------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/23/2009 at 22:29:39 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod70.out | INPCRD: 116_1XCK_apo_temp350_prod69.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod70.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod70.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 = 85600.000 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) = 85601.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526599.7134 EKtot = 532884.1624 EPtot = -2059483.8758 BOND = 21889.4461 ANGLE = 58716.8822 DIHED = 77097.8804 1-4 NB = 25660.4759 1-4 EEL = 341149.9799 VDWAALS = 216252.4795 EELEC = -2800251.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 85602.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526598.7041 EKtot = 533068.8046 EPtot = -2059667.5086 BOND = 22112.6497 ANGLE = 58711.5095 DIHED = 77291.8669 1-4 NB = 25548.0802 1-4 EEL = 341311.7233 VDWAALS = 217563.7694 EELEC = -2802207.1076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 85603.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526605.2934 EKtot = 532479.6766 EPtot = -2059084.9701 BOND = 21960.9402 ANGLE = 58491.2127 DIHED = 77372.9232 1-4 NB = 25764.9589 1-4 EEL = 341329.3940 VDWAALS = 218251.1994 EELEC = -2802255.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 85604.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526600.0301 EKtot = 532776.3511 EPtot = -2059376.3813 BOND = 21914.3257 ANGLE = 58811.4148 DIHED = 77298.3524 1-4 NB = 25760.9529 1-4 EEL = 341229.0996 VDWAALS = 216825.2970 EELEC = -2801215.8235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 85605.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526596.4704 EKtot = 533211.4495 EPtot = -2059807.9199 BOND = 21938.3786 ANGLE = 58747.1800 DIHED = 77194.2950 1-4 NB = 25621.1369 1-4 EEL = 340943.3207 VDWAALS = 218004.4098 EELEC = -2802256.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 85606.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1526605.6564 EKtot = 534302.0704 EPtot = -2060907.7269 BOND = 22007.5087 ANGLE = 58419.5775 DIHED = 77242.1237 1-4 NB = 25666.2854 1-4 EEL = 341316.6398 VDWAALS = 217000.1405 EELEC = -2802560.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 85607.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526598.9912 EKtot = 533396.3789 EPtot = -2059995.3702 BOND = 22279.8737 ANGLE = 58707.5388 DIHED = 77422.1643 1-4 NB = 25607.5049 1-4 EEL = 341005.5140 VDWAALS = 216512.8446 EELEC = -2801530.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 85608.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526598.6964 EKtot = 532643.8271 EPtot = -2059242.5235 BOND = 22204.7411 ANGLE = 58773.2676 DIHED = 77458.7506 1-4 NB = 25557.8408 1-4 EEL = 340827.1636 VDWAALS = 218048.6094 EELEC = -2802112.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 85609.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526603.9974 EKtot = 533068.4844 EPtot = -2059672.4818 BOND = 22159.1693 ANGLE = 58615.8437 DIHED = 77297.0608 1-4 NB = 25643.4943 1-4 EEL = 341029.6861 VDWAALS = 216558.9842 EELEC = -2800976.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 85610.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526606.0882 EKtot = 533408.7759 EPtot = -2060014.8642 BOND = 22092.1954 ANGLE = 58844.6680 DIHED = 77548.6252 1-4 NB = 25681.0257 1-4 EEL = 341231.4374 VDWAALS = 217453.0288 EELEC = -2802865.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 85611.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526601.2973 EKtot = 533683.9480 EPtot = -2060285.2453 BOND = 22200.5516 ANGLE = 58379.9414 DIHED = 77545.6816 1-4 NB = 25617.4279 1-4 EEL = 341002.6215 VDWAALS = 218146.7237 EELEC = -2803178.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 85612.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526605.3684 EKtot = 533087.5438 EPtot = -2059692.9123 BOND = 21990.8114 ANGLE = 58642.3108 DIHED = 77217.4399 1-4 NB = 25733.2768 1-4 EEL = 341088.2090 VDWAALS = 217558.8034 EELEC = -2801923.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 85613.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526600.8366 EKtot = 533322.3201 EPtot = -2059923.1567 BOND = 22101.7661 ANGLE = 58576.2289 DIHED = 77408.5394 1-4 NB = 25544.0204 1-4 EEL = 340990.7209 VDWAALS = 217868.5206 EELEC = -2802412.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 85614.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526597.0723 EKtot = 533513.2665 EPtot = -2060110.3388 BOND = 22156.6624 ANGLE = 58609.3858 DIHED = 77469.4375 1-4 NB = 25723.9228 1-4 EEL = 341150.7976 VDWAALS = 216874.8170 EELEC = -2802095.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 85615.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526606.5396 EKtot = 533286.3318 EPtot = -2059892.8713 BOND = 22233.0145 ANGLE = 58493.4772 DIHED = 77173.0420 1-4 NB = 25640.5941 1-4 EEL = 340962.7799 VDWAALS = 216945.0596 EELEC = -2801340.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 85616.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526600.6104 EKtot = 533740.7748 EPtot = -2060341.3853 BOND = 22063.5101 ANGLE = 58765.6634 DIHED = 77328.8778 1-4 NB = 25573.7961 1-4 EEL = 340958.0888 VDWAALS = 217583.1790 EELEC = -2802614.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 85617.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526598.2381 EKtot = 532819.7168 EPtot = -2059417.9549 BOND = 22004.6043 ANGLE = 59089.2498 DIHED = 77266.0871 1-4 NB = 25710.8454 1-4 EEL = 341277.4020 VDWAALS = 217029.2512 EELEC = -2801795.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 85618.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526599.4596 EKtot = 532521.3299 EPtot = -2059120.7895 BOND = 21858.4423 ANGLE = 58806.9102 DIHED = 77451.2054 1-4 NB = 25792.5694 1-4 EEL = 341157.8373 VDWAALS = 217532.9708 EELEC = -2801720.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 85619.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526601.9027 EKtot = 532626.3362 EPtot = -2059228.2389 BOND = 22166.2522 ANGLE = 58644.9985 DIHED = 77285.7780 1-4 NB = 25693.1874 1-4 EEL = 341392.5300 VDWAALS = 216184.0914 EELEC = -2800595.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 85620.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526597.2747 EKtot = 532805.7828 EPtot = -2059403.0575 BOND = 22082.3887 ANGLE = 58739.2154 DIHED = 77425.2256 1-4 NB = 25695.2461 1-4 EEL = 340972.8457 VDWAALS = 217308.4597 EELEC = -2801626.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 85621.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526604.0331 EKtot = 532854.8958 EPtot = -2059458.9290 BOND = 21965.5140 ANGLE = 58749.2417 DIHED = 77473.9015 1-4 NB = 25501.3972 1-4 EEL = 340934.6798 VDWAALS = 217364.2585 EELEC = -2801447.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 85622.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526603.1478 EKtot = 533604.6204 EPtot = -2060207.7682 BOND = 22109.8601 ANGLE = 58521.1353 DIHED = 77229.6221 1-4 NB = 25639.2687 1-4 EEL = 341179.6789 VDWAALS = 216127.0807 EELEC = -2801014.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 85623.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526603.3268 EKtot = 532718.0075 EPtot = -2059321.3344 BOND = 21939.6297 ANGLE = 58843.0921 DIHED = 77417.9183 1-4 NB = 25584.1425 1-4 EEL = 341099.8535 VDWAALS = 216841.1678 EELEC = -2801047.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 85624.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526595.4319 EKtot = 533312.1226 EPtot = -2059907.5544 BOND = 22199.6484 ANGLE = 58956.3850 DIHED = 77439.3984 1-4 NB = 25717.2838 1-4 EEL = 341295.9430 VDWAALS = 217966.4377 EELEC = -2803482.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 85625.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526603.4120 EKtot = 532463.8202 EPtot = -2059067.2322 BOND = 22153.3960 ANGLE = 58876.0216 DIHED = 77556.6157 1-4 NB = 25616.4478 1-4 EEL = 340590.7437 VDWAALS = 216897.4574 EELEC = -2800757.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 85626.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526594.7811 EKtot = 532311.0028 EPtot = -2058905.7840 BOND = 22234.8360 ANGLE = 59039.0818 DIHED = 77269.3477 1-4 NB = 25559.5100 1-4 EEL = 341056.2973 VDWAALS = 217868.6133 EELEC = -2801933.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 85627.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526601.7179 EKtot = 532893.4655 EPtot = -2059495.1834 BOND = 22138.3362 ANGLE = 59031.1104 DIHED = 77288.1593 1-4 NB = 25661.7512 1-4 EEL = 341332.1159 VDWAALS = 216606.8098 EELEC = -2801553.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 85628.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526601.3826 EKtot = 533332.0774 EPtot = -2059933.4600 BOND = 21998.4095 ANGLE = 59109.0891 DIHED = 77405.3384 1-4 NB = 25471.4568 1-4 EEL = 340648.5695 VDWAALS = 217433.8138 EELEC = -2802000.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 85629.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526603.0508 EKtot = 533596.5342 EPtot = -2060199.5851 BOND = 22275.8002 ANGLE = 58374.0338 DIHED = 77331.0174 1-4 NB = 25679.4424 1-4 EEL = 341066.3277 VDWAALS = 217236.1967 EELEC = -2802162.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 85630.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526606.4393 EKtot = 533369.9915 EPtot = -2059976.4308 BOND = 22109.9317 ANGLE = 58601.0853 DIHED = 77399.5783 1-4 NB = 25668.3647 1-4 EEL = 341242.0023 VDWAALS = 217840.4065 EELEC = -2802837.7997 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) = 85631.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526600.4364 EKtot = 532204.0826 EPtot = -2058804.5189 BOND = 22057.6163 ANGLE = 58643.0285 DIHED = 77339.3008 1-4 NB = 25812.3381 1-4 EEL = 341137.6199 VDWAALS = 217257.6682 EELEC = -2801052.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 85632.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526602.9684 EKtot = 533012.2584 EPtot = -2059615.2268 BOND = 22065.8503 ANGLE = 58538.3827 DIHED = 77526.8194 1-4 NB = 25707.4196 1-4 EEL = 341212.7226 VDWAALS = 217922.6724 EELEC = -2802589.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 85633.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526605.1416 EKtot = 533090.7297 EPtot = -2059695.8714 BOND = 22145.1380 ANGLE = 58499.8781 DIHED = 77395.2137 1-4 NB = 25679.5419 1-4 EEL = 340714.0648 VDWAALS = 215908.2856 EELEC = -2800037.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 85634.