950 EKtot = 487764.5548 EPtot = -2132002.6498 BOND = 20598.1036 ANGLE = 54010.1174 DIHED = 76268.1761 1-4 NB = 25288.9438 1-4 EEL = 341533.5577 VDWAALS = 229896.7865 EELEC = -2879598.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 91166.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644244.5613 EKtot = 487183.8954 EPtot = -2131428.4567 BOND = 20567.6927 ANGLE = 54386.3590 DIHED = 76103.6223 1-4 NB = 25202.8479 1-4 EEL = 341110.1706 VDWAALS = 229369.4710 EELEC = -2878168.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 91167.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644242.6025 EKtot = 487454.7535 EPtot = -2131697.3560 BOND = 20575.1539 ANGLE = 54295.0054 DIHED = 76133.0816 1-4 NB = 25228.3416 1-4 EEL = 341309.6976 VDWAALS = 230008.5166 EELEC = -2879247.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 91168.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644240.9371 EKtot = 487386.0890 EPtot = -2131627.0261 BOND = 20558.6189 ANGLE = 54328.2704 DIHED = 76106.8824 1-4 NB = 25303.8267 1-4 EEL = 341127.8872 VDWAALS = 229398.9877 EELEC = -2878451.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 91169.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644238.6853 EKtot = 487664.7724 EPtot = -2131903.4577 BOND = 20368.2816 ANGLE = 54344.2123 DIHED = 76286.5946 1-4 NB = 25228.4437 1-4 EEL = 341355.3005 VDWAALS = 230338.0334 EELEC = -2879824.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 91170.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644245.9218 EKtot = 488208.7052 EPtot = -2132454.6270 BOND = 20324.9630 ANGLE = 54147.3709 DIHED = 76210.4143 1-4 NB = 25282.1096 1-4 EEL = 341439.3099 VDWAALS = 229997.2652 EELEC = -2879856.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 91171.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644240.2910 EKtot = 488239.5989 EPtot = -2132479.8899 BOND = 20322.1933 ANGLE = 54250.4920 DIHED = 76167.0485 1-4 NB = 25252.8034 1-4 EEL = 341373.6594 VDWAALS = 229544.5065 EELEC = -2879390.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 91172.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644242.9156 EKtot = 488524.4907 EPtot = -2132767.4063 BOND = 20366.8401 ANGLE = 54379.5250 DIHED = 76237.6095 1-4 NB = 25187.9597 1-4 EEL = 341435.7134 VDWAALS = 230726.8021 EELEC = -2881101.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 91173.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644245.3528 EKtot = 487629.1364 EPtot = -2131874.4892 BOND = 20476.7090 ANGLE = 54299.8683 DIHED = 76095.7893 1-4 NB = 25253.5477 1-4 EEL = 341278.9620 VDWAALS = 229676.4915 EELEC = -2878955.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 91174.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644246.4652 EKtot = 487983.1911 EPtot = -2132229.6563 BOND = 20502.7420 ANGLE = 54358.9036 DIHED = 76101.3444 1-4 NB = 25234.1627 1-4 EEL = 341211.6901 VDWAALS = 230685.3551 EELEC = -2880323.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 91175.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644246.1476 EKtot = 487846.9411 EPtot = -2132093.0887 BOND = 20365.0165 ANGLE = 54161.4419 DIHED = 76044.2415 1-4 NB = 25360.5323 1-4 EEL = 341316.7332 VDWAALS = 229154.5869 EELEC = -2878495.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 91176.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644242.6866 EKtot = 488224.4557 EPtot = -2132467.1423 BOND = 20313.0946 ANGLE = 54240.6307 DIHED = 76240.2125 1-4 NB = 25346.1196 1-4 EEL = 341251.9880 VDWAALS = 231210.8929 EELEC = -2881070.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 91177.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644247.4273 EKtot = 487829.5290 EPtot = -2132076.9563 BOND = 20398.2897 ANGLE = 54241.5534 DIHED = 76038.6688 1-4 NB = 25291.3313 1-4 EEL = 341523.9121 VDWAALS = 229876.6536 EELEC = -2879447.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 91178.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644241.3820 EKtot = 488267.3028 EPtot = -2132508.6848 BOND = 20490.5899 ANGLE = 54482.2413 DIHED = 76270.4199 1-4 NB = 25266.7881 1-4 EEL = 341081.8340 VDWAALS = 229863.2335 EELEC = -2879963.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 91179.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644241.0804 EKtot = 487942.5753 EPtot = -2132183.6557 BOND = 20321.6116 ANGLE = 54234.1250 DIHED = 75970.5053 1-4 NB = 25300.0164 1-4 EEL = 341522.7302 VDWAALS = 230216.2015 EELEC = -2879748.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 91180.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644241.4622 EKtot = 487545.7497 EPtot = -2131787.2119 BOND = 20547.5059 ANGLE = 54232.2581 DIHED = 76279.0859 1-4 NB = 25286.5508 1-4 EEL = 341413.9422 VDWAALS = 229835.4414 EELEC = -2879381.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 91181.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644237.6920 EKtot = 487410.9896 EPtot = -2131648.6816 BOND = 20609.3488 ANGLE = 54495.2815 DIHED = 76056.7040 1-4 NB = 25232.0285 1-4 EEL = 341031.4182 VDWAALS = 229378.8013 EELEC = -2878452.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 91182.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644246.2000 EKtot = 487848.2009 EPtot = -2132094.4009 BOND = 20337.7825 ANGLE = 54631.3741 DIHED = 76130.6908 1-4 NB = 25396.8676 1-4 EEL = 341427.1175 VDWAALS = 231639.9217 EELEC = -2881658.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 91183.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644241.2389 EKtot = 487257.5618 EPtot = -2131498.8006 BOND = 20420.0956 ANGLE = 54230.4365 DIHED = 76329.8426 1-4 NB = 25258.7597 1-4 EEL = 341365.7468 VDWAALS = 229936.0397 EELEC = -2879039.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 91184.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644244.0027 EKtot = 488328.9710 EPtot = -2132572.9737 BOND = 20539.7190 ANGLE = 54527.4710 DIHED = 76042.8357 1-4 NB = 25244.7549 1-4 EEL = 341155.3605 VDWAALS = 231515.5770 EELEC = -2881598.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 91185.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644244.2507 EKtot = 488409.8563 EPtot = -2132654.1070 BOND = 20386.3817 ANGLE = 54494.4318 DIHED = 76271.2201 1-4 NB = 24995.9257 1-4 EEL = 341112.2330 VDWAALS = 230833.0706 EELEC = -2880747.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 91186.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644244.6844 EKtot = 487882.8542 EPtot = -2132127.5386 BOND = 20407.4157 ANGLE = 54256.4244 DIHED = 76265.5277 1-4 NB = 25484.3939 1-4 EEL = 341503.3631 VDWAALS = 230316.5974 EELEC = -2880361.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 91187.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644246.2500 EKtot = 488193.8136 EPtot = -2132440.0636 BOND = 20471.2821 ANGLE = 54134.8708 DIHED = 76160.8811 1-4 NB = 25213.9198 1-4 EEL = 341136.6350 VDWAALS = 230120.6489 EELEC = -2879678.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 91188.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644242.7434 EKtot = 487103.1928 EPtot = -2131345.9362 BOND = 20339.4007 ANGLE = 54579.9985 DIHED = 76167.2758 1-4 NB = 25309.1856 1-4 EEL = 341424.9757 VDWAALS = 230843.9627 EELEC = -2880010.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 91189.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644240.9459 EKtot = 487559.9520 EPtot = -2131800.8979 BOND = 20543.4216 ANGLE = 54524.4569 DIHED = 76105.4465 1-4 NB = 25382.6851 1-4 EEL = 341309.8059 VDWAALS = 231316.1042 EELEC = -2880982.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 91190.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644239.3548 EKtot = 487796.8265 EPtot = -2132036.1813 BOND = 20533.9238 ANGLE = 54397.0142 DIHED = 76224.6461 1-4 NB = 25286.9602 1-4 EEL = 341452.0669 VDWAALS = 230310.4839 EELEC = -2880241.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 91191.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644247.6390 EKtot = 487929.6828 EPtot = -2132177.3218 BOND = 20333.8394 ANGLE = 54368.8612 DIHED = 76266.8628 1-4 NB = 25303.3494 1-4 EEL = 341221.5115 VDWAALS = 232252.8446 EELEC = -2881924.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 91192.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644251.5705 EKtot = 488566.2922 EPtot = -2132817.8627 BOND = 20422.1622 ANGLE = 53917.2431 DIHED = 76185.1324 1-4 NB = 25269.8923 1-4 EEL = 341325.2747 VDWAALS = 231328.7724 EELEC = -2881266.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 91193.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644246.9167 EKtot = 488312.5760 EPtot = -2132559.4926 BOND = 20572.5535 ANGLE = 54412.5688 DIHED = 76195.7592 1-4 NB = 25360.7676 1-4 EEL = 341495.3080 VDWAALS = 230222.2251 EELEC = -2880818.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 91194.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644246.0778 EKtot = 487439.8014 EPtot = -2131685.8791 BOND = 20410.6006 ANGLE = 54694.4493 DIHED = 76202.3175 1-4 NB = 25197.1317 1-4 EEL = 341250.2869 VDWAALS = 231197.0211 EELEC = -2880637.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 91195.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644244.2331 EKtot = 487901.4674 EPtot = -2132145.7006 BOND = 20470.9569 ANGLE = 54628.6383 DIHED = 76269.5413 1-4 NB = 25294.2361 1-4 EEL = 341350.4602 VDWAALS = 230801.0645 EELEC = -2880960.