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526598.6205 EKtot = 532743.3055 EPtot = -2059341.9260 BOND = 22056.1699 ANGLE = 58688.4701 DIHED = 77437.6021 1-4 NB = 25687.5650 1-4 EEL = 340764.1345 VDWAALS = 215951.8568 EELEC = -2799927.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 85635.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526599.1955 EKtot = 532915.5882 EPtot = -2059514.7837 BOND = 22056.6649 ANGLE = 58637.9680 DIHED = 77247.3767 1-4 NB = 25738.7588 1-4 EEL = 340922.7236 VDWAALS = 216438.7955 EELEC = -2800557.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 85636.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526600.5523 EKtot = 533622.8829 EPtot = -2060223.4352 BOND = 22196.8542 ANGLE = 58420.3695 DIHED = 77292.9505 1-4 NB = 25753.8062 1-4 EEL = 341064.6627 VDWAALS = 218257.8378 EELEC = -2803209.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 85637.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526599.5811 EKtot = 533474.7830 EPtot = -2060074.3641 BOND = 21975.0887 ANGLE = 58345.6391 DIHED = 77436.9628 1-4 NB = 25616.9074 1-4 EEL = 341381.4341 VDWAALS = 218075.3008 EELEC = -2802905.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 85638.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526597.9270 EKtot = 532866.1034 EPtot = -2059464.0304 BOND = 22206.3292 ANGLE = 58610.6665 DIHED = 77392.9337 1-4 NB = 25686.3402 1-4 EEL = 340741.0454 VDWAALS = 218002.2002 EELEC = -2802103.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 85639.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526602.0385 EKtot = 532444.6414 EPtot = -2059046.6799 BOND = 22098.5498 ANGLE = 58571.6624 DIHED = 77396.1588 1-4 NB = 25501.9630 1-4 EEL = 340858.0148 VDWAALS = 217155.5402 EELEC = -2800628.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 85640.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526593.9310 EKtot = 533306.9926 EPtot = -2059900.9236 BOND = 22167.6462 ANGLE = 58407.5482 DIHED = 77399.5312 1-4 NB = 25614.5468 1-4 EEL = 341102.3081 VDWAALS = 216533.9992 EELEC = -2801126.5033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 85641.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526594.1154 EKtot = 532854.6710 EPtot = -2059448.7863 BOND = 21896.1455 ANGLE = 58533.9715 DIHED = 77388.5729 1-4 NB = 25545.4909 1-4 EEL = 340939.6486 VDWAALS = 217225.8569 EELEC = -2800978.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 85642.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526597.0467 EKtot = 532706.4698 EPtot = -2059303.5165 BOND = 22083.0809 ANGLE = 58706.0904 DIHED = 77434.6000 1-4 NB = 25704.0313 1-4 EEL = 340918.0931 VDWAALS = 217762.4169 EELEC = -2801911.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 85643.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526600.9075 EKtot = 533298.6132 EPtot = -2059899.5207 BOND = 22059.4105 ANGLE = 58388.8297 DIHED = 77340.8736 1-4 NB = 25552.7635 1-4 EEL = 340751.6125 VDWAALS = 216875.5328 EELEC = -2800868.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 85644.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526593.8334 EKtot = 532255.4853 EPtot = -2058849.3187 BOND = 21932.1149 ANGLE = 58560.4966 DIHED = 77408.6511 1-4 NB = 25719.5576 1-4 EEL = 341118.2842 VDWAALS = 216765.8944 EELEC = -2800354.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 85645.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526599.5038 EKtot = 533544.8179 EPtot = -2060144.3217 BOND = 21883.5989 ANGLE = 58685.5712 DIHED = 77478.0420 1-4 NB = 25586.8316 1-4 EEL = 341194.5263 VDWAALS = 217195.8772 EELEC = -2802168.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 85646.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1526595.6799 EKtot = 534288.9129 EPtot = -2060884.5928 BOND = 21912.0673 ANGLE = 58430.8243 DIHED = 77389.1444 1-4 NB = 25645.5559 1-4 EEL = 341528.3217 VDWAALS = 217424.3120 EELEC = -2803214.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 85647.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526597.2740 EKtot = 532998.0769 EPtot = -2059595.3509 BOND = 22043.4535 ANGLE = 58502.7350 DIHED = 77295.0939 1-4 NB = 25552.5582 1-4 EEL = 340787.8035 VDWAALS = 216646.6222 EELEC = -2800423.6171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 85648.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526596.5758 EKtot = 532821.8429 EPtot = -2059418.4187 BOND = 22034.2149 ANGLE = 58536.5863 DIHED = 77401.8001 1-4 NB = 25714.3237 1-4 EEL = 341068.2647 VDWAALS = 217624.8831 EELEC = -2801798.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 85649.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526599.9091 EKtot = 532456.3542 EPtot = -2059056.2633 BOND = 22147.1539 ANGLE = 58522.5230 DIHED = 77294.0082 1-4 NB = 25621.1426 1-4 EEL = 341111.8290 VDWAALS = 216850.4923 EELEC = -2800603.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 85650.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526600.9680 EKtot = 533227.4598 EPtot = -2059828.4278 BOND = 22046.7090 ANGLE = 58382.8109 DIHED = 77173.0924 1-4 NB = 25674.7557 1-4 EEL = 341173.2426 VDWAALS = 217155.7726 EELEC = -2801434.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 85651.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526593.1496 EKtot = 532481.2856 EPtot = -2059074.4353 BOND = 22120.9216 ANGLE = 58266.6922 DIHED = 77271.5417 1-4 NB = 25578.1064 1-4 EEL = 341112.8848 VDWAALS = 217759.6624 EELEC = -2801184.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 85652.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526595.0966 EKtot = 532831.3042 EPtot = -2059426.4009 BOND = 21995.3993 ANGLE = 58480.0965 DIHED = 77240.3650 1-4 NB = 25714.0406 1-4 EEL = 341233.1888 VDWAALS = 216368.8477 EELEC = -2800458.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 85653.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526600.2774 EKtot = 533773.3990 EPtot = -2060373.6764 BOND = 21908.2115 ANGLE = 58389.4640 DIHED = 77330.2243 1-4 NB = 25722.9819 1-4 EEL = 340851.1838 VDWAALS = 216942.0413 EELEC = -2801517.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 85654.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526596.3269 EKtot = 533140.7026 EPtot = -2059737.0296 BOND = 22175.2260 ANGLE = 58490.2075 DIHED = 77266.4688 1-4 NB = 25559.2354 1-4 EEL = 341152.7540 VDWAALS = 218985.6266 EELEC = -2803366.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 85655.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526599.2582 EKtot = 533315.8363 EPtot = -2059915.0946 BOND = 22089.7031 ANGLE = 58591.1999 DIHED = 77303.2311 1-4 NB = 25633.5777 1-4 EEL = 341093.6297 VDWAALS = 218264.2779 EELEC = -2802890.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 85656.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526596.2989 EKtot = 532724.9897 EPtot = -2059321.2886 BOND = 22126.3469 ANGLE = 58287.7651 DIHED = 77453.5044 1-4 NB = 25563.9477 1-4 EEL = 340951.8705 VDWAALS = 217861.9497 EELEC = -2801566.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 85657.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526592.1419 EKtot = 532468.5351 EPtot = -2059060.6770 BOND = 22208.0192 ANGLE = 58586.6648 DIHED = 77437.3216 1-4 NB = 25681.5817 1-4 EEL = 340938.9750 VDWAALS = 216149.3757 EELEC = -2800062.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 85658.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526598.5573 EKtot = 532745.6729 EPtot = -2059344.2302 BOND = 21815.3201 ANGLE = 58476.2079 DIHED = 77339.5973 1-4 NB = 25746.2108 1-4 EEL = 341150.5521 VDWAALS = 217041.7616 EELEC = -2800913.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 85659.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526594.8723 EKtot = 533649.3345 EPtot = -2060244.2068 BOND = 22067.8058 ANGLE = 58384.2343 DIHED = 77253.6349 1-4 NB = 25677.8053 1-4 EEL = 340892.2937 VDWAALS = 218455.2752 EELEC = -2802975.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 85660.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526596.9127 EKtot = 533331.4806 EPtot = -2059928.3933 BOND = 21947.6933 ANGLE = 58588.9848 DIHED = 77429.3074 1-4 NB = 25669.6816 1-4 EEL = 341049.6579 VDWAALS = 217184.1428 EELEC = -2801797.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 85661.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526594.3460 EKtot = 533074.8261 EPtot = -2059669.1722 BOND = 22083.8761 ANGLE = 58522.0144 DIHED = 77449.8102 1-4 NB = 25623.6826 1-4 EEL = 341108.2762 VDWAALS = 216567.5153 EELEC = -2801024.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 85662.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526598.6644 EKtot = 532551.5110 EPtot = -2059150.1754 BOND = 22150.9920 ANGLE = 58386.3835 DIHED = 77486.9793 1-4 NB = 25669.5944 1-4 EEL = 341025.9699 VDWAALS = 216974.6481 EELEC = -2800844.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 85663.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526595.0312 EKtot = 533542.7387 EPtot = -2060137.7699 BOND = 22151.2565 ANGLE = 58570.3273 DIHED = 77457.6928 1-4 NB = 25634.0359 1-4 EEL = 340957.1401 VDWAALS = 216857.5950 EELEC = -2801765.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 85664.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526599.8364 EKtot = 533898.3335 EPtot = -2060498.1700 BOND = 21966.4083 ANGLE = 58422.6562 DIHED = 77385.4544 1-4 NB = 25574.3806 1-4 EEL = 341229.2504 VDWAALS = 217036.6135 EELEC = -2802112.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 85665.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526597.7262 EKtot = 532909.3304 EPtot = -2059507.0566 BOND = 22106.9880 ANGLE = 58527.4972 DIHED = 77560.2059 1-4 NB = 25635.2143 1-4 EEL = 341100.2506 VDWAALS = 215738.3470 EELEC = -2800175.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 85666.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526595.6357 EKtot = 532867.1793 EPtot = -2059462.8149 BOND = 22040.9805 ANGLE = 58636.2038 DIHED = 77409.8409 1-4 NB = 25680.2256 1-4 EEL = 340890.8728 VDWAALS = 217403.4736 EELEC = -2801524.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 85667.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526598.6154 EKtot = 533693.2923 EPtot = -2060291.9077 BOND = 22048.8610 ANGLE = 58485.1548 DIHED = 77346.1579 1-4 NB = 25596.6237 1-4 EEL = 340686.6090 VDWAALS = 216434.3314 EELEC = -2800889.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 85668.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526590.8691 EKtot = 532216.9129 EPtot = -2058807.7821 BOND = 21996.1301 ANGLE = 58769.3015 DIHED = 77256.2999 1-4 NB = 25531.4756 1-4 EEL = 340816.8736 VDWAALS = 218157.3027 EELEC = -2801335.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 85669.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526602.8425 EKtot = 533548.3138 EPtot = -2060151.1563 BOND = 21927.6361 ANGLE = 58603.4227 DIHED = 77224.6001 1-4 NB = 25625.4168 1-4 EEL = 341010.4508 VDWAALS = 216168.7339 EELEC = -2800711.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 85670.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526596.5782 EKtot = 532883.0944 EPtot = -2059479.6726 BOND = 22202.7749 ANGLE = 58445.5218 DIHED = 77358.3883 1-4 NB = 25664.6669 1-4 EEL = 341039.1285 VDWAALS = 217524.7282 EELEC = -2801714.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 85671.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526595.8933 EKtot = 532768.4722 EPtot = -2059364.3655 BOND = 22169.2580 ANGLE = 58270.5408 DIHED = 77310.8198 1-4 NB = 25717.8557 1-4 EEL = 341172.8207 VDWAALS = 217412.4703 EELEC = -2801418.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 85672.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526597.2992 EKtot = 533077.8180 EPtot = -2059675.1173 BOND = 21873.7081 ANGLE = 58605.9001 DIHED = 77358.9195 1-4 NB = 25760.3284 1-4 EEL = 341174.8665 VDWAALS = 217607.5413 EELEC = -2802056.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 85673.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526598.2856 EKtot = 532700.3689 EPtot = -2059298.6546 BOND = 22103.7125 ANGLE = 58561.8195 DIHED = 77471.1882 1-4 NB = 25713.3023 1-4 EEL = 341099.3184 VDWAALS = 217242.8628 EELEC = -2801490.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 85674.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526599.5342 EKtot = 533611.0207 EPtot = -2060210.5549 BOND = 22175.9804 ANGLE = 58487.1982 DIHED = 77369.6366 1-4 NB = 25712.3943 1-4 EEL = 341264.8926 VDWAALS = 216726.7543 EELEC = -2801947.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 85675.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526595.7145 EKtot = 533069.2942 EPtot = -2059665.0087 BOND = 22011.7558 ANGLE = 58543.9630 DIHED = 77155.0845 1-4 NB = 25613.6240 1-4 EEL = 341301.1297 VDWAALS = 215898.9516 EELEC = -2800189.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 85676.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526598.7386 EKtot = 532514.9323 EPtot = -2059113.6709 BOND = 22044.0123 ANGLE = 58523.9862 DIHED = 77296.3944 1-4 NB = 25720.3242 1-4 EEL = 340986.7452 VDWAALS = 217693.3631 EELEC = -2801378.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 85677.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526598.7291 EKtot = 532984.9198 EPtot = -2059583.6490 BOND = 21952.3833 ANGLE = 58750.9465 DIHED = 77341.0771 1-4 NB = 25708.1689 1-4 EEL = 341085.8816 VDWAALS = 216155.3174 EELEC = -2800577.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 85678.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526594.8150 EKtot = 533240.8908 EPtot = -2059835.7058 BOND = 22131.7896 ANGLE = 58535.1196 DIHED = 77213.5587 1-4 NB = 25701.8515 1-4 EEL = 340902.8298 VDWAALS = 217687.5638 EELEC = -2802008.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 85679.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526599.6981 EKtot = 532988.4067 EPtot = -2059588.1048 BOND = 21906.8609 ANGLE = 58310.9326 DIHED = 77380.4587 1-4 NB = 25660.4879 1-4 EEL = 341172.5702 VDWAALS = 217305.3810 EELEC = -2801324.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 85680.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526595.3568 EKtot = 533746.5228 EPtot = -2060341.8796 BOND = 22176.8600 ANGLE = 58525.1498 DIHED = 77228.3441 1-4 NB = 25615.9062 1-4 EEL = 340853.3848 VDWAALS = 216514.1857 EELEC = -2801255.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 85681.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526597.4434 EKtot = 533062.0513 EPtot = -2059659.4947 BOND = 22072.3378 ANGLE = 58595.6373 DIHED = 77637.2520 1-4 NB = 25598.5537 1-4 EEL = 340756.2550 VDWAALS = 217223.8035 EELEC = -2801543.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 85682.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526599.9837 EKtot = 532349.7408 EPtot = -2058949.7245 BOND = 22279.3460 ANGLE = 58411.0083 DIHED = 77576.6584 1-4 NB = 25780.8033 1-4 EEL = 341337.4807 VDWAALS = 217242.3569 EELEC = -2801577.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 85683.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526602.5306 EKtot = 532968.2677 EPtot = -2059570.7982 BOND = 22046.7624 ANGLE = 58572.1350 DIHED = 77439.7971 1-4 NB = 25671.6576 1-4 EEL = 341031.0324 VDWAALS = 217284.1093 EELEC = -2801616.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 85684.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526598.3937 EKtot = 532869.0142 EPtot = -2059467.4079 BOND = 22067.5671 ANGLE = 58787.6683 DIHED = 77315.0896 1-4 NB = 25619.1574 1-4 EEL = 340915.4791 VDWAALS = 217330.7163 EELEC = -2801503.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 85685.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526599.0247 EKtot = 532928.6150 EPtot = -2059527.6397 BOND = 22211.0783 ANGLE = 58622.8076 DIHED = 77431.4635 1-4 NB = 25651.2387 1-4 EEL = 340928.0470 VDWAALS = 216446.4408 EELEC = -2800818.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 85686.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526598.0133 EKtot = 533273.0267 EPtot = -2059871.0400 BOND = 22199.5953 ANGLE = 58576.9797 DIHED = 77307.8713 1-4 NB = 25635.7377 1-4 EEL = 340935.3496 VDWAALS = 217887.5426 EELEC = -2802414.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 85687.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526598.8588 EKtot = 534130.4349 EPtot = -2060729.2937 BOND = 22038.5280 ANGLE = 58469.8087 DIHED = 77496.7714 1-4 NB = 25731.8040 1-4 EEL = 340909.6483 VDWAALS = 217265.0000 EELEC = -2802640.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 85688.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526602.8240 EKtot = 533096.4382 EPtot = -2059699.2622 BOND = 22122.4167 ANGLE = 58633.9878 DIHED = 77295.5421 1-4 NB = 25708.3798 1-4 EEL = 341140.5243 VDWAALS = 216420.7506 EELEC = -2801020.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 85689.000 TEMP(K) = 349.50 PRESS = 0.0 Etot = -1526596.8022 EKtot = 534643.5023 EPtot = -2061240.3045 BOND = 22100.7132 ANGLE = 58619.0065 DIHED = 77271.2061 1-4 NB = 25683.6009 1-4 EEL = 341231.8252 VDWAALS = 219195.9410 EELEC = -2805342.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 85690.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526597.0475 EKtot = 533188.6138 EPtot = -2059785.6614 BOND = 22024.1412 ANGLE = 58553.5940 DIHED = 77354.3016 1-4 NB = 25603.8924 1-4 EEL = 341182.8738 VDWAALS = 217485.4448 EELEC = -2801989.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 85691.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526602.2244 EKtot = 533470.9490 EPtot = -2060073.1734 BOND = 21962.2487 ANGLE = 58904.7734 DIHED = 77362.6673 1-4 NB = 25595.8205 1-4 EEL = 340853.3875 VDWAALS = 216499.3747 EELEC = -2801251.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 85692.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526593.3594 EKtot = 532981.2889 EPtot = -2059574.6482 BOND = 22021.6206 ANGLE = 58593.5685 DIHED = 77489.3666 1-4 NB = 25575.7624 1-4 EEL = 341208.7724 VDWAALS = 216081.9210 EELEC = -2800545.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 85693.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526598.6305 EKtot = 532778.6770 EPtot = -2059377.3076 BOND = 22102.9054 ANGLE = 58473.6840 DIHED = 77461.5304 1-4 NB = 25599.9366 1-4 EEL = 341222.5678 VDWAALS = 216961.8646 EELEC = -2801199.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 85694.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526595.3055 EKtot = 532701.3955 EPtot = -2059296.7010 BOND = 22165.6423 ANGLE = 58503.1169 DIHED = 77383.9655 1-4 NB = 25513.9150 1-4 EEL = 341082.8718 VDWAALS = 216568.0568 EELEC = -2800514.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 85695.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526593.1869 EKtot = 533326.8822 EPtot = -2059920.0691 BOND = 22158.8828 ANGLE = 58689.5712 DIHED = 77126.6447 1-4 NB = 25710.5510 1-4 EEL = 341244.9872 VDWAALS = 217371.4914 EELEC = -2802222.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 85696.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526599.5955 EKtot = 533425.9489 EPtot = -2060025.5444 BOND = 21949.4895 ANGLE = 58637.0302 DIHED = 77397.3292 1-4 NB = 25597.9863 1-4 EEL = 341501.8587 VDWAALS = 217525.4928 EELEC = -2802634.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 85697.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526599.4569 EKtot = 532889.3741 EPtot = -2059488.8310 BOND = 22130.1565 ANGLE = 58737.2705 DIHED = 77572.9450 1-4 NB = 25673.4473 1-4 EEL = 340773.5475 VDWAALS = 217029.7605 EELEC = -2801405.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 85698.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526593.9325 EKtot = 533160.0059 EPtot = -2059753.9384 BOND = 22162.9358 ANGLE = 58716.8181 DIHED = 77504.2874 1-4 NB = 25597.8542 1-4 EEL = 340801.5060 VDWAALS = 218032.5757 EELEC = -2802569.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 85699.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526596.1857 EKtot = 533757.6217 EPtot = -2060353.8074 BOND = 22336.7013 ANGLE = 58601.1383 DIHED = 77509.7260 1-4 NB = 25552.2593 1-4 EEL = 340959.8399 VDWAALS = 219296.5486 EELEC = -2804610.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 85700.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526597.4338 EKtot = 533443.1135 EPtot = -2060040.5472 BOND = 22000.6125 ANGLE = 58632.2724 DIHED = 77570.0450 1-4 NB = 25616.2407 1-4 EEL = 341009.5615 VDWAALS = 217880.3898 EELEC = -2802749.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 85701.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526595.8233 EKtot = 533276.9631 EPtot = -2059872.7864 BOND = 22155.5244 ANGLE = 58510.5460 DIHED = 77564.4994 1-4 NB = 25625.1834 1-4 EEL = 340824.5176 VDWAALS = 217720.0646 EELEC = -2802273.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 85702.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526593.8182 EKtot = 532704.3520 EPtot = -2059298.1702 BOND = 22092.7099 ANGLE = 58947.2909 DIHED = 77627.8868 1-4 NB = 25621.4339 1-4 EEL = 340983.0211 VDWAALS = 216785.7388 EELEC = -2801356.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 85703.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526597.9529 EKtot = 533894.1055 EPtot = -2060492.0584 BOND = 22123.0266 ANGLE = 58418.0038 DIHED = 77575.7714 1-4 NB = 25759.4374 1-4 EEL = 341073.4983 VDWAALS = 218000.6708 EELEC = -2803442.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 85704.