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 91196.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644246.7277 EKtot = 487542.3400 EPtot = -2131789.0677 BOND = 20504.8175 ANGLE = 54617.0843 DIHED = 76134.0266 1-4 NB = 25322.8941 1-4 EEL = 341208.0887 VDWAALS = 229952.9392 EELEC = -2879528.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 91197.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644249.0848 EKtot = 488823.3046 EPtot = -2133072.3894 BOND = 20613.4783 ANGLE = 54527.2319 DIHED = 76212.3638 1-4 NB = 25226.2724 1-4 EEL = 340966.8367 VDWAALS = 230853.7889 EELEC = -2881472.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 91198.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644241.6286 EKtot = 487460.5200 EPtot = -2131702.1486 BOND = 20549.1308 ANGLE = 54522.6206 DIHED = 76147.9418 1-4 NB = 25300.4254 1-4 EEL = 341467.6107 VDWAALS = 229357.5538 EELEC = -2879047.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 91199.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644241.7236 EKtot = 486874.1841 EPtot = -2131115.9078 BOND = 20577.9674 ANGLE = 54708.2162 DIHED = 76162.3079 1-4 NB = 25127.8376 1-4 EEL = 341133.1649 VDWAALS = 231844.7718 EELEC = -2880670.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 91200.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644247.5764 EKtot = 487846.3799 EPtot = -2132093.9562 BOND = 20358.7826 ANGLE = 54091.3124 DIHED = 76390.0710 1-4 NB = 25318.7889 1-4 EEL = 341618.7027 VDWAALS = 230499.7046 EELEC = -2880371.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 91201.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644241.1131 EKtot = 487578.8740 EPtot = -2131819.9870 BOND = 20618.7066 ANGLE = 54287.3370 DIHED = 76203.9271 1-4 NB = 25328.6607 1-4 EEL = 341404.3162 VDWAALS = 231504.9956 EELEC = -2881167.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 91202.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644248.1542 EKtot = 488120.2816 EPtot = -2132368.4358 BOND = 20333.7793 ANGLE = 54447.0493 DIHED = 76138.8088 1-4 NB = 25311.5104 1-4 EEL = 341552.1575 VDWAALS = 230530.4073 EELEC = -2880682.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 91203.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644248.2591 EKtot = 488255.2410 EPtot = -2132503.5001 BOND = 20421.0091 ANGLE = 54445.5603 DIHED = 76178.0283 1-4 NB = 25134.6892 1-4 EEL = 341146.7048 VDWAALS = 231181.6811 EELEC = -2881011.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 91204.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644244.4294 EKtot = 488227.7046 EPtot = -2132472.1340 BOND = 20489.9953 ANGLE = 54183.9868 DIHED = 76096.4904 1-4 NB = 25265.0607 1-4 EEL = 341267.4305 VDWAALS = 231158.8479 EELEC = -2880933.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 91205.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644244.6429 EKtot = 487346.7792 EPtot = -2131591.4221 BOND = 20548.1649 ANGLE = 54241.3974 DIHED = 76253.3736 1-4 NB = 25407.7728 1-4 EEL = 341312.1987 VDWAALS = 230500.4838 EELEC = -2879854.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 91206.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644246.7788 EKtot = 487750.9012 EPtot = -2131997.6800 BOND = 20434.1834 ANGLE = 54492.1109 DIHED = 76247.6757 1-4 NB = 25264.8661 1-4 EEL = 341064.0046 VDWAALS = 230804.0278 EELEC = -2880304.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 91207.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644239.1663 EKtot = 486675.1590 EPtot = -2130914.3253 BOND = 20539.8962 ANGLE = 54356.0527 DIHED = 76332.8969 1-4 NB = 25216.6267 1-4 EEL = 341205.2393 VDWAALS = 229754.0166 EELEC = -2878319.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 91208.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644241.1641 EKtot = 487584.6083 EPtot = -2131825.7723 BOND = 20477.8813 ANGLE = 54249.4200 DIHED = 76251.1057 1-4 NB = 25339.2913 1-4 EEL = 341107.4510 VDWAALS = 231649.6082 EELEC = -2880900.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 91209.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644241.0474 EKtot = 487876.2627 EPtot = -2132117.3101 BOND = 20496.9003 ANGLE = 54250.9325 DIHED = 76080.0353 1-4 NB = 25235.4386 1-4 EEL = 341460.4904 VDWAALS = 230902.7610 EELEC = -2880543.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 91210.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644239.6810 EKtot = 488307.1708 EPtot = -2132546.8518 BOND = 20388.7596 ANGLE = 54019.5555 DIHED = 76082.7183 1-4 NB = 25241.9687 1-4 EEL = 341559.6396 VDWAALS = 231760.1761 EELEC = -2881599.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 91211.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644236.5087 EKtot = 487641.1336 EPtot = -2131877.6423 BOND = 20529.9325 ANGLE = 54160.4743 DIHED = 76295.8269 1-4 NB = 25257.8808 1-4 EEL = 341442.8973 VDWAALS = 230736.4752 EELEC = -2880301.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 91212.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644235.6892 EKtot = 487543.9596 EPtot = -2131779.6487 BOND = 20425.8398 ANGLE = 54472.8894 DIHED = 76099.0417 1-4 NB = 25303.9631 1-4 EEL = 341141.1546 VDWAALS = 229865.2009 EELEC = -2879087.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 91213.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644243.9798 EKtot = 487782.4829 EPtot = -2132026.4626 BOND = 20338.1952 ANGLE = 54165.6777 DIHED = 76178.4601 1-4 NB = 25246.5762 1-4 EEL = 341201.2419 VDWAALS = 231187.0309 EELEC = -2880343.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 91214.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644240.8651 EKtot = 487201.6327 EPtot = -2131442.4978 BOND = 20450.9078 ANGLE = 54339.7393 DIHED = 76434.9876 1-4 NB = 25210.8963 1-4 EEL = 341251.3432 VDWAALS = 231048.5554 EELEC = -2880178.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 91215.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644245.6003 EKtot = 488326.6198 EPtot = -2132572.2201 BOND = 20219.7989 ANGLE = 54208.2726 DIHED = 76230.1988 1-4 NB = 25259.3120 1-4 EEL = 341329.8147 VDWAALS = 229241.9831 EELEC = -2879061.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 91216.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644240.3237 EKtot = 487776.4591 EPtot = -2132016.7828 BOND = 20403.2411 ANGLE = 54196.9303 DIHED = 76122.1938 1-4 NB = 25405.0503 1-4 EEL = 341519.8050 VDWAALS = 230032.2702 EELEC = -2879696.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 91217.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644244.0327 EKtot = 487902.3385 EPtot = -2132146.3712 BOND = 20124.4977 ANGLE = 54524.1171 DIHED = 76122.4005 1-4 NB = 25247.9672 1-4 EEL = 341395.8744 VDWAALS = 230782.6410 EELEC = -2880343.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 91218.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644240.9598 EKtot = 487584.7197 EPtot = -2131825.6794 BOND = 20515.6757 ANGLE = 54175.5532 DIHED = 76126.1102 1-4 NB = 25389.3961 1-4 EEL = 341409.1793 VDWAALS = 230228.1325 EELEC = -2879669.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 91219.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644239.3365 EKtot = 487869.5035 EPtot = -2132108.8400 BOND = 20257.5920 ANGLE = 54311.0048 DIHED = 76245.6396 1-4 NB = 25386.2849 1-4 EEL = 341284.9890 VDWAALS = 230601.5139 EELEC = -2880195.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 91220.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644245.2572 EKtot = 486919.8047 EPtot = -2131165.0619 BOND = 20510.0749 ANGLE = 54148.2977 DIHED = 76219.7384 1-4 NB = 25200.8996 1-4 EEL = 341183.6213 VDWAALS = 229048.7404 EELEC = -2877476.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 91221.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644238.8981 EKtot = 487656.4161 EPtot = -2131895.3142 BOND = 20520.0660 ANGLE = 54026.7642 DIHED = 76282.4034 1-4 NB = 25439.3546 1-4 EEL = 341421.2558 VDWAALS = 231114.4821 EELEC = -2880699.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 91222.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644245.8652 EKtot = 488189.5469 EPtot = -2132435.4121 BOND = 20514.1357 ANGLE = 54252.4912 DIHED = 76038.8863 1-4 NB = 25229.3882 1-4 EEL = 341400.9664 VDWAALS = 229824.4911 EELEC = -2879695.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 91223.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644243.0738 EKtot = 488449.7835 EPtot = -2132692.8573 BOND = 20591.5007 ANGLE = 54250.1443 DIHED = 76294.0239 1-4 NB = 25349.6552 1-4 EEL = 341167.5242 VDWAALS = 230645.4386 EELEC = -2880991.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 91224.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644244.0546 EKtot = 488015.7798 EPtot = -2132259.8345 BOND = 20447.2175 ANGLE = 54273.6575 DIHED = 76235.0720 1-4 NB = 25334.6791 1-4 EEL = 341528.5685 VDWAALS = 231171.6775 EELEC = -2881250.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 91225.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644242.2261 EKtot = 487639.8782 EPtot = -2131882.1044 BOND = 20437.2147 ANGLE = 54379.0183 DIHED = 76188.8151 1-4 NB = 25192.3628 1-4 EEL = 341044.5050 VDWAALS = 231532.0896 EELEC = -2880656.