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526590.6507 EKtot = 532550.3119 EPtot = -2059140.9626 BOND = 22219.5627 ANGLE = 58824.5166 DIHED = 77232.6574 1-4 NB = 25682.0569 1-4 EEL = 341129.2348 VDWAALS = 218496.2500 EELEC = -2802725.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 85705.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526599.8668 EKtot = 533617.5583 EPtot = -2060217.4250 BOND = 22181.6263 ANGLE = 58708.6479 DIHED = 77387.7526 1-4 NB = 25742.1759 1-4 EEL = 340913.9414 VDWAALS = 218012.4147 EELEC = -2803163.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 85706.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526593.9159 EKtot = 533325.0340 EPtot = -2059918.9499 BOND = 22209.3951 ANGLE = 58968.3950 DIHED = 77418.6358 1-4 NB = 25601.2569 1-4 EEL = 340829.6332 VDWAALS = 218114.9111 EELEC = -2803061.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 85707.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526595.8614 EKtot = 532634.5337 EPtot = -2059230.3950 BOND = 22429.0627 ANGLE = 58739.3698 DIHED = 77395.7193 1-4 NB = 25528.7086 1-4 EEL = 340635.5100 VDWAALS = 216092.9938 EELEC = -2800051.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 85708.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526593.2269 EKtot = 533310.6724 EPtot = -2059903.8993 BOND = 22183.1152 ANGLE = 58689.6794 DIHED = 77511.8865 1-4 NB = 25736.8645 1-4 EEL = 341131.2356 VDWAALS = 218111.9092 EELEC = -2803268.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 85709.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526601.5361 EKtot = 532554.8100 EPtot = -2059156.3461 BOND = 22018.8072 ANGLE = 58708.8878 DIHED = 77399.5019 1-4 NB = 25673.1639 1-4 EEL = 341003.0113 VDWAALS = 216798.9554 EELEC = -2800758.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 85710.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526594.0791 EKtot = 533359.3096 EPtot = -2059953.3887 BOND = 22123.9308 ANGLE = 58807.5325 DIHED = 77385.2369 1-4 NB = 25679.4243 1-4 EEL = 341211.8482 VDWAALS = 216268.5969 EELEC = -2801429.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 85711.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526594.3087 EKtot = 532100.9952 EPtot = -2058695.3039 BOND = 22110.6846 ANGLE = 58833.6866 DIHED = 77360.5854 1-4 NB = 25672.9316 1-4 EEL = 341084.6134 VDWAALS = 216759.1119 EELEC = -2800516.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 85712.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526596.2703 EKtot = 532733.0948 EPtot = -2059329.3651 BOND = 22080.0008 ANGLE = 58841.3456 DIHED = 77348.1816 1-4 NB = 25622.5787 1-4 EEL = 340949.8463 VDWAALS = 216962.8145 EELEC = -2801134.1326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 85713.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526589.9082 EKtot = 532876.1312 EPtot = -2059466.0394 BOND = 21951.1059 ANGLE = 59046.2820 DIHED = 77295.8816 1-4 NB = 25731.3062 1-4 EEL = 340976.0823 VDWAALS = 218358.1783 EELEC = -2802824.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 85714.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526600.6562 EKtot = 533105.6836 EPtot = -2059706.3397 BOND = 22318.5344 ANGLE = 58564.4981 DIHED = 77231.5345 1-4 NB = 25668.7908 1-4 EEL = 341265.8562 VDWAALS = 217400.5356 EELEC = -2802156.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 85715.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526593.7036 EKtot = 532444.7781 EPtot = -2059038.4818 BOND = 22393.0011 ANGLE = 58853.5573 DIHED = 77397.4681 1-4 NB = 25645.7338 1-4 EEL = 340946.2241 VDWAALS = 218141.7238 EELEC = -2802416.1900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 85716.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526597.0020 EKtot = 533700.1268 EPtot = -2060297.1287 BOND = 21945.7821 ANGLE = 58687.1019 DIHED = 77310.1814 1-4 NB = 25634.3965 1-4 EEL = 341159.7353 VDWAALS = 216631.5621 EELEC = -2801665.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 85717.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526597.9029 EKtot = 532525.8660 EPtot = -2059123.7688 BOND = 22056.4269 ANGLE = 58373.0240 DIHED = 77334.6669 1-4 NB = 25726.5855 1-4 EEL = 341298.4097 VDWAALS = 216971.3004 EELEC = -2800884.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 85718.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526603.3135 EKtot = 533339.6347 EPtot = -2059942.9482 BOND = 21963.9643 ANGLE = 58641.3315 DIHED = 77259.3044 1-4 NB = 25669.8118 1-4 EEL = 341235.1495 VDWAALS = 216114.8183 EELEC = -2800827.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 85719.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526588.7191 EKtot = 532746.8272 EPtot = -2059335.5463 BOND = 21960.6700 ANGLE = 58858.5339 DIHED = 77451.6950 1-4 NB = 25665.8038 1-4 EEL = 341016.1060 VDWAALS = 217597.8869 EELEC = -2801886.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 85720.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526594.9163 EKtot = 532495.8337 EPtot = -2059090.7500 BOND = 21847.8982 ANGLE = 58448.5134 DIHED = 77430.1318 1-4 NB = 25586.2331 1-4 EEL = 341265.6335 VDWAALS = 217738.6028 EELEC = -2801407.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 85721.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526595.7699 EKtot = 532888.5775 EPtot = -2059484.3474 BOND = 21834.3308 ANGLE = 58725.6802 DIHED = 77558.6140 1-4 NB = 25770.7967 1-4 EEL = 341005.4600 VDWAALS = 217544.8695 EELEC = -2801924.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 85722.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526601.1550 EKtot = 533080.8364 EPtot = -2059681.9914 BOND = 22104.8070 ANGLE = 58300.5965 DIHED = 77344.0956 1-4 NB = 25755.8448 1-4 EEL = 341018.8779 VDWAALS = 216404.0220 EELEC = -2800610.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 85723.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526594.3392 EKtot = 533488.9918 EPtot = -2060083.3311 BOND = 22032.7058 ANGLE = 58428.9295 DIHED = 77479.8301 1-4 NB = 25630.5299 1-4 EEL = 341395.9838 VDWAALS = 217321.2678 EELEC = -2802372.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 85724.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526597.6081 EKtot = 532582.5789 EPtot = -2059180.1870 BOND = 21997.0552 ANGLE = 58528.3392 DIHED = 77372.8159 1-4 NB = 25738.5507 1-4 EEL = 341246.3795 VDWAALS = 218421.3501 EELEC = -2802484.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 85725.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526588.6068 EKtot = 531893.6623 EPtot = -2058482.2691 BOND = 22227.6304 ANGLE = 58380.5596 DIHED = 77485.9695 1-4 NB = 25552.0869 1-4 EEL = 341040.0619 VDWAALS = 216461.6216 EELEC = -2799630.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 85726.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526598.2264 EKtot = 532393.1495 EPtot = -2058991.3759 BOND = 21854.5492 ANGLE = 58785.9081 DIHED = 77398.5157 1-4 NB = 25742.6555 1-4 EEL = 341523.9864 VDWAALS = 217223.7230 EELEC = -2801520.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 85727.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526593.8622 EKtot = 533709.7756 EPtot = -2060303.6378 BOND = 22064.8051 ANGLE = 58549.5486 DIHED = 77336.1621 1-4 NB = 25696.3420 1-4 EEL = 341235.3471 VDWAALS = 216899.8090 EELEC = -2802085.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 85728.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526594.1356 EKtot = 532016.1552 EPtot = -2058610.2909 BOND = 22065.2937 ANGLE = 58745.4000 DIHED = 77315.9338 1-4 NB = 25718.8682 1-4 EEL = 341121.0458 VDWAALS = 216096.9808 EELEC = -2799673.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 85729.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526596.2545 EKtot = 532715.8889 EPtot = -2059312.1434 BOND = 22196.9586 ANGLE = 58628.4983 DIHED = 77542.1673 1-4 NB = 25606.0882 1-4 EEL = 341005.2696 VDWAALS = 218314.3321 EELEC = -2802605.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 85730.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526606.3251 EKtot = 533792.7902 EPtot = -2060399.1153 BOND = 21897.4928 ANGLE = 58380.9118 DIHED = 77410.1456 1-4 NB = 25830.0052 1-4 EEL = 341036.9635 VDWAALS = 217988.9436 EELEC = -2802943.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 85731.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526591.6769 EKtot = 532557.2293 EPtot = -2059148.9062 BOND = 22087.6143 ANGLE = 58827.9183 DIHED = 77468.6247 1-4 NB = 25725.8648 1-4 EEL = 340845.9082 VDWAALS = 218263.4523 EELEC = -2802368.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 85732.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526594.8029 EKtot = 532285.9997 EPtot = -2058880.8026 BOND = 22192.3094 ANGLE = 58598.3640 DIHED = 77317.6598 1-4 NB = 25703.5375 1-4 EEL = 340670.4134 VDWAALS = 218007.2705 EELEC = -2801370.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 85733.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526593.5519 EKtot = 533230.8032 EPtot = -2059824.3551 BOND = 22187.7268 ANGLE = 58388.0800 DIHED = 77444.9517 1-4 NB = 25759.6210 1-4 EEL = 340945.6117 VDWAALS = 217124.3217 EELEC = -2801674.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 85734.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526594.8158 EKtot = 533215.2645 EPtot = -2059810.0803 BOND = 22180.3995 ANGLE = 58718.8404 DIHED = 77261.1685 1-4 NB = 25665.8849 1-4 EEL = 340943.1788 VDWAALS = 218188.8693 EELEC = -2802768.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 85735.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526600.5499 EKtot = 533223.6940 EPtot = -2059824.2439 BOND = 21878.4205 ANGLE = 58471.8614 DIHED = 77286.4296 1-4 NB = 25682.5763 1-4 EEL = 341097.5800 VDWAALS = 218715.0196 EELEC = -2802956.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 85736.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526600.4603 EKtot = 533692.8855 EPtot = -2060293.3458 BOND = 21888.8027 ANGLE = 58524.3849 DIHED = 77423.3554 1-4 NB = 25586.7028 1-4 EEL = 340955.7747 VDWAALS = 218163.2071 EELEC = -2802835.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 85737.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526595.7519 EKtot = 533467.4804 EPtot = -2060063.2323 BOND = 22069.1752 ANGLE = 58717.2213 DIHED = 77488.0439 1-4 NB = 25660.4968 1-4 EEL = 340644.3358 VDWAALS = 217333.0037 EELEC = -2801975.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 85738.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526599.9219 EKtot = 533490.9099 EPtot = -2060090.8318 BOND = 22090.4844 ANGLE = 58226.3277 DIHED = 77345.8653 1-4 NB = 25712.9173 1-4 EEL = 341471.0860 VDWAALS = 217096.9269 EELEC = -2802034.