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 91226.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644243.6307 EKtot = 488307.8652 EPtot = -2132551.4959 BOND = 20346.7831 ANGLE = 54055.6245 DIHED = 76272.5553 1-4 NB = 25467.6984 1-4 EEL = 341286.4450 VDWAALS = 230384.0094 EELEC = -2880364.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 91227.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644237.5333 EKtot = 487178.6028 EPtot = -2131416.1361 BOND = 20335.2244 ANGLE = 54694.7275 DIHED = 76115.6711 1-4 NB = 25343.7590 1-4 EEL = 340984.8627 VDWAALS = 231200.6601 EELEC = -2880091.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 91228.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644244.1111 EKtot = 487663.7676 EPtot = -2131907.8788 BOND = 20399.2650 ANGLE = 54338.3837 DIHED = 76010.9673 1-4 NB = 25320.2581 1-4 EEL = 341321.1337 VDWAALS = 230028.8664 EELEC = -2879326.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 91229.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644241.2454 EKtot = 486996.9163 EPtot = -2131238.1617 BOND = 20447.8421 ANGLE = 54328.9525 DIHED = 76355.0340 1-4 NB = 25250.7580 1-4 EEL = 341258.4520 VDWAALS = 230272.4454 EELEC = -2879151.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 91230.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644248.4015 EKtot = 487787.6867 EPtot = -2132036.0882 BOND = 20388.0187 ANGLE = 54185.2293 DIHED = 76143.8352 1-4 NB = 25287.5197 1-4 EEL = 341283.9157 VDWAALS = 230784.9728 EELEC = -2880109.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 91231.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644240.1663 EKtot = 488173.2373 EPtot = -2132413.4037 BOND = 20284.6201 ANGLE = 54286.4588 DIHED = 76358.7164 1-4 NB = 25271.7984 1-4 EEL = 341375.3143 VDWAALS = 231667.8473 EELEC = -2881658.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 91232.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644242.0933 EKtot = 487324.5205 EPtot = -2131566.6138 BOND = 20268.0057 ANGLE = 54355.1136 DIHED = 76279.5693 1-4 NB = 25383.0121 1-4 EEL = 341183.6583 VDWAALS = 230605.1141 EELEC = -2879641.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 91233.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644237.7326 EKtot = 487445.8627 EPtot = -2131683.5953 BOND = 20514.1842 ANGLE = 54370.4054 DIHED = 76093.8195 1-4 NB = 25194.9816 1-4 EEL = 341042.2085 VDWAALS = 231448.7479 EELEC = -2880347.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 91234.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644240.3472 EKtot = 487679.4923 EPtot = -2131919.8395 BOND = 20593.7205 ANGLE = 54209.3716 DIHED = 76165.5511 1-4 NB = 25304.9107 1-4 EEL = 341395.6478 VDWAALS = 230658.1418 EELEC = -2880247.1830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 91235.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644238.5699 EKtot = 487586.5876 EPtot = -2131825.1575 BOND = 20567.5405 ANGLE = 54111.2811 DIHED = 76302.0053 1-4 NB = 25226.8189 1-4 EEL = 341132.1806 VDWAALS = 230905.9339 EELEC = -2880070.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 91236.000 TEMP(K) = 317.91 PRESS = 0.0 Etot = -1644242.7420 EKtot = 486316.3744 EPtot = -2130559.1164 BOND = 20465.6716 ANGLE = 54460.1350 DIHED = 76345.1276 1-4 NB = 25250.5666 1-4 EEL = 340949.8270 VDWAALS = 231737.4610 EELEC = -2879767.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 91237.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644235.9156 EKtot = 487723.0199 EPtot = -2131958.9355 BOND = 20674.4036 ANGLE = 54657.8121 DIHED = 76365.5364 1-4 NB = 25281.2866 1-4 EEL = 341340.3065 VDWAALS = 230084.4017 EELEC = -2880362.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 91238.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644244.4446 EKtot = 488676.6706 EPtot = -2132921.1151 BOND = 20396.7943 ANGLE = 54493.5466 DIHED = 76004.7437 1-4 NB = 25232.0840 1-4 EEL = 341259.7549 VDWAALS = 231299.4587 EELEC = -2881607.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 91239.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644242.8727 EKtot = 487619.9700 EPtot = -2131862.8427 BOND = 20546.1350 ANGLE = 54342.6403 DIHED = 76256.9803 1-4 NB = 25167.0583 1-4 EEL = 340923.6475 VDWAALS = 229507.8992 EELEC = -2878607.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 91240.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644244.2321 EKtot = 488126.6683 EPtot = -2132370.9004 BOND = 20359.4676 ANGLE = 54348.8185 DIHED = 76271.3976 1-4 NB = 25180.0933 1-4 EEL = 341191.0529 VDWAALS = 230073.5008 EELEC = -2879795.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 91241.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644246.2646 EKtot = 487536.3167 EPtot = -2131782.5812 BOND = 20402.4288 ANGLE = 54066.4185 DIHED = 76328.5030 1-4 NB = 25226.0540 1-4 EEL = 341275.0415 VDWAALS = 230384.9276 EELEC = -2879465.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 91242.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644241.1901 EKtot = 487889.4906 EPtot = -2132130.6807 BOND = 20442.8561 ANGLE = 54509.4799 DIHED = 76187.8563 1-4 NB = 25225.9032 1-4 EEL = 341037.2409 VDWAALS = 231187.3752 EELEC = -2880721.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 91243.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644244.0782 EKtot = 487404.3719 EPtot = -2131648.4501 BOND = 20297.6309 ANGLE = 54408.6722 DIHED = 76343.4459 1-4 NB = 25429.3682 1-4 EEL = 341193.3101 VDWAALS = 230016.6402 EELEC = -2879337.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 91244.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644242.6723 EKtot = 488824.2723 EPtot = -2133066.9446 BOND = 20623.9591 ANGLE = 54283.2966 DIHED = 76289.7231 1-4 NB = 25248.3884 1-4 EEL = 341207.9947 VDWAALS = 231407.4320 EELEC = -2882127.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 91245.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644244.3371 EKtot = 488310.3471 EPtot = -2132554.6842 BOND = 20670.0830 ANGLE = 54546.6765 DIHED = 76287.5432 1-4 NB = 25277.1112 1-4 EEL = 340854.1653 VDWAALS = 230604.6823 EELEC = -2880794.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 91246.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644241.7935 EKtot = 487667.4726 EPtot = -2131909.2661 BOND = 20400.9662 ANGLE = 54658.1254 DIHED = 76185.8279 1-4 NB = 25365.6368 1-4 EEL = 341255.4819 VDWAALS = 230636.7678 EELEC = -2880412.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 91247.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644240.0669 EKtot = 487284.6115 EPtot = -2131524.6784 BOND = 20487.7011 ANGLE = 54568.3932 DIHED = 76261.5046 1-4 NB = 25160.1502 1-4 EEL = 340950.2370 VDWAALS = 230656.6187 EELEC = -2879609.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 91248.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644241.8993 EKtot = 488246.0186 EPtot = -2132487.9179 BOND = 20438.4382 ANGLE = 54619.4554 DIHED = 76342.1902 1-4 NB = 25209.2687 1-4 EEL = 341068.6097 VDWAALS = 231189.7521 EELEC = -2881355.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 91249.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644241.5872 EKtot = 488349.1701 EPtot = -2132590.7573 BOND = 20615.8394 ANGLE = 54485.1629 DIHED = 76234.4446 1-4 NB = 25115.7727 1-4 EEL = 340962.8192 VDWAALS = 231567.8223 EELEC = -2881572.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 91250.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644241.0967 EKtot = 487688.3359 EPtot = -2131929.4326 BOND = 20348.2127 ANGLE = 54721.8783 DIHED = 76235.5849 1-4 NB = 25351.5860 1-4 EEL = 341255.6271 VDWAALS = 230598.9844 EELEC = -2880441.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 91251.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644247.3285 EKtot = 488752.9366 EPtot = -2133000.2652 BOND = 20681.7105 ANGLE = 53972.0524 DIHED = 76173.7550 1-4 NB = 25245.8624 1-4 EEL = 341197.0384 VDWAALS = 230613.4252 EELEC = -2880884.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 91252.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644242.6408 EKtot = 487184.9597 EPtot = -2131427.6005 BOND = 20388.9465 ANGLE = 54384.6527 DIHED = 76034.9810 1-4 NB = 25317.9344 1-4 EEL = 341137.8658 VDWAALS = 230115.2906 EELEC = -2878807.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 91253.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644241.6664 EKtot = 487932.3138 EPtot = -2132173.9802 BOND = 20364.4247 ANGLE = 54372.7919 DIHED = 76375.1878 1-4 NB = 25244.6613 1-4 EEL = 341068.9078 VDWAALS = 231992.7750 EELEC = -2881592.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 91254.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644247.6982 EKtot = 487949.5097 EPtot = -2132197.2079 BOND = 20542.6890 ANGLE = 54133.1541 DIHED = 76471.2478 1-4 NB = 25282.4916 1-4 EEL = 340983.3470 VDWAALS = 230032.3700 EELEC = -2879642.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 91255.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644251.7467 EKtot = 488667.1152 EPtot = -2132918.8619 BOND = 20523.1449 ANGLE = 54520.4192 DIHED = 76303.4220 1-4 NB = 25182.1926 1-4 EEL = 340934.7351 VDWAALS = 232181.2054 EELEC = -2882563.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 91256.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644246.3793 EKtot = 488305.6400 EPtot = -2132552.0193 BOND = 20701.5335 ANGLE = 54214.5868 DIHED = 76398.8499 1-4 NB = 25218.7909 1-4 EEL = 341147.9905 VDWAALS = 230436.3973 EELEC = -2880670.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 91257.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644241.7380 EKtot = 487773.4394 EPtot = -2132015.1774 BOND = 20480.6386 ANGLE = 54238.4030 DIHED = 76122.8487 1-4 NB = 25307.0951 1-4 EEL = 341037.8282 VDWAALS = 230174.4499 EELEC = -2879376.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 91258.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644243.7541 EKtot = 487642.3250 EPtot = -2131886.0790 BOND = 20493.6396 ANGLE = 54203.4988 DIHED = 76303.0840 1-4 NB = 25205.2279 1-4 EEL = 341369.2255 VDWAALS = 231563.9229 EELEC = -2881024.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 91259.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644242.3039 EKtot = 487956.1600 EPtot = -2132198.4638 BOND = 20411.9930 ANGLE = 54358.2762 DIHED = 76179.9090 1-4 NB = 25312.9738 1-4 EEL = 341032.8724 VDWAALS = 230545.2384 EELEC = -2880039.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 91260.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644240.6982 EKtot = 487936.6532 EPtot = -2132177.3514 BOND = 20467.5934 ANGLE = 54277.7135 DIHED = 76098.7908 1-4 NB = 25292.6911 1-4 EEL = 340966.6450 VDWAALS = 230074.4916 EELEC = -2879355.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 91261.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644241.9832 EKtot = 487938.5344 EPtot = -2132180.5176 BOND = 20369.7376 ANGLE = 54618.1956 DIHED = 76112.7818 1-4 NB = 25400.7261 1-4 EEL = 341183.5907 VDWAALS = 230468.1427 EELEC = -2880333.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 91262.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644239.9620 EKtot = 486872.5307 EPtot = -2131112.4927 BOND = 20526.7280 ANGLE = 54573.0083 DIHED = 76161.9334 1-4 NB = 25366.7061 1-4 EEL = 341093.9240 VDWAALS = 230294.3865 EELEC = -2879129.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 91263.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644245.3986 EKtot = 488321.8806 EPtot = -2132567.2793 BOND = 20483.9459 ANGLE = 54179.1564 DIHED = 76011.2217 1-4 NB = 25395.9688 1-4 EEL = 341304.6431 VDWAALS = 229507.0121 EELEC = -2879449.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 91264.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644243.3438 EKtot = 488171.3353 EPtot = -2132414.6791 BOND = 20385.5054 ANGLE = 54333.1712 DIHED = 76279.8241 1-4 NB = 25291.9119 1-4 EEL = 341150.0485 VDWAALS = 229885.2738 EELEC = -2879740.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 91265.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644238.6576 EKtot = 487941.8927 EPtot = -2132180.5503 BOND = 20543.3156 ANGLE = 54527.3770 DIHED = 76338.9080 1-4 NB = 25290.4150 1-4 EEL = 341105.3450 VDWAALS = 230628.2468 EELEC = -2880614.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 91266.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644244.0732 EKtot = 487382.9071 EPtot = -2131626.9803 BOND = 20454.1736 ANGLE = 54427.1825 DIHED = 76255.5700 1-4 NB = 25324.8807 1-4 EEL = 341267.1983 VDWAALS = 230618.3210 EELEC = -2879974.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 91267.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644243.4025 EKtot = 488127.8761 EPtot = -2132371.2786 BOND = 20407.0482 ANGLE = 54609.8784 DIHED = 76106.1370 1-4 NB = 25178.6924 1-4 EEL = 341090.1221 VDWAALS = 230970.2865 EELEC = -2880733.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 91268.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644241.8495 EKtot = 488391.5885 EPtot = -2132633.4380 BOND = 20427.7459 ANGLE = 54249.6234 DIHED = 76068.6653 1-4 NB = 25409.1828 1-4 EEL = 341265.9556 VDWAALS = 229872.8075 EELEC = -2879927.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 91269.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644238.7687 EKtot = 487693.1240 EPtot = -2131931.8926 BOND = 20582.8484 ANGLE = 54248.4424 DIHED = 76178.8429 1-4 NB = 25241.2116 1-4 EEL = 341080.0648 VDWAALS = 230699.0062 EELEC = -2879962.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 91270.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644241.5402 EKtot = 487830.1007 EPtot = -2132071.6409 BOND = 20493.8626 ANGLE = 54123.6226 DIHED = 76285.5723 1-4 NB = 25369.6249 1-4 EEL = 341387.4538 VDWAALS = 230899.0938 EELEC = -2880630.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 91271.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644247.5092 EKtot = 489037.3595 EPtot = -2133284.8687 BOND = 20401.7870 ANGLE = 54208.7083 DIHED = 76144.7824 1-4 NB = 25309.3607 1-4 EEL = 341062.8880 VDWAALS = 230950.1727 EELEC = -2881362.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 91272.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644235.1489 EKtot = 487575.1851 EPtot = -2131810.3340 BOND = 20547.7374 ANGLE = 54473.8780 DIHED = 76115.3622 1-4 NB = 25377.9584 1-4 EEL = 341325.8259 VDWAALS = 231196.0442 EELEC = -2880847.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 91273.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644244.6259 EKtot = 488129.3939 EPtot = -2132374.0198 BOND = 20574.6604 ANGLE = 54231.7099 DIHED = 76135.8384 1-4 NB = 25231.0350 1-4 EEL = 340923.3512 VDWAALS = 230480.3329 EELEC = -2879950.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 91274.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644240.8499 EKtot = 487956.5390 EPtot = -2132197.3888 BOND = 20574.9155 ANGLE = 54319.9911 DIHED = 76133.5676 1-4 NB = 25135.7060 1-4 EEL = 340824.7773 VDWAALS = 229205.2897 EELEC = -2878391.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 91275.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644238.4523 EKtot = 487684.7811 EPtot = -2131923.2334 BOND = 20274.8584 ANGLE = 54480.2280 DIHED = 76100.5181 1-4 NB = 25325.7137 1-4 EEL = 341096.5274 VDWAALS = 230315.5685 EELEC = -2879516.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 91276.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644242.1094 EKtot = 486974.0024 EPtot = -2131216.1118 BOND = 20435.7726 ANGLE = 54481.6662 DIHED = 76219.0971 1-4 NB = 25229.0801 1-4 EEL = 341012.9629 VDWAALS = 231181.7966 EELEC = -2879776.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 91277.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644244.8224 EKtot = 488207.8163 EPtot = -2132452.6387 BOND = 20548.7344 ANGLE = 54247.4993 DIHED = 76096.0103 1-4 NB = 25211.1368 1-4 EEL = 340915.9002 VDWAALS = 231236.8383 EELEC = -2880708.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 91278.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644243.2420 EKtot = 488160.3686 EPtot = -2132403.6106 BOND = 20462.5689 ANGLE = 54325.6430 DIHED = 76254.9925 1-4 NB = 25158.8410 1-4 EEL = 340905.0348 VDWAALS = 230763.4490 EELEC = -2880274.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 91279.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644236.7175 EKtot = 487088.4710 EPtot = -2131325.1884 BOND = 20586.9221 ANGLE = 54022.2468 DIHED = 76185.5110 1-4 NB = 25201.9916 1-4 EEL = 341085.4846 VDWAALS = 230494.7519 EELEC = -2878902.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 91280.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644240.1388 EKtot = 488534.4034 EPtot = -2132774.5423 BOND = 20600.7486 ANGLE = 54309.1498 DIHED = 76149.7839 1-4 NB = 25365.1663 1-4 EEL = 341091.8830 VDWAALS = 231316.6012 EELEC = -2881607.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 91281.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644238.7473 EKtot = 487469.9384 EPtot = -2131708.6857 BOND = 20495.7968 ANGLE = 54594.3087 DIHED = 76097.3128 1-4 NB = 25287.0620 1-4 EEL = 341168.6486 VDWAALS = 230897.9235 EELEC = -2880249.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 91282.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644239.7958 EKtot = 488241.4344 EPtot = -2132481.2302 BOND = 20455.4110 ANGLE = 54691.4174 DIHED = 75958.7485 1-4 NB = 25251.4631 1-4 EEL = 341010.2127 VDWAALS = 231308.5782 EELEC = -2881157.0610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 91283.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644238.2910 EKtot = 486840.1374 EPtot = -2131078.4284 BOND = 20539.4556 ANGLE = 54687.3615 DIHED = 76125.7047 1-4 NB = 25231.1663 1-4 EEL = 341110.0320 VDWAALS = 230512.6742 EELEC = -2879284.8226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 91284.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644249.1704 EKtot = 488384.3697 EPtot = -2132633.5401 BOND = 20564.4465 ANGLE = 53967.5393 DIHED = 76064.0267 1-4 NB = 25231.2501 1-4 EEL = 341171.5925 VDWAALS = 230199.2821 EELEC = -2879831.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 91285.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644245.4050 EKtot = 487140.6511 EPtot = -2131386.0561 BOND = 20529.0332 ANGLE = 54501.7146 DIHED = 76203.2434 1-4 NB = 25253.3404 1-4 EEL = 341180.9531 VDWAALS = 231109.9602 EELEC = -2880164.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 91286.