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 85739.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526594.1604 EKtot = 532523.9597 EPtot = -2059118.1201 BOND = 21902.5135 ANGLE = 58455.0959 DIHED = 77333.8228 1-4 NB = 25757.6313 1-4 EEL = 341146.6610 VDWAALS = 217214.0242 EELEC = -2800927.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 85740.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526591.3568 EKtot = 532757.6612 EPtot = -2059349.0180 BOND = 22026.3924 ANGLE = 58516.3034 DIHED = 77468.4401 1-4 NB = 25696.9992 1-4 EEL = 341005.0851 VDWAALS = 217174.8348 EELEC = -2801237.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 85741.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526598.9597 EKtot = 533313.2291 EPtot = -2059912.1889 BOND = 21951.0937 ANGLE = 58555.5517 DIHED = 77282.3172 1-4 NB = 25766.0566 1-4 EEL = 341065.7037 VDWAALS = 217437.5680 EELEC = -2801970.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 85742.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526595.1122 EKtot = 532796.4105 EPtot = -2059391.5227 BOND = 22197.2451 ANGLE = 58405.9108 DIHED = 77246.2705 1-4 NB = 25684.8856 1-4 EEL = 341185.0763 VDWAALS = 217237.5253 EELEC = -2801348.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 85743.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526595.2021 EKtot = 533458.1464 EPtot = -2060053.3485 BOND = 21922.4438 ANGLE = 58510.9316 DIHED = 77425.9690 1-4 NB = 25674.2408 1-4 EEL = 341123.8473 VDWAALS = 217307.1145 EELEC = -2802017.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 85744.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526600.9932 EKtot = 533615.1935 EPtot = -2060216.1867 BOND = 22013.2454 ANGLE = 58517.6648 DIHED = 77528.7831 1-4 NB = 25667.1009 1-4 EEL = 340946.7108 VDWAALS = 217642.6032 EELEC = -2802532.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 85745.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526595.8266 EKtot = 533413.0531 EPtot = -2060008.8798 BOND = 22088.3919 ANGLE = 58342.1265 DIHED = 77597.6307 1-4 NB = 25669.6114 1-4 EEL = 341239.2666 VDWAALS = 217201.1009 EELEC = -2802147.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 85746.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526598.7419 EKtot = 532742.3035 EPtot = -2059341.0454 BOND = 22054.8756 ANGLE = 58646.5101 DIHED = 77481.2539 1-4 NB = 25495.5926 1-4 EEL = 341116.2947 VDWAALS = 218191.8971 EELEC = -2802327.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 85747.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526595.2630 EKtot = 532832.8875 EPtot = -2059428.1505 BOND = 21983.0577 ANGLE = 58501.1087 DIHED = 77461.0058 1-4 NB = 25658.0306 1-4 EEL = 341196.8017 VDWAALS = 218405.4094 EELEC = -2802633.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 85748.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526600.0243 EKtot = 533432.0741 EPtot = -2060032.0984 BOND = 22259.8149 ANGLE = 58228.8115 DIHED = 77428.8363 1-4 NB = 25609.6479 1-4 EEL = 341203.1029 VDWAALS = 217290.5546 EELEC = -2802052.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 85749.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526593.5441 EKtot = 533082.6849 EPtot = -2059676.2290 BOND = 22050.4717 ANGLE = 58594.1419 DIHED = 77500.5974 1-4 NB = 25663.6824 1-4 EEL = 340971.8452 VDWAALS = 216993.5153 EELEC = -2801450.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 85750.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526593.2114 EKtot = 532572.2175 EPtot = -2059165.4288 BOND = 22070.2373 ANGLE = 58699.5280 DIHED = 77502.1938 1-4 NB = 25542.3299 1-4 EEL = 340761.7549 VDWAALS = 217475.1772 EELEC = -2801216.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 85751.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526597.7507 EKtot = 532826.6926 EPtot = -2059424.4433 BOND = 22079.2481 ANGLE = 58903.5881 DIHED = 77401.9030 1-4 NB = 25819.1673 1-4 EEL = 341057.0314 VDWAALS = 218509.7372 EELEC = -2803195.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 85752.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526596.0818 EKtot = 532807.7133 EPtot = -2059403.7950 BOND = 22124.1855 ANGLE = 58584.3558 DIHED = 77504.0494 1-4 NB = 25713.9593 1-4 EEL = 341063.2910 VDWAALS = 216668.4955 EELEC = -2801062.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 85753.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526599.0239 EKtot = 532576.3003 EPtot = -2059175.3242 BOND = 21998.4282 ANGLE = 58373.1033 DIHED = 77592.5473 1-4 NB = 25655.4264 1-4 EEL = 340845.1819 VDWAALS = 216830.0906 EELEC = -2800470.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 85754.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526598.6942 EKtot = 533057.1444 EPtot = -2059655.8386 BOND = 22251.7303 ANGLE = 58234.9180 DIHED = 77357.8733 1-4 NB = 25653.4847 1-4 EEL = 341198.0655 VDWAALS = 216231.6971 EELEC = -2800583.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 85755.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526596.5225 EKtot = 532584.0376 EPtot = -2059180.5601 BOND = 22057.4300 ANGLE = 58612.3549 DIHED = 77466.9466 1-4 NB = 25712.6206 1-4 EEL = 340961.4860 VDWAALS = 216297.1869 EELEC = -2800288.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 85756.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526591.1072 EKtot = 533316.0555 EPtot = -2059907.1626 BOND = 22152.0292 ANGLE = 58372.4808 DIHED = 77334.0047 1-4 NB = 25701.0568 1-4 EEL = 341139.0644 VDWAALS = 217711.8038 EELEC = -2802317.6023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 85757.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526594.3741 EKtot = 533176.5467 EPtot = -2059770.9208 BOND = 22122.2997 ANGLE = 58443.9044 DIHED = 77601.1448 1-4 NB = 25730.9930 1-4 EEL = 341047.3814 VDWAALS = 218428.9320 EELEC = -2803145.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 85758.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526599.4101 EKtot = 533387.6714 EPtot = -2059987.0815 BOND = 22144.1691 ANGLE = 58574.2297 DIHED = 77424.1424 1-4 NB = 25536.3046 1-4 EEL = 340903.1405 VDWAALS = 218059.4834 EELEC = -2802628.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 85759.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526597.1108 EKtot = 533541.7806 EPtot = -2060138.8914 BOND = 21890.0631 ANGLE = 58737.4785 DIHED = 77377.7208 1-4 NB = 25694.4986 1-4 EEL = 341144.0670 VDWAALS = 216828.5320 EELEC = -2801811.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 85760.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526595.4453 EKtot = 532227.7011 EPtot = -2058823.1465 BOND = 21937.5024 ANGLE = 58319.5334 DIHED = 77473.5536 1-4 NB = 25647.9899 1-4 EEL = 341169.8069 VDWAALS = 217283.3638 EELEC = -2800654.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 85761.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526597.3056 EKtot = 532420.4009 EPtot = -2059017.7065 BOND = 22029.7500 ANGLE = 58219.2365 DIHED = 77394.3458 1-4 NB = 25683.2526 1-4 EEL = 341037.6377 VDWAALS = 217837.6238 EELEC = -2801219.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 85762.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526597.8835 EKtot = 532448.5264 EPtot = -2059046.4099 BOND = 22049.1500 ANGLE = 58453.7768 DIHED = 77396.0902 1-4 NB = 25792.1807 1-4 EEL = 341145.4801 VDWAALS = 217007.5106 EELEC = -2800890.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 85763.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526601.5626 EKtot = 532873.9759 EPtot = -2059475.5385 BOND = 21876.3649 ANGLE = 58439.7979 DIHED = 77364.0339 1-4 NB = 25719.8985 1-4 EEL = 340962.3250 VDWAALS = 217018.7064 EELEC = -2800856.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 85764.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526595.7261 EKtot = 532971.0151 EPtot = -2059566.7411 BOND = 22019.9404 ANGLE = 58380.1128 DIHED = 77375.4622 1-4 NB = 25694.2461 1-4 EEL = 341059.1846 VDWAALS = 217139.4289 EELEC = -2801235.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 85765.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526592.3869 EKtot = 532073.6610 EPtot = -2058666.0479 BOND = 21829.3595 ANGLE = 58577.9816 DIHED = 77378.7773 1-4 NB = 25861.9571 1-4 EEL = 341424.8116 VDWAALS = 217879.9900 EELEC = -2801618.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 85766.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526596.9584 EKtot = 532802.6543 EPtot = -2059399.6127 BOND = 22109.3206 ANGLE = 58328.5278 DIHED = 77608.5031 1-4 NB = 25779.3439 1-4 EEL = 341100.0058 VDWAALS = 216992.8630 EELEC = -2801318.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 85767.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526592.6773 EKtot = 533357.8538 EPtot = -2059950.5311 BOND = 21902.9565 ANGLE = 58552.9352 DIHED = 77344.5664 1-4 NB = 25765.5794 1-4 EEL = 341152.3338 VDWAALS = 216678.1738 EELEC = -2801347.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 85768.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526592.9455 EKtot = 533652.0730 EPtot = -2060245.0186 BOND = 21877.9797 ANGLE = 58185.5094 DIHED = 77446.6026 1-4 NB = 25705.9586 1-4 EEL = 340996.6152 VDWAALS = 217369.1734 EELEC = -2801826.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 85769.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526590.1558 EKtot = 532858.9631 EPtot = -2059449.1189 BOND = 22220.7819 ANGLE = 58557.3440 DIHED = 77313.2869 1-4 NB = 25688.2462 1-4 EEL = 340985.4548 VDWAALS = 217378.8781 EELEC = -2801593.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 85770.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526590.9917 EKtot = 533014.2460 EPtot = -2059605.2377 BOND = 22009.0412 ANGLE = 58753.8076 DIHED = 77359.5954 1-4 NB = 25663.2290 1-4 EEL = 341106.9797 VDWAALS = 219405.1850 EELEC = -2803903.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 85771.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526592.7737 EKtot = 532466.9315 EPtot = -2059059.7052 BOND = 22010.5562 ANGLE = 58806.7879 DIHED = 77392.6244 1-4 NB = 25732.8224 1-4 EEL = 340994.9365 VDWAALS = 216457.1369 EELEC = -2800454.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 85772.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526591.6109 EKtot = 532531.9582 EPtot = -2059123.5691 BOND = 22323.5202 ANGLE = 58626.0266 DIHED = 77517.0696 1-4 NB = 25490.3280 1-4 EEL = 340615.1807 VDWAALS = 216498.3316 EELEC = -2800194.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 85773.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526596.7044 EKtot = 533244.4329 EPtot = -2059841.1373 BOND = 22108.9189 ANGLE = 58274.9779 DIHED = 77259.9052 1-4 NB = 25618.0366 1-4 EEL = 340993.6715 VDWAALS = 217059.6052 EELEC = -2801156.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 85774.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526591.2558 EKtot = 532204.5727 EPtot = -2058795.8285 BOND = 22259.7105 ANGLE = 58734.9046 DIHED = 77421.1336 1-4 NB = 25669.6079 1-4 EEL = 340979.2271 VDWAALS = 218228.9840 EELEC = -2802089.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 85775.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526595.9821 EKtot = 533056.8604 EPtot = -2059652.8426 BOND = 21873.7936 ANGLE = 58600.1542 DIHED = 77408.2686 1-4 NB = 25761.1321 1-4 EEL = 341010.7840 VDWAALS = 216635.8215 EELEC = -2800942.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 85776.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526586.4668 EKtot = 532714.1200 EPtot = -2059300.5867 BOND = 22203.4041 ANGLE = 58367.4024 DIHED = 77324.9560 1-4 NB = 25709.7723 1-4 EEL = 341116.1396 VDWAALS = 217259.5421 EELEC = -2801281.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 85777.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526594.6264 EKtot = 533010.2580 EPtot = -2059604.8844 BOND = 22115.3678 ANGLE = 58330.5218 DIHED = 77385.2244 1-4 NB = 25732.6774 1-4 EEL = 340780.4209 VDWAALS = 217243.5225 EELEC = -2801192.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 85778.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526589.6716 EKtot = 533424.6653 EPtot = -2060014.3369 BOND = 22125.4149 ANGLE = 58838.8026 DIHED = 77409.9671 1-4 NB = 25604.2822 1-4 EEL = 340803.6516 VDWAALS = 217271.3079 EELEC = -2802067.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 85779.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526592.0152 EKtot = 533264.1046 EPtot = -2059856.1198 BOND = 22088.9386 ANGLE = 58081.7257 DIHED = 77300.5514 1-4 NB = 25750.9243 1-4 EEL = 340722.2143 VDWAALS = 217239.7698 EELEC = -2801040.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 85780.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526603.5993 EKtot = 533648.2770 EPtot = -2060251.8764 BOND = 21974.9730 ANGLE = 58453.0784 DIHED = 77325.3137 1-4 NB = 25759.3569 1-4 EEL = 340980.6349 VDWAALS = 217662.3585 EELEC = -2802407.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 85781.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526598.7088 EKtot = 533411.7631 EPtot = -2060010.4719 BOND = 22114.4385 ANGLE = 58158.0084 DIHED = 77425.5798 1-4 NB = 25733.4644 1-4 EEL = 341038.5349 VDWAALS = 217153.1841 EELEC = -2801633.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 85782.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526596.5279 EKtot = 533176.0322 EPtot = -2059772.5600 BOND = 22104.5252 ANGLE = 58549.3116 DIHED = 77367.6052 1-4 NB = 25677.5870 1-4 EEL = 340624.3935 VDWAALS = 217710.7709 EELEC = -2801806.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 85783.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526594.7969 EKtot = 533558.6541 EPtot = -2060153.4510 BOND = 22121.3005 ANGLE = 58489.8020 DIHED = 77418.2697 1-4 NB = 25675.6321 1-4 EEL = 340824.6447 VDWAALS = 218151.6617 EELEC = -2802834.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 85784.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526593.1557 EKtot = 533435.7245 EPtot = -2060028.8802 BOND = 22101.4684 ANGLE = 58460.3104 DIHED = 77458.6722 1-4 NB = 25724.2764 1-4 EEL = 340731.4483 VDWAALS = 218604.0220 EELEC = -2803109.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 85785.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526596.8022 EKtot = 533153.7047 EPtot = -2059750.5069 BOND = 21973.9233 ANGLE = 58468.8583 DIHED = 77382.5558 1-4 NB = 25576.6797 1-4 EEL = 341070.5185 VDWAALS = 218641.9621 EELEC = -2802865.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 85786.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526599.2507 EKtot = 533065.0051 EPtot = -2059664.2557 BOND = 21930.6993 ANGLE = 58448.8491 DIHED = 77313.5603 1-4 NB = 25706.1171 1-4 EEL = 340652.4648 VDWAALS = 217008.2131 EELEC = -2800724.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 85787.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526589.1726 EKtot = 532900.6153 EPtot = -2059489.7878 BOND = 21873.9406 ANGLE = 58503.4008 DIHED = 77337.3781 1-4 NB = 25676.5205 1-4 EEL = 340906.0120 VDWAALS = 216007.5133 EELEC = -2799794.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 85788.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526592.4276 EKtot = 533648.4130 EPtot = -2060240.8406 BOND = 22161.7573 ANGLE = 58725.7902 DIHED = 77376.6008 1-4 NB = 25596.8379 1-4 EEL = 340992.3759 VDWAALS = 216788.0769 EELEC = -2801882.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 85789.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526593.7448 EKtot = 532536.3220 EPtot = -2059130.0667 BOND = 22035.4098 ANGLE = 58321.8347 DIHED = 77421.0019 1-4 NB = 25626.4612 1-4 EEL = 341020.2950 VDWAALS = 217880.6315 EELEC = -2801435.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 85790.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526594.3200 EKtot = 533016.3216 EPtot = -2059610.6416 BOND = 22197.5192 ANGLE = 58596.7929 DIHED = 77448.2270 1-4 NB = 25617.5875 1-4 EEL = 341041.9668 VDWAALS = 217393.8555 EELEC = -2801906.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 85791.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526595.9768 EKtot = 533016.6803 EPtot = -2059612.6571 BOND = 21949.1157 ANGLE = 58591.5079 DIHED = 77049.7531 1-4 NB = 25605.7532 1-4 EEL = 340977.3887 VDWAALS = 216136.1948 EELEC = -2799922.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 85792.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526600.7695 EKtot = 532562.4029 EPtot = -2059163.1723 BOND = 21888.4246 ANGLE = 58340.7603 DIHED = 77473.5030 1-4 NB = 25749.3844 1-4 EEL = 341137.2782 VDWAALS = 216717.2540 EELEC = -2800469.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 85793.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526593.9473 EKtot = 532629.9837 EPtot = -2059223.9310 BOND = 22186.1529 ANGLE = 58670.8760 DIHED = 77274.1000 1-4 NB = 25600.0042 1-4 EEL = 340951.3290 VDWAALS = 215976.1427 EELEC = -2799882.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 85794.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526593.7337 EKtot = 532933.7049 EPtot = -2059527.4386 BOND = 22039.5840 ANGLE = 58875.8035 DIHED = 77391.6799 1-4 NB = 25617.0151 1-4 EEL = 341194.4460 VDWAALS = 217284.1271 EELEC = -2801930.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 85795.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526592.6178 EKtot = 533175.0854 EPtot = -2059767.7032 BOND = 21953.0466 ANGLE = 58561.7442 DIHED = 77408.4855 1-4 NB = 25746.5135 1-4 EEL = 341273.8370 VDWAALS = 217320.0326 EELEC = -2802031.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 85796.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526588.9954 EKtot = 532478.2019 EPtot = -2059067.1974 BOND = 22209.4514 ANGLE = 58486.0011 DIHED = 77266.6488 1-4 NB = 25737.6616 1-4 EEL = 341061.6940 VDWAALS = 216787.8416 EELEC = -2800616.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 85797.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526594.5458 EKtot = 532958.2528 EPtot = -2059552.7986 BOND = 21938.1232 ANGLE = 58328.8744 DIHED = 77706.3110 1-4 NB = 25696.5204 1-4 EEL = 340811.8084 VDWAALS = 217719.6880 EELEC = -2801754.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 85798.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526593.6806 EKtot = 533081.7141 EPtot = -2059675.3947 BOND = 21910.8322 ANGLE = 58410.2148 DIHED = 77472.4772 1-4 NB = 25531.3870 1-4 EEL = 340892.3603 VDWAALS = 217581.7476 EELEC = -2801474.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 85799.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526592.4013 EKtot = 533108.0958 EPtot = -2059700.4971 BOND = 21987.8524 ANGLE = 58648.0733 DIHED = 77328.5512 1-4 NB = 25692.1998 1-4 EEL = 340988.4693 VDWAALS = 218882.1905 EELEC = -2803227.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 85800.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526602.3648 EKtot = 532827.8779 EPtot = -2059430.2426 BOND = 21927.2112 ANGLE = 58858.4890 DIHED = 77412.5018 1-4 NB = 25660.8342 1-4 EEL = 340861.0234 VDWAALS = 216129.4385 EELEC = -2800279.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 85801.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526597.5751 EKtot = 532956.4364 EPtot = -2059554.0115 BOND = 22120.1042 ANGLE = 58495.8206 DIHED = 77450.9938 1-4 NB = 25774.1439 1-4 EEL = 341192.8552 VDWAALS = 218000.3926 EELEC = -2802588.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 85802.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526595.9279 EKtot = 532484.7141 EPtot = -2059080.6420 BOND = 22128.1017 ANGLE = 58678.0145 DIHED = 77311.6748 1-4 NB = 25825.3607 1-4 EEL = 341166.5632 VDWAALS = 216791.6018 EELEC = -2800981.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 85803.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526593.9227 EKtot = 533332.9020 EPtot = -2059926.8246 BOND = 22246.8927 ANGLE = 58692.8005 DIHED = 77378.1467 1-4 NB = 25651.2954 1-4 EEL = 340601.3580 VDWAALS = 218903.3268 EELEC = -2803400.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 85804.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526594.1505 EKtot = 532797.3350 EPtot = -2059391.4854 BOND = 22140.9945 ANGLE = 58511.9412 DIHED = 77296.0332 1-4 NB = 25610.4845 1-4 EEL = 340745.0270 VDWAALS = 216803.8347 EELEC = -2800499.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 85805.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526592.8136 EKtot = 533903.4105 EPtot = -2060496.2241 BOND = 22182.3758 ANGLE = 58690.8755 DIHED = 77308.0824 1-4 NB = 25668.7764 1-4 EEL = 340812.1742 VDWAALS = 218141.6546 EELEC = -2803300.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 85806.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526587.6359 EKtot = 532987.5139 EPtot = -2059575.1498 BOND = 22187.5936 ANGLE = 58541.8364 DIHED = 77532.0544 1-4 NB = 25536.5027 1-4 EEL = 340974.2353 VDWAALS = 217639.9481 EELEC = -2801987.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 85807.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526592.3615 EKtot = 532606.4712 EPtot = -2059198.8327 BOND = 22059.4214 ANGLE = 58688.7731 DIHED = 77342.4257 1-4 NB = 25594.9713 1-4 EEL = 340786.7253 VDWAALS = 217865.1612 EELEC = -2801536.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 85808.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526592.7832 EKtot = 532593.2279 EPtot = -2059186.0111 BOND = 22185.1313 ANGLE = 58451.1541 DIHED = 77457.8635 1-4 NB = 25609.3127 1-4 EEL = 340699.9472 VDWAALS = 216166.2486 EELEC = -2799755.