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644244.4919 EKtot = 487987.9713 EPtot = -2132232.4631 BOND = 20458.7719 ANGLE = 54141.2323 DIHED = 76030.4687 1-4 NB = 25211.6141 1-4 EEL = 341220.3862 VDWAALS = 230964.0213 EELEC = -2880258.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 91287.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644240.9756 EKtot = 487930.6470 EPtot = -2132171.6226 BOND = 20355.4532 ANGLE = 54600.6376 DIHED = 76145.3121 1-4 NB = 25175.3197 1-4 EEL = 340713.2736 VDWAALS = 230442.9474 EELEC = -2879604.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 91288.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644242.2693 EKtot = 487602.4737 EPtot = -2131844.7431 BOND = 20572.4625 ANGLE = 54158.9948 DIHED = 76054.2315 1-4 NB = 25305.8733 1-4 EEL = 341081.3673 VDWAALS = 232040.7473 EELEC = -2881058.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 91289.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644240.4324 EKtot = 487942.1378 EPtot = -2132182.5702 BOND = 20493.1019 ANGLE = 54179.3297 DIHED = 76188.0574 1-4 NB = 25157.1883 1-4 EEL = 341071.9395 VDWAALS = 231055.4264 EELEC = -2880327.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 91290.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644243.7926 EKtot = 487382.8776 EPtot = -2131626.6702 BOND = 20422.3152 ANGLE = 54200.0289 DIHED = 76328.6787 1-4 NB = 25281.9709 1-4 EEL = 341346.2345 VDWAALS = 229986.2408 EELEC = -2879192.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 91291.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644244.5186 EKtot = 488042.1191 EPtot = -2132286.6378 BOND = 20386.1222 ANGLE = 54185.7626 DIHED = 76230.5343 1-4 NB = 25317.5713 1-4 EEL = 341388.0594 VDWAALS = 231626.4751 EELEC = -2881421.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 91292.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644246.9284 EKtot = 487828.3601 EPtot = -2132075.2884 BOND = 20534.9258 ANGLE = 53979.4426 DIHED = 76377.6216 1-4 NB = 25342.7734 1-4 EEL = 341181.0901 VDWAALS = 231524.5513 EELEC = -2881015.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 91293.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644244.1637 EKtot = 487414.9809 EPtot = -2131659.1446 BOND = 20487.3611 ANGLE = 54207.7318 DIHED = 76170.2360 1-4 NB = 25215.2927 1-4 EEL = 341137.8732 VDWAALS = 230459.4397 EELEC = -2879337.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 91294.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644237.3368 EKtot = 487693.6409 EPtot = -2131930.9776 BOND = 20613.6681 ANGLE = 54262.7670 DIHED = 76171.8934 1-4 NB = 25153.8354 1-4 EEL = 341090.9334 VDWAALS = 230839.5303 EELEC = -2880063.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 91295.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644240.1476 EKtot = 488280.4945 EPtot = -2132520.6421 BOND = 20401.0702 ANGLE = 54391.8372 DIHED = 76229.1216 1-4 NB = 25310.6291 1-4 EEL = 341345.1185 VDWAALS = 230703.7956 EELEC = -2880902.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 91296.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644237.3224 EKtot = 487728.7260 EPtot = -2131966.0484 BOND = 20457.8343 ANGLE = 54365.0025 DIHED = 76051.5851 1-4 NB = 25268.6963 1-4 EEL = 341303.6785 VDWAALS = 231115.3075 EELEC = -2880528.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 91297.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644243.0315 EKtot = 488282.4695 EPtot = -2132525.5010 BOND = 20434.3400 ANGLE = 54192.9388 DIHED = 76233.3495 1-4 NB = 25115.5253 1-4 EEL = 341127.2949 VDWAALS = 229817.2228 EELEC = -2879446.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 91298.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644243.4183 EKtot = 487872.6277 EPtot = -2132116.0460 BOND = 20450.5155 ANGLE = 54355.8418 DIHED = 76279.6747 1-4 NB = 25269.7756 1-4 EEL = 341374.4256 VDWAALS = 231803.6640 EELEC = -2881649.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 91299.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644246.2003 EKtot = 488200.4851 EPtot = -2132446.6855 BOND = 20504.1378 ANGLE = 54386.0813 DIHED = 76162.2642 1-4 NB = 25205.3236 1-4 EEL = 341130.4320 VDWAALS = 229756.4608 EELEC = -2879591.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 91300.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644241.7905 EKtot = 487540.1723 EPtot = -2131781.9629 BOND = 20438.0090 ANGLE = 54547.1935 DIHED = 76131.1328 1-4 NB = 25235.7017 1-4 EEL = 341060.1982 VDWAALS = 229274.5745 EELEC = -2878468.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 91301.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644243.6182 EKtot = 488114.8340 EPtot = -2132358.4523 BOND = 20545.6104 ANGLE = 54441.6136 DIHED = 76108.2182 1-4 NB = 25223.9133 1-4 EEL = 341394.9914 VDWAALS = 230233.5013 EELEC = -2880306.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 91302.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644239.6311 EKtot = 487675.2719 EPtot = -2131914.9030 BOND = 20448.5216 ANGLE = 54537.9229 DIHED = 76262.4856 1-4 NB = 25155.0873 1-4 EEL = 341059.9563 VDWAALS = 230705.1050 EELEC = -2880083.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 91303.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644244.8064 EKtot = 487822.2397 EPtot = -2132067.0461 BOND = 20464.0198 ANGLE = 53965.9098 DIHED = 76269.3067 1-4 NB = 25263.8239 1-4 EEL = 341255.4149 VDWAALS = 229692.4350 EELEC = -2878977.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 91304.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644240.6442 EKtot = 487438.4354 EPtot = -2131679.0796 BOND = 20411.8399 ANGLE = 54521.9077 DIHED = 76261.6077 1-4 NB = 25251.0364 1-4 EEL = 340996.7477 VDWAALS = 230242.1010 EELEC = -2879364.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 91305.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644243.0061 EKtot = 488156.3632 EPtot = -2132399.3692 BOND = 20467.0435 ANGLE = 54496.6173 DIHED = 76117.2141 1-4 NB = 25345.0327 1-4 EEL = 341349.5479 VDWAALS = 230212.3544 EELEC = -2880387.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 91306.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644242.1707 EKtot = 488620.2456 EPtot = -2132862.4163 BOND = 20256.9085 ANGLE = 54254.9283 DIHED = 76351.1901 1-4 NB = 25235.7516 1-4 EEL = 341504.0281 VDWAALS = 230811.1142 EELEC = -2881276.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 91307.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644239.3396 EKtot = 487800.3466 EPtot = -2132039.6863 BOND = 20568.0490 ANGLE = 54330.2375 DIHED = 76222.4647 1-4 NB = 25368.4513 1-4 EEL = 341645.7056 VDWAALS = 230593.2402 EELEC = -2880767.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 91308.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644238.6700 EKtot = 488222.2867 EPtot = -2132460.9567 BOND = 20638.5321 ANGLE = 54365.2573 DIHED = 76234.2540 1-4 NB = 25359.4234 1-4 EEL = 341183.4826 VDWAALS = 230826.5307 EELEC = -2881068.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 91309.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644243.2420 EKtot = 487838.5888 EPtot = -2132081.8308 BOND = 20601.9742 ANGLE = 54411.3433 DIHED = 76232.0652 1-4 NB = 25333.5736 1-4 EEL = 341167.3079 VDWAALS = 230082.9107 EELEC = -2879911.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 91310.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644240.6885 EKtot = 488687.0107 EPtot = -2132927.6992 BOND = 20660.0134 ANGLE = 54179.6484 DIHED = 76282.9840 1-4 NB = 25348.1275 1-4 EEL = 341272.4637 VDWAALS = 231977.3807 EELEC = -2882648.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 91311.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644241.8387 EKtot = 488501.6855 EPtot = -2132743.5242 BOND = 20671.7209 ANGLE = 54527.5729 DIHED = 76386.9293 1-4 NB = 25231.2667 1-4 EEL = 341141.1958 VDWAALS = 231111.3278 EELEC = -2881813.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 91312.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644244.0137 EKtot = 487779.7118 EPtot = -2132023.7256 BOND = 20533.2263 ANGLE = 54468.2981 DIHED = 76272.9592 1-4 NB = 25283.8921 1-4 EEL = 341168.7725 VDWAALS = 229845.5737 EELEC = -2879596.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 91313.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644244.4429 EKtot = 488306.8029 EPtot = -2132551.2458 BOND = 20549.1220 ANGLE = 54428.5459 DIHED = 76395.6414 1-4 NB = 25246.9318 1-4 EEL = 340996.1574 VDWAALS = 231792.8396 EELEC = -2881960.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 91314.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644237.9963 EKtot = 487430.7115 EPtot = -2131668.7078 BOND = 20604.5692 ANGLE = 54390.0864 DIHED = 76193.2701 1-4 NB = 25367.8355 1-4 EEL = 341443.0295 VDWAALS = 229746.4463 EELEC = -2879413.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 91315.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644242.6556 EKtot = 488034.7975 EPtot = -2132277.4531 BOND = 20420.0843 ANGLE = 54556.5119 DIHED = 76267.5382 1-4 NB = 25226.7846 1-4 EEL = 341091.8586 VDWAALS = 230512.9158 EELEC = -2880353.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 91316.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644240.5561 EKtot = 487710.3939 EPtot = -2131950.9500 BOND = 20428.8550 ANGLE = 54518.3333 DIHED = 76219.4772 1-4 NB = 25240.5938 1-4 EEL = 341215.0013 VDWAALS = 229113.5557 EELEC = -2878686.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 91317.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644245.9497 EKtot = 488203.8700 EPtot = -2132449.8197 BOND = 20366.0796 ANGLE = 54244.6940 DIHED = 76288.4660 1-4 NB = 25186.5445 1-4 EEL = 341381.9156 VDWAALS = 231619.3853 EELEC = -2881536.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 91318.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644249.7513 EKtot = 487957.1253 EPtot = -2132206.8766 BOND = 20625.8128 ANGLE = 54056.8220 DIHED = 76379.5676 1-4 NB = 25249.3633 1-4 EEL = 341349.6624 VDWAALS = 230274.2674 EELEC = -2880142.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 91319.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644243.9009 EKtot = 488482.1596 EPtot = -2132726.0605 BOND = 20526.5992 ANGLE = 54454.7119 DIHED = 76310.4991 1-4 NB = 25371.2626 1-4 EEL = 341293.2754 VDWAALS = 231189.0681 EELEC = -2881871.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 91320.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644244.4699 EKtot = 488083.9923 EPtot = -2132328.4622 BOND = 20677.9952 ANGLE = 54280.0945 DIHED = 76310.8745 1-4 NB = 25252.8995 1-4 EEL = 341153.3217 VDWAALS = 230721.2731 EELEC = -2880724.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 91321.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644237.0714 EKtot = 487700.8660 EPtot = -2131937.9373 BOND = 20597.5634 ANGLE = 54497.5711 DIHED = 76314.7739 1-4 NB = 25222.4611 1-4 EEL = 340905.2727 VDWAALS = 230903.6072 EELEC = -2880379.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 91322.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644241.2464 EKtot = 487998.4005 EPtot = -2132239.6468 BOND = 20537.1652 ANGLE = 54534.3758 DIHED = 76172.3205 1-4 NB = 25226.4979 1-4 EEL = 341071.9453 VDWAALS = 229915.0494 EELEC = -2879697.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 91323.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644245.0704 EKtot = 487284.5085 EPtot = -2131529.5789 BOND = 20296.5724 ANGLE = 54624.6693 DIHED = 76284.4890 1-4 NB = 25261.1610 1-4 EEL = 341031.0876 VDWAALS = 230743.5278 EELEC = -2879771.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 91324.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644242.4099 EKtot = 487849.8696 EPtot = -2132092.2794 BOND = 20343.0266 ANGLE = 54606.8370 DIHED = 76245.3214 1-4 NB = 25218.2139 1-4 EEL = 341348.7945 VDWAALS = 230716.6796 EELEC = -2880571.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 91325.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644244.7945 EKtot = 488147.1872 EPtot = -2132391.9818 BOND = 20348.3029 ANGLE = 54822.3557 DIHED = 76309.6061 1-4 NB = 25214.3029 1-4 EEL = 341398.8251 VDWAALS = 231548.1395 EELEC = -2882033.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 91326.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644237.4505 EKtot = 486908.2220 EPtot = -2131145.6725 BOND = 20514.4844 ANGLE = 54403.5526 DIHED = 76232.4956 1-4 NB = 25319.8081 1-4 EEL = 341292.2324 VDWAALS = 230569.1859 EELEC = -2879477.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 91327.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644241.0516 EKtot = 487335.1919 EPtot = -2131576.2435 BOND = 20534.8199 ANGLE = 54308.7089 DIHED = 76254.5171 1-4 NB = 25339.4747 1-4 EEL = 340954.8274 VDWAALS = 231006.7148 EELEC = -2879975.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 91328.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644242.7203 EKtot = 487053.5741 EPtot = -2131296.2944 BOND = 20365.6526 ANGLE = 54554.1776 DIHED = 76072.6312 1-4 NB = 25377.1631 1-4 EEL = 340929.2415 VDWAALS = 231371.0067 EELEC = -2879966.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 91329.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644236.7251 EKtot = 487860.8633 EPtot = -2132097.5884 BOND = 20584.2803 ANGLE = 54461.9580 DIHED = 76043.3612 1-4 NB = 25207.4631 1-4 EEL = 341186.6885 VDWAALS = 231068.2613 EELEC = -2880649.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 91330.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644237.5123 EKtot = 488042.4725 EPtot = -2132279.9847 BOND = 20438.4003 ANGLE = 54627.8672 DIHED = 76273.5098 1-4 NB = 25320.4148 1-4 EEL = 340998.0124 VDWAALS = 229635.3360 EELEC = -2879573.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 91331.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644237.0757 EKtot = 487966.3929 EPtot = -2132203.4686 BOND = 20590.2473 ANGLE = 54322.8825 DIHED = 76267.2257 1-4 NB = 25180.4170 1-4 EEL = 340975.8932 VDWAALS = 233184.7039 EELEC = -2882724.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 91332.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644240.8291 EKtot = 487836.3414 EPtot = -2132077.1705 BOND = 20196.3934 ANGLE = 54403.5412 DIHED = 76297.4341 1-4 NB = 25341.4591 1-4 EEL = 341179.7078 VDWAALS = 230116.4345 EELEC = -2879612.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 91333.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644240.6097 EKtot = 487696.1333 EPtot = -2131936.7430 BOND = 20513.0526 ANGLE = 54243.9246 DIHED = 76288.0021 1-4 NB = 25235.3207 1-4 EEL = 340880.3047 VDWAALS = 231464.6294 EELEC = -2880561.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 91334.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644239.2683 EKtot = 487407.9365 EPtot = -2131647.2047 BOND = 20574.4845 ANGLE = 54544.5302 DIHED = 76156.7033 1-4 NB = 25336.7369 1-4 EEL = 341345.3455 VDWAALS = 231537.7372 EELEC = -2881142.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 91335.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644248.6573 EKtot = 488018.8533 EPtot = -2132267.5106 BOND = 20396.4903 ANGLE = 54253.5953 DIHED = 76320.1036 1-4 NB = 25168.3381 1-4 EEL = 341106.3444 VDWAALS = 230302.5440 EELEC = -2879814.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 91336.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644238.5059 EKtot = 487058.5364 EPtot = -2131297.0423 BOND = 20484.2643 ANGLE = 54373.1890 DIHED = 76207.5308 1-4 NB = 25291.2552 1-4 EEL = 341199.6635 VDWAALS = 230512.0638 EELEC = -2879365.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 91337.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644243.8854 EKtot = 487807.1165 EPtot = -2132051.0019 BOND = 20337.5626 ANGLE = 54301.9905 DIHED = 76114.0641 1-4 NB = 25194.1434 1-4 EEL = 341128.2073 VDWAALS = 230245.9536 EELEC = -2879372.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 91338.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644241.6351 EKtot = 487989.5456 EPtot = -2132231.1807 BOND = 20416.5200 ANGLE = 54259.9903 DIHED = 76179.4907 1-4 NB = 25227.1495 1-4 EEL = 341250.9952 VDWAALS = 230461.2720 EELEC = -2880026.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 91339.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644235.5422 EKtot = 487210.2819 EPtot = -2131445.8241 BOND = 20515.8697 ANGLE = 54592.4211 DIHED = 76084.2315 1-4 NB = 25220.8957 1-4 EEL = 341251.8345 VDWAALS = 229875.0107 EELEC = -2878986.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 91340.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644239.2040 EKtot = 487173.5680 EPtot = -2131412.7719 BOND = 20566.8157 ANGLE = 54676.8252 DIHED = 76258.8479 1-4 NB = 25267.8989 1-4 EEL = 340974.6460 VDWAALS = 229711.4453 EELEC = -2878869.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 91341.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644237.4644 EKtot = 487563.2687 EPtot = -2131800.7331 BOND = 20406.7560 ANGLE = 54594.7636 DIHED = 76305.0471 1-4 NB = 25334.0836 1-4 EEL = 341207.9113 VDWAALS = 230014.4600 EELEC = -2879663.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 91342.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644240.2068 EKtot = 487630.6507 EPtot = -2131870.8576 BOND = 20440.3139 ANGLE = 54482.0224 DIHED = 76125.4118 1-4 NB = 25261.2122 1-4 EEL = 341282.5738 VDWAALS = 230148.7735 EELEC = -2879611.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 91343.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644236.7506 EKtot = 487144.2580 EPtot = -2131381.0087 BOND = 20634.9569 ANGLE = 54449.5512 DIHED = 76155.4469 1-4 NB = 25269.7364 1-4 EEL = 341376.6440 VDWAALS = 231001.3511 EELEC = -2880268.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 91344.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644237.2598 EKtot = 488706.1577 EPtot = -2132943.4175 BOND = 20523.9497 ANGLE = 54337.3771 DIHED = 76185.2306 1-4 NB = 25223.7793 1-4 EEL = 340844.3111 VDWAALS = 229630.6440 EELEC = -2879688.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 91345.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -1644240.6669 EKtot = 488892.9905 EPtot = -2133133.6574 BOND = 20515.2242 ANGLE = 54573.5197 DIHED = 76183.9257 1-4 NB = 25231.7498 1-4 EEL = 340977.3794 VDWAALS = 231081.7664 EELEC = -2881697.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 91346.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644243.6418 EKtot = 488168.2087 EPtot = -2132411.8504 BOND = 20438.9197 ANGLE = 54574.3583 DIHED = 76162.2168 1-4 NB = 25283.7359 1-4 EEL = 341310.1195 VDWAALS = 230993.8191 EELEC = -2881175.