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 85809.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526597.8150 EKtot = 533750.2249 EPtot = -2060348.0399 BOND = 21878.3835 ANGLE = 58231.0934 DIHED = 77371.3104 1-4 NB = 25754.5043 1-4 EEL = 341276.8116 VDWAALS = 217396.7487 EELEC = -2802256.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 85810.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526593.0981 EKtot = 533866.4659 EPtot = -2060459.5640 BOND = 22065.8328 ANGLE = 58363.2963 DIHED = 77506.5332 1-4 NB = 25759.1925 1-4 EEL = 340943.0905 VDWAALS = 217876.4700 EELEC = -2802973.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 85811.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526595.8447 EKtot = 533883.9166 EPtot = -2060479.7613 BOND = 22103.4439 ANGLE = 58590.7380 DIHED = 77340.9573 1-4 NB = 25684.7264 1-4 EEL = 340690.3784 VDWAALS = 217050.2847 EELEC = -2801940.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 85812.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526596.6004 EKtot = 533251.6190 EPtot = -2059848.2195 BOND = 22079.6618 ANGLE = 58584.8137 DIHED = 77539.2173 1-4 NB = 25537.2160 1-4 EEL = 340611.8289 VDWAALS = 218026.5828 EELEC = -2802227.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 85813.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526595.9136 EKtot = 532370.8247 EPtot = -2058966.7383 BOND = 22071.3251 ANGLE = 58831.1429 DIHED = 77327.8340 1-4 NB = 25548.3537 1-4 EEL = 340688.2942 VDWAALS = 217951.2365 EELEC = -2801384.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 85814.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526592.9873 EKtot = 533120.3102 EPtot = -2059713.2975 BOND = 21931.6118 ANGLE = 58693.2189 DIHED = 77352.2695 1-4 NB = 25806.7796 1-4 EEL = 340688.5439 VDWAALS = 218478.4964 EELEC = -2802664.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 85815.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526589.5666 EKtot = 532518.5410 EPtot = -2059108.1076 BOND = 22241.7419 ANGLE = 58620.2436 DIHED = 77405.1669 1-4 NB = 25560.2543 1-4 EEL = 340923.9796 VDWAALS = 217879.4771 EELEC = -2801738.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 85816.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526598.1805 EKtot = 533461.3084 EPtot = -2060059.4889 BOND = 22126.4190 ANGLE = 58485.0794 DIHED = 77407.6761 1-4 NB = 25690.6912 1-4 EEL = 340908.4845 VDWAALS = 217511.0164 EELEC = -2802188.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 85817.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526595.1619 EKtot = 532844.9223 EPtot = -2059440.0842 BOND = 22153.1373 ANGLE = 58464.5934 DIHED = 77377.0394 1-4 NB = 25570.0220 1-4 EEL = 340989.4356 VDWAALS = 217755.7699 EELEC = -2801750.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 85818.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526592.9481 EKtot = 532657.1499 EPtot = -2059250.0980 BOND = 22028.1292 ANGLE = 58660.5103 DIHED = 77281.2574 1-4 NB = 25646.6031 1-4 EEL = 340746.2238 VDWAALS = 217089.1741 EELEC = -2800701.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 85819.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526593.0341 EKtot = 533283.8268 EPtot = -2059876.8608 BOND = 21987.8896 ANGLE = 58578.8550 DIHED = 77301.4708 1-4 NB = 25741.7135 1-4 EEL = 340971.5000 VDWAALS = 217241.2886 EELEC = -2801699.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 85820.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526594.3956 EKtot = 532113.3258 EPtot = -2058707.7214 BOND = 22191.1154 ANGLE = 58859.1490 DIHED = 77435.9569 1-4 NB = 25607.0516 1-4 EEL = 340684.3831 VDWAALS = 217246.9600 EELEC = -2800732.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 85821.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526596.0547 EKtot = 532897.4099 EPtot = -2059493.4646 BOND = 22095.6823 ANGLE = 58634.7625 DIHED = 77301.3001 1-4 NB = 25661.8007 1-4 EEL = 341287.7863 VDWAALS = 216474.3618 EELEC = -2800949.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 85822.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526598.4857 EKtot = 533269.7821 EPtot = -2059868.2677 BOND = 22088.2862 ANGLE = 58583.0909 DIHED = 77326.3148 1-4 NB = 25640.3793 1-4 EEL = 341009.8313 VDWAALS = 217586.5711 EELEC = -2802102.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 85823.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526596.6021 EKtot = 532711.4685 EPtot = -2059308.0706 BOND = 22102.1776 ANGLE = 58986.9206 DIHED = 77301.6275 1-4 NB = 25586.9312 1-4 EEL = 340449.6902 VDWAALS = 215956.1915 EELEC = -2799691.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 85824.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526597.8728 EKtot = 533410.4408 EPtot = -2060008.3136 BOND = 22271.8883 ANGLE = 58564.9540 DIHED = 77266.5055 1-4 NB = 25714.6282 1-4 EEL = 340979.5964 VDWAALS = 217273.6703 EELEC = -2802079.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 85825.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526593.8901 EKtot = 533245.1813 EPtot = -2059839.0714 BOND = 22306.1486 ANGLE = 58388.9314 DIHED = 77315.6831 1-4 NB = 25671.4713 1-4 EEL = 340942.0850 VDWAALS = 216182.6524 EELEC = -2800646.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 85826.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526592.4724 EKtot = 533096.0615 EPtot = -2059688.5339 BOND = 22079.4969 ANGLE = 58580.0679 DIHED = 77452.6436 1-4 NB = 25665.2763 1-4 EEL = 341079.3030 VDWAALS = 217095.2411 EELEC = -2801640.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 85827.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526591.7378 EKtot = 533624.0972 EPtot = -2060215.8350 BOND = 22293.2808 ANGLE = 58406.9250 DIHED = 77296.8801 1-4 NB = 25724.2560 1-4 EEL = 340734.4289 VDWAALS = 217253.2150 EELEC = -2801924.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 85828.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526589.9578 EKtot = 533406.9915 EPtot = -2059996.9493 BOND = 22354.0193 ANGLE = 58568.7862 DIHED = 77361.2603 1-4 NB = 25696.7503 1-4 EEL = 340692.2604 VDWAALS = 217585.9886 EELEC = -2802256.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 85829.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526592.6792 EKtot = 531919.3032 EPtot = -2058511.9824 BOND = 22161.4076 ANGLE = 58692.3800 DIHED = 77387.1980 1-4 NB = 25702.3934 1-4 EEL = 340727.6638 VDWAALS = 217578.4213 EELEC = -2800761.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 85830.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526596.4041 EKtot = 533069.2387 EPtot = -2059665.6428 BOND = 22357.9272 ANGLE = 58337.2196 DIHED = 77370.8465 1-4 NB = 25636.8317 1-4 EEL = 340716.8130 VDWAALS = 217697.1284 EELEC = -2801782.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 85831.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526588.0283 EKtot = 532605.0207 EPtot = -2059193.0490 BOND = 22205.2597 ANGLE = 59029.3339 DIHED = 77493.0969 1-4 NB = 25649.9484 1-4 EEL = 340604.2445 VDWAALS = 216326.0515 EELEC = -2800500.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 85832.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526595.6211 EKtot = 532411.2841 EPtot = -2059006.9052 BOND = 22275.6253 ANGLE = 58520.6149 DIHED = 77408.8072 1-4 NB = 25733.4544 1-4 EEL = 341217.1566 VDWAALS = 218586.6544 EELEC = -2802749.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 85833.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526598.1729 EKtot = 533234.9413 EPtot = -2059833.1142 BOND = 21923.7861 ANGLE = 58910.8853 DIHED = 77412.4695 1-4 NB = 25749.9355 1-4 EEL = 340904.7121 VDWAALS = 218020.1543 EELEC = -2802755.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 85834.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526598.0738 EKtot = 533264.4323 EPtot = -2059862.5060 BOND = 22033.4920 ANGLE = 58625.2259 DIHED = 77320.5455 1-4 NB = 25645.5561 1-4 EEL = 340840.5243 VDWAALS = 218060.3533 EELEC = -2802388.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 85835.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526586.3911 EKtot = 532248.0989 EPtot = -2058834.4900 BOND = 22266.0731 ANGLE = 58610.2011 DIHED = 77373.9288 1-4 NB = 25693.1494 1-4 EEL = 340662.1773 VDWAALS = 217144.7006 EELEC = -2800584.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 85836.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526593.7028 EKtot = 532898.2409 EPtot = -2059491.9437 BOND = 21855.3004 ANGLE = 58872.5546 DIHED = 77549.9278 1-4 NB = 25679.1620 1-4 EEL = 340915.4951 VDWAALS = 215695.6912 EELEC = -2800060.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 85837.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526595.5160 EKtot = 533508.3820 EPtot = -2060103.8980 BOND = 21996.2446 ANGLE = 59021.3847 DIHED = 77288.4997 1-4 NB = 25791.7001 1-4 EEL = 340975.4271 VDWAALS = 217823.5372 EELEC = -2803000.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 85838.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526591.6634 EKtot = 533329.5736 EPtot = -2059921.2370 BOND = 22092.1466 ANGLE = 58947.5729 DIHED = 77304.6707 1-4 NB = 25780.0875 1-4 EEL = 340895.8378 VDWAALS = 218412.1017 EELEC = -2803353.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 85839.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526592.2699 EKtot = 532480.3467 EPtot = -2059072.6166 BOND = 21998.0565 ANGLE = 58780.9091 DIHED = 77314.9529 1-4 NB = 25795.4863 1-4 EEL = 340934.2711 VDWAALS = 218171.1274 EELEC = -2802067.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 85840.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526598.6502 EKtot = 532770.9573 EPtot = -2059369.6075 BOND = 22017.3826 ANGLE = 58440.0921 DIHED = 77494.2877 1-4 NB = 25768.9292 1-4 EEL = 340778.5269 VDWAALS = 216221.4871 EELEC = -2800090.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 85841.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526592.9160 EKtot = 532655.9407 EPtot = -2059248.8567 BOND = 21899.5678 ANGLE = 58880.2216 DIHED = 77380.6290 1-4 NB = 25721.6102 1-4 EEL = 340854.9767 VDWAALS = 216055.6616 EELEC = -2800041.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 85842.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526594.9681 EKtot = 532058.0851 EPtot = -2058653.0531 BOND = 22010.6332 ANGLE = 58374.4256 DIHED = 77529.0571 1-4 NB = 25842.8933 1-4 EEL = 341180.3099 VDWAALS = 215471.5527 EELEC = -2799061.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 85843.