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 91347.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644242.0444 EKtot = 487902.2814 EPtot = -2132144.3257 BOND = 20452.9988 ANGLE = 54522.6940 DIHED = 76126.5204 1-4 NB = 25315.9512 1-4 EEL = 341269.2925 VDWAALS = 230187.7537 EELEC = -2880019.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 91348.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644241.4355 EKtot = 487773.7446 EPtot = -2132015.1801 BOND = 20560.6732 ANGLE = 54114.1422 DIHED = 76216.2121 1-4 NB = 25377.8274 1-4 EEL = 341498.9033 VDWAALS = 230564.4938 EELEC = -2880347.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 91349.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644238.6861 EKtot = 487387.4014 EPtot = -2131626.0875 BOND = 20540.1699 ANGLE = 54487.9665 DIHED = 76048.3196 1-4 NB = 25288.0194 1-4 EEL = 341164.3214 VDWAALS = 230188.1724 EELEC = -2879343.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 91350.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644242.5635 EKtot = 487049.8136 EPtot = -2131292.3771 BOND = 20367.2382 ANGLE = 54498.1916 DIHED = 76205.8881 1-4 NB = 25340.9436 1-4 EEL = 341110.3787 VDWAALS = 230977.4373 EELEC = -2879792.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 91351.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644244.5522 EKtot = 487955.3094 EPtot = -2132199.8616 BOND = 20428.8822 ANGLE = 54293.3774 DIHED = 76198.8493 1-4 NB = 25243.6498 1-4 EEL = 341061.3798 VDWAALS = 232092.2552 EELEC = -2881518.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 91352.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644242.3752 EKtot = 487624.0583 EPtot = -2131866.4335 BOND = 20303.8563 ANGLE = 54243.0027 DIHED = 76169.3701 1-4 NB = 25385.4711 1-4 EEL = 341422.4928 VDWAALS = 232218.2284 EELEC = -2881608.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 91353.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644238.9956 EKtot = 487810.1078 EPtot = -2132049.1034 BOND = 20297.6018 ANGLE = 54194.4376 DIHED = 76284.8250 1-4 NB = 25358.9547 1-4 EEL = 341352.0021 VDWAALS = 232118.9150 EELEC = -2881655.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 91354.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644243.8665 EKtot = 487928.1118 EPtot = -2132171.9783 BOND = 20603.6075 ANGLE = 54308.3268 DIHED = 76130.4531 1-4 NB = 25292.1682 1-4 EEL = 340949.3918 VDWAALS = 231309.9097 EELEC = -2880765.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 91355.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644237.9843 EKtot = 487224.3963 EPtot = -2131462.3806 BOND = 20487.4710 ANGLE = 54430.2961 DIHED = 76134.4846 1-4 NB = 25286.7846 1-4 EEL = 341076.5144 VDWAALS = 230192.5231 EELEC = -2879070.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 91356.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644242.3681 EKtot = 487677.7725 EPtot = -2131920.1406 BOND = 20643.7683 ANGLE = 54483.9641 DIHED = 76195.9509 1-4 NB = 25153.8375 1-4 EEL = 341128.9061 VDWAALS = 230900.5950 EELEC = -2880427.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 91357.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644245.9552 EKtot = 487654.9723 EPtot = -2131900.9275 BOND = 20558.9699 ANGLE = 54370.3944 DIHED = 76244.7192 1-4 NB = 25287.4067 1-4 EEL = 341221.6646 VDWAALS = 231398.2398 EELEC = -2880982.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 91358.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644240.0772 EKtot = 487893.0459 EPtot = -2132133.1231 BOND = 20694.4933 ANGLE = 54663.7991 DIHED = 76196.3555 1-4 NB = 25206.7517 1-4 EEL = 341070.0042 VDWAALS = 230561.1066 EELEC = -2880525.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 91359.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644242.7873 EKtot = 488120.0209 EPtot = -2132362.8082 BOND = 20533.3637 ANGLE = 54445.4113 DIHED = 76595.5232 1-4 NB = 25212.0205 1-4 EEL = 341223.9102 VDWAALS = 232565.9729 EELEC = -2882939.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 91360.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644237.9828 EKtot = 487670.6846 EPtot = -2131908.6674 BOND = 20529.5450 ANGLE = 54602.2935 DIHED = 76211.6736 1-4 NB = 25188.9009 1-4 EEL = 341081.6004 VDWAALS = 232082.4030 EELEC = -2881605.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 91361.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644244.2088 EKtot = 487500.6103 EPtot = -2131744.8192 BOND = 20373.9509 ANGLE = 54358.5158 DIHED = 76258.5253 1-4 NB = 25375.7752 1-4 EEL = 341281.0190 VDWAALS = 230105.1436 EELEC = -2879497.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 91362.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644235.3365 EKtot = 487098.8304 EPtot = -2131334.1669 BOND = 20588.7074 ANGLE = 54786.2534 DIHED = 76378.4261 1-4 NB = 25152.2237 1-4 EEL = 341015.7318 VDWAALS = 230388.0430 EELEC = -2879643.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 91363.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644241.4737 EKtot = 488248.6006 EPtot = -2132490.0742 BOND = 20536.5468 ANGLE = 54427.8453 DIHED = 76368.9508 1-4 NB = 25279.6911 1-4 EEL = 341226.7397 VDWAALS = 231135.1303 EELEC = -2881464.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 91364.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644237.6654 EKtot = 487607.5100 EPtot = -2131845.1754 BOND = 20487.6672 ANGLE = 54478.0271 DIHED = 76232.5465 1-4 NB = 25218.8963 1-4 EEL = 341114.2653 VDWAALS = 230850.5971 EELEC = -2880227.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 91365.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644244.9325 EKtot = 488050.6433 EPtot = -2132295.5759 BOND = 20542.3614 ANGLE = 54357.3600 DIHED = 76128.8638 1-4 NB = 25167.7462 1-4 EEL = 340751.7927 VDWAALS = 229572.4718 EELEC = -2878816.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 91366.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644236.3209 EKtot = 487954.8689 EPtot = -2132191.1898 BOND = 20543.8710 ANGLE = 54610.2834 DIHED = 76284.8165 1-4 NB = 25236.8492 1-4 EEL = 341177.0736 VDWAALS = 230929.2067 EELEC = -2880973.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 91367.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644241.2322 EKtot = 487663.5469 EPtot = -2131904.7791 BOND = 20626.8344 ANGLE = 54562.5723 DIHED = 76374.2636 1-4 NB = 25203.0418 1-4 EEL = 341076.2634 VDWAALS = 230527.8113 EELEC = -2880275.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 91368.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644244.4572 EKtot = 487672.2755 EPtot = -2131916.7326 BOND = 20547.2619 ANGLE = 54481.6400 DIHED = 76154.8382 1-4 NB = 25150.1666 1-4 EEL = 340820.0577 VDWAALS = 230659.9938 EELEC = -2879730.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 91369.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644243.0920 EKtot = 487828.0092 EPtot = -2132071.1012 BOND = 20667.4621 ANGLE = 54664.0868 DIHED = 76395.2028 1-4 NB = 25249.5773 1-4 EEL = 340857.6727 VDWAALS = 231277.3255 EELEC = -2881182.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 91370.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644242.3991 EKtot = 488242.7460 EPtot = -2132485.1451 BOND = 20462.1737 ANGLE = 54466.7681 DIHED = 76048.2597 1-4 NB = 25305.2110 1-4 EEL = 340923.1561 VDWAALS = 231140.4559 EELEC = -2880831.1696 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) = 91371.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644243.0685 EKtot = 488291.2739 EPtot = -2132534.3424 BOND = 20383.1423 ANGLE = 54627.9763 DIHED = 76120.7365 1-4 NB = 25211.8277 1-4 EEL = 341001.3447 VDWAALS = 229968.3498 EELEC = -2879847.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 91372.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644241.5810 EKtot = 487637.7816 EPtot = -2131879.3626 BOND = 20249.4379 ANGLE = 54516.7626 DIHED = 76209.7173 1-4 NB = 25361.3964 1-4 EEL = 341353.8016 VDWAALS = 230062.7380 EELEC = -2879633.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 91373.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644234.9019 EKtot = 487524.0486 EPtot = -2131758.9505 BOND = 20491.0479 ANGLE = 54447.4300 DIHED = 76287.2957 1-4 NB = 25302.0601 1-4 EEL = 341292.4265 VDWAALS = 231711.7232 EELEC = -2881290.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 91374.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644238.7201 EKtot = 487368.3545 EPtot = -2131607.0746 BOND = 20586.3194 ANGLE = 54752.5728 DIHED = 76221.1083 1-4 NB = 25146.0761 1-4 EEL = 341010.4929 VDWAALS = 230187.0625 EELEC = -2879510.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 91375.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644242.2017 EKtot = 487240.0913 EPtot = -2131482.2930 BOND = 20351.4273 ANGLE = 54447.7696 DIHED = 76104.8415 1-4 NB = 25347.5277 1-4 EEL = 341180.8441 VDWAALS = 230999.5113 EELEC = -2879914.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 91376.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644244.0785 EKtot = 487471.0656 EPtot = -2131715.1441 BOND = 20451.5490 ANGLE = 54563.8331 DIHED = 76215.7088 1-4 NB = 25159.4160 1-4 EEL = 340803.9059 VDWAALS = 229167.7534 EELEC = -2878077.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 91377.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644244.2796 EKtot = 487654.1579 EPtot = -2131898.4374 BOND = 20591.9725 ANGLE = 54425.8723 DIHED = 76277.8253 1-4 NB = 25249.3907 1-4 EEL = 340817.1510 VDWAALS = 230817.9926 EELEC = -2880078.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 91378.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644244.7558 EKtot = 488122.6725 EPtot = -2132367.4283 BOND = 20395.5354 ANGLE = 54246.0390 DIHED = 76345.3780 1-4 NB = 25355.9231 1-4 EEL = 341113.4304 VDWAALS = 229715.7430 EELEC = -2879539.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 91379.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644242.0257 EKtot = 487569.4495 EPtot = -2131811.4752 BOND = 20434.9811 ANGLE = 54600.3480 DIHED = 76264.2008 1-4 NB = 25187.1299 1-4 EEL = 341064.8368 VDWAALS = 231243.1656 EELEC = -2880606.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 91380.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644241.9110 EKtot = 487443.3576 EPtot = -2131685.2686 BOND = 20469.5302 ANGLE = 54621.8544 DIHED = 76262.3784 1-4 NB = 25275.3651 1-4 EEL = 341338.0459 VDWAALS = 230060.6045 EELEC = -2879713.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 91381.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644240.8478 EKtot = 487524.8047 EPtot = -2131765.6525 BOND = 20659.6085 ANGLE = 54096.4189 DIHED = 76380.1435 1-4 NB = 25291.8732 1-4 EEL = 341072.5671 VDWAALS = 230784.9621 EELEC = -2880051.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 91382.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644238.7230 EKtot = 488169.3589 EPtot = -2132408.0820 BOND = 20539.7561 ANGLE = 54251.0938 DIHED = 76295.0781 1-4 NB = 25336.4662 1-4 EEL = 341189.2593 VDWAALS = 230654.8040 EELEC = -2880674.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 91383.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644238.9381 EKtot = 487685.4914 EPtot = -2131924.4295 BOND = 20483.3068 ANGLE = 54315.6506 DIHED = 76410.6285 1-4 NB = 25253.7130 1-4 EEL = 340893.6111 VDWAALS = 231648.1811 EELEC = -2880929.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 91384.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644241.8049 EKtot = 487381.7150 EPtot = -2131623.5199 BOND = 20534.8853 ANGLE = 54535.3153 DIHED = 76196.2964 1-4 NB = 25090.8703 1-4 EEL = 340797.2372 VDWAALS = 230403.9792 EELEC = -2879182.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 91385.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644247.1580 EKtot = 488647.1773 EPtot = -2132894.3353 BOND = 20450.6783 ANGLE = 54454.3492 DIHED = 76224.3143 1-4 NB = 25319.8034 1-4 EEL = 341226.2957 VDWAALS = 232390.7824 EELEC = -2882960.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 91386.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644244.2507 EKtot = 488749.1120 EPtot = -2132993.3627 BOND = 20270.2692 ANGLE = 54577.0257 DIHED = 76185.4657 1-4 NB = 25232.0558 1-4 EEL = 341136.0587 VDWAALS = 230943.4078 EELEC = -2881337.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 91387.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644240.9203 EKtot = 487315.2505 EPtot = -2131556.1708 BOND = 20425.8053 ANGLE = 54389.5308 DIHED = 76241.4866 1-4 NB = 25289.5192 1-4 EEL = 341051.9317 VDWAALS = 230791.2341 EELEC = -2879745.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 91388.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644243.3842 EKtot = 487654.1088 EPtot = -2131897.4930 BOND = 20448.1026 ANGLE = 54280.6549 DIHED = 76172.4764 1-4 NB = 25380.1166 1-4 EEL = 341351.8215 VDWAALS = 231373.6832 EELEC = -2880904.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 91389.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644246.1443 EKtot = 487588.9437 EPtot = -2131835.0879 BOND = 20254.0382 ANGLE = 54198.3329 DIHED = 76322.7164 1-4 NB = 25341.1683 1-4 EEL = 341125.8626 VDWAALS = 231205.4763 EELEC = -2880282.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 91390.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644238.5696 EKtot = 487531.2869 EPtot = -2131769.8565 BOND = 20538.7818 ANGLE = 54261.5535 DIHED = 76213.1340 1-4 NB = 25300.8480 1-4 EEL = 341235.6480 VDWAALS = 230068.7388 EELEC = -2879388.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 91391.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644240.2824 EKtot = 487269.2664 EPtot = -2131509.5488 BOND = 20656.1982 ANGLE = 54288.0235 DIHED = 76178.0319 1-4 NB = 25333.8510 1-4 EEL = 340847.2981 VDWAALS = 231962.2993 EELEC = -2880775.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 91392.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644243.3655 EKtot = 488125.2637 EPtot = -2132368.6292 BOND = 20291.9012 ANGLE = 54355.8988 DIHED = 76256.8255 1-4 NB = 25260.5412 1-4 EEL = 341113.5981 VDWAALS = 231118.0661 EELEC = -2880765.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 91393.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644243.1210 EKtot = 488643.3532 EPtot = -2132886.4742 BOND = 20452.6882 ANGLE = 53990.0378 DIHED = 76201.0860 1-4 NB = 25261.2615 1-4 EEL = 341063.9507 VDWAALS = 231958.9536 EELEC = -2881814.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 91394.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644235.0363 EKtot = 487357.4535 EPtot = -2131592.4899 BOND = 20687.1599 ANGLE = 54042.9124 DIHED = 76200.4693 1-4 NB = 25193.1231 1-4 EEL = 341177.4157 VDWAALS = 230332.5839 EELEC = -2879226.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 91395.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644237.3156 EKtot = 487888.8990 EPtot = -2132126.2146 BOND = 20490.3930 ANGLE = 54320.5468 DIHED = 76207.5666 1-4 NB = 25343.6723 1-4 EEL = 341072.2895 VDWAALS = 230686.7143 EELEC = -2880247.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 91396.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644245.0164 EKtot = 488403.2001 EPtot = -2132648.2164 BOND = 20447.8348 ANGLE = 54273.5557 DIHED = 76315.9565 1-4 NB = 25241.6161 1-4 EEL = 341099.8101 VDWAALS = 231379.8111 EELEC = -2881406.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 91397.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644242.3860 EKtot = 487782.9482 EPtot = -2132025.3342 BOND = 20337.4532 ANGLE = 54013.6511 DIHED = 76289.9127 1-4 NB = 25291.4087 1-4 EEL = 341055.6249 VDWAALS = 230632.7238 EELEC = -2879646.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 91398.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644243.3809 EKtot = 487665.9474 EPtot = -2131909.3283 BOND = 20593.2883 ANGLE = 54359.5168 DIHED = 76251.4310 1-4 NB = 25233.2755 1-4 EEL = 340972.9575 VDWAALS = 230193.5554 EELEC = -2879513.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 91399.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644243.7504 EKtot = 487779.0301 EPtot = -2132022.7805 BOND = 20649.2504 ANGLE = 54300.0348 DIHED = 76389.6217 1-4 NB = 25344.3281 1-4 EEL = 341234.9568 VDWAALS = 230002.9621 EELEC = -2879943.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 91400.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644239.7502 EKtot = 487428.5771 EPtot = -2131668.3272 BOND = 20458.9742 ANGLE = 54544.5218 DIHED = 76349.0427 1-4 NB = 25106.7053 1-4 EEL = 341038.6714 VDWAALS = 230172.3228 EELEC = -2879338.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 91400.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644244.3903 EKtot = 487818.7758 EPtot = -2132063.1660 BOND = 20473.8360 ANGLE = 54351.9723 DIHED = 76207.2727 1-4 NB = 25270.4646 1-4 EEL = 341155.6866 VDWAALS = 230717.2618 EELEC = -2880239.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 91400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.3024 EKtot = 445.8217 EPtot = 447.3587 BOND = 114.4123 ANGLE = 185.0842 DIHED = 94.7788 1-4 NB = 72.1496 1-4 EEL = 175.2724 VDWAALS = 733.7219 EELEC = 890.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.7397 Ewald error estimate: 0.1861E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11440.15 25.31 | Nonbond 31683.59 70.11 | Bond 11.85 0.03 | Angle 95.58 0.21 | Dihedral 382.49 0.85 | Shake 791.11 1.75 | RunMD 786.58 1.74 | Other 0.65 0.00 | ------------------------------ | Total 45191.99 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.97 9.20 | Build List 1407.26 3.11 | --------------------------------- | Total 5564.23 12.31 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16433.33 36.36 | Exclude Masked 447.05 0.99 | Other 1502.20 3.32 | --------------------------------- | Total 18382.58 40.68 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.89 1.15 | Grid Charges 544.27 1.20 | Scalar Sum 1977.03 4.37 | Gradient Sum 812.20 1.80 | FFT 3658.18 8.09 | --------------------------------- | Total 7512.57 16.62 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.83 0.46 | Image Reassign 14.23 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 223.83 0.50 | Master Setup CPU time: 5.92 seconds | Master NonSetup CPU time: 47120.80 seconds | Master Total CPU time: 47126.71 seconds 13.09 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47218 seconds | Master Total wall time: 47224 seconds 13.12 hours