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526595.4791 EKtot = 532875.2745 EPtot = -2059470.7537 BOND = 22152.0291 ANGLE = 58603.9180 DIHED = 77482.9865 1-4 NB = 25620.1298 1-4 EEL = 341019.7089 VDWAALS = 218355.2916 EELEC = -2802704.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 85844.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526586.4539 EKtot = 532211.6214 EPtot = -2058798.0753 BOND = 22026.1366 ANGLE = 58483.7327 DIHED = 77413.1226 1-4 NB = 25768.3406 1-4 EEL = 341186.8848 VDWAALS = 217467.1315 EELEC = -2801143.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 85845.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526594.3556 EKtot = 533211.5938 EPtot = -2059805.9494 BOND = 21953.8829 ANGLE = 58261.8820 DIHED = 77508.3664 1-4 NB = 25686.7670 1-4 EEL = 341053.5333 VDWAALS = 216900.4349 EELEC = -2801170.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 85846.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526587.4570 EKtot = 532397.9080 EPtot = -2058985.3650 BOND = 21978.1081 ANGLE = 58763.6954 DIHED = 77236.0899 1-4 NB = 25647.1520 1-4 EEL = 340880.5218 VDWAALS = 217398.8431 EELEC = -2800889.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 85847.000 TEMP(K) = 349.45 PRESS = 0.0 Etot = -1526598.4172 EKtot = 534566.6658 EPtot = -2061165.0830 BOND = 22017.3093 ANGLE = 58202.0779 DIHED = 77443.2371 1-4 NB = 25652.4980 1-4 EEL = 340903.7273 VDWAALS = 218186.5824 EELEC = -2803570.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 85848.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526592.4906 EKtot = 533543.0809 EPtot = -2060135.5715 BOND = 21845.2162 ANGLE = 58571.3145 DIHED = 77305.9316 1-4 NB = 25630.6688 1-4 EEL = 340892.7175 VDWAALS = 216367.7439 EELEC = -2800749.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 85849.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526594.9482 EKtot = 533260.8503 EPtot = -2059855.7985 BOND = 22024.5922 ANGLE = 58336.8209 DIHED = 77430.5192 1-4 NB = 25664.2479 1-4 EEL = 340877.1841 VDWAALS = 217304.4458 EELEC = -2801493.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 85850.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526599.8246 EKtot = 533988.1659 EPtot = -2060587.9905 BOND = 21832.1748 ANGLE = 58165.0852 DIHED = 77634.7550 1-4 NB = 25570.5526 1-4 EEL = 341006.5795 VDWAALS = 216794.2989 EELEC = -2801591.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 85851.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526588.8389 EKtot = 532677.8610 EPtot = -2059266.6999 BOND = 22043.0140 ANGLE = 58790.5944 DIHED = 77362.0869 1-4 NB = 25741.1142 1-4 EEL = 340707.7096 VDWAALS = 218274.8635 EELEC = -2802186.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 85852.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526591.3413 EKtot = 533417.7850 EPtot = -2060009.1264 BOND = 22386.9722 ANGLE = 58552.8786 DIHED = 77412.4921 1-4 NB = 25609.0238 1-4 EEL = 340775.4925 VDWAALS = 217965.7734 EELEC = -2802711.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 85853.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526587.4834 EKtot = 532888.7234 EPtot = -2059476.2068 BOND = 22182.5778 ANGLE = 58775.5625 DIHED = 77395.9319 1-4 NB = 25715.3259 1-4 EEL = 341210.0840 VDWAALS = 215189.8446 EELEC = -2799945.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 85854.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526593.5501 EKtot = 533975.3093 EPtot = -2060568.8593 BOND = 22290.2723 ANGLE = 58595.0562 DIHED = 77505.0691 1-4 NB = 25609.1364 1-4 EEL = 340921.1040 VDWAALS = 217720.2820 EELEC = -2803209.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 85855.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1526594.9342 EKtot = 534303.2898 EPtot = -2060898.2240 BOND = 22138.6835 ANGLE = 58676.4574 DIHED = 77338.1082 1-4 NB = 25654.9731 1-4 EEL = 341114.6215 VDWAALS = 217705.5905 EELEC = -2803526.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 85856.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526585.7988 EKtot = 532642.2100 EPtot = -2059228.0088 BOND = 22183.8107 ANGLE = 58643.5765 DIHED = 77398.7410 1-4 NB = 25782.5698 1-4 EEL = 341123.1119 VDWAALS = 217660.5185 EELEC = -2802020.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 85857.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526596.3592 EKtot = 533309.4019 EPtot = -2059905.7610 BOND = 22143.5554 ANGLE = 58632.2376 DIHED = 77523.0558 1-4 NB = 25666.3588 1-4 EEL = 340547.4026 VDWAALS = 217838.5819 EELEC = -2802256.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 85858.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526594.0982 EKtot = 533472.7125 EPtot = -2060066.8107 BOND = 22060.3931 ANGLE = 58609.1213 DIHED = 77331.8955 1-4 NB = 25639.7884 1-4 EEL = 340754.3356 VDWAALS = 217343.0665 EELEC = -2801805.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 85859.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526598.2545 EKtot = 533525.1921 EPtot = -2060123.4466 BOND = 22107.7514 ANGLE = 58487.0781 DIHED = 77338.6802 1-4 NB = 25653.9490 1-4 EEL = 341134.4752 VDWAALS = 217489.9841 EELEC = -2802335.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 85860.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526597.9318 EKtot = 533709.4490 EPtot = -2060307.3809 BOND = 21932.1067 ANGLE = 58799.7815 DIHED = 77307.5797 1-4 NB = 25699.5332 1-4 EEL = 341015.3142 VDWAALS = 217212.4417 EELEC = -2802274.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 85861.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526595.2003 EKtot = 533542.7247 EPtot = -2060137.9250 BOND = 22200.4049 ANGLE = 58291.3891 DIHED = 77463.6519 1-4 NB = 25590.7971 1-4 EEL = 340805.8478 VDWAALS = 216746.2003 EELEC = -2801236.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 85862.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526594.5843 EKtot = 533358.5377 EPtot = -2059953.1220 BOND = 22007.2159 ANGLE = 58214.9814 DIHED = 77492.0214 1-4 NB = 25606.8010 1-4 EEL = 340861.5385 VDWAALS = 216849.6957 EELEC = -2800985.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 85863.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526601.1093 EKtot = 533721.0054 EPtot = -2060322.1146 BOND = 22106.9504 ANGLE = 58520.0878 DIHED = 77340.2283 1-4 NB = 25759.3452 1-4 EEL = 340690.1837 VDWAALS = 218069.1098 EELEC = -2802808.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 85864.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526604.3510 EKtot = 533433.8716 EPtot = -2060038.2226 BOND = 22127.4197 ANGLE = 58449.7002 DIHED = 77322.3494 1-4 NB = 25757.2222 1-4 EEL = 340889.4710 VDWAALS = 216781.8179 EELEC = -2801366.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 85865.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526597.1600 EKtot = 532088.7402 EPtot = -2058685.9002 BOND = 22051.2199 ANGLE = 58790.0477 DIHED = 77445.6444 1-4 NB = 25680.9449 1-4 EEL = 340825.3316 VDWAALS = 217107.7706 EELEC = -2800586.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 85866.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526599.6692 EKtot = 532957.1266 EPtot = -2059556.7959 BOND = 22108.3026 ANGLE = 58398.8115 DIHED = 77554.1296 1-4 NB = 25706.8639 1-4 EEL = 340799.6017 VDWAALS = 217847.7858 EELEC = -2801972.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 85867.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526594.7458 EKtot = 532986.5982 EPtot = -2059581.3440 BOND = 22009.2747 ANGLE = 58312.5128 DIHED = 77513.1721 1-4 NB = 25562.2813 1-4 EEL = 341233.6795 VDWAALS = 217378.1906 EELEC = -2801590.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 85868.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526594.3113 EKtot = 532705.2439 EPtot = -2059299.5552 BOND = 22175.1404 ANGLE = 58473.5753 DIHED = 77449.4216 1-4 NB = 25686.7170 1-4 EEL = 341002.4314 VDWAALS = 217116.2210 EELEC = -2801203.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 85869.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526597.6835 EKtot = 532884.8930 EPtot = -2059482.5765 BOND = 21852.1673 ANGLE = 58476.3129 DIHED = 77385.4388 1-4 NB = 25702.6843 1-4 EEL = 341319.2839 VDWAALS = 216966.1016 EELEC = -2801184.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 85870.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526590.4806 EKtot = 532105.2670 EPtot = -2058695.7475 BOND = 21956.7602 ANGLE = 58876.8896 DIHED = 77397.0930 1-4 NB = 25676.6354 1-4 EEL = 341070.7452 VDWAALS = 215460.4165 EELEC = -2799134.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 85871.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526598.6052 EKtot = 533255.7561 EPtot = -2059854.3612 BOND = 22016.5070 ANGLE = 58558.7934 DIHED = 77401.0047 1-4 NB = 25763.5989 1-4 EEL = 340891.7834 VDWAALS = 217349.4068 EELEC = -2801835.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 85872.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526595.6305 EKtot = 533610.4954 EPtot = -2060206.1259 BOND = 22173.8212 ANGLE = 58476.5431 DIHED = 77348.3692 1-4 NB = 25681.3400 1-4 EEL = 340690.9910 VDWAALS = 217578.0766 EELEC = -2802155.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 85873.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526597.2493 EKtot = 533599.7568 EPtot = -2060197.0061 BOND = 22149.0890 ANGLE = 58388.1466 DIHED = 77386.9013 1-4 NB = 25616.0992 1-4 EEL = 340748.8987 VDWAALS = 216664.0819 EELEC = -2801150.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 85874.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526593.4339 EKtot = 533218.2530 EPtot = -2059811.6869 BOND = 22160.8849 ANGLE = 58617.6125 DIHED = 77213.3306 1-4 NB = 25677.9723 1-4 EEL = 340888.8197 VDWAALS = 216523.3407 EELEC = -2800893.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 85875.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526594.3932 EKtot = 533174.4030 EPtot = -2059768.7962 BOND = 21949.9865 ANGLE = 58747.7680 DIHED = 77353.0010 1-4 NB = 25644.0910 1-4 EEL = 340916.8447 VDWAALS = 216580.8522 EELEC = -2800961.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 85876.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526591.0893 EKtot = 533660.5898 EPtot = -2060251.6791 BOND = 22231.9342 ANGLE = 58465.1725 DIHED = 77100.0722 1-4 NB = 25583.2607 1-4 EEL = 340973.9239 VDWAALS = 218174.4152 EELEC = -2802780.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 85877.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526593.6124 EKtot = 533197.7673 EPtot = -2059791.3797 BOND = 22074.9052 ANGLE = 58480.5826 DIHED = 77209.1496 1-4 NB = 25659.4444 1-4 EEL = 341057.4547 VDWAALS = 217602.7235 EELEC = -2801875.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 85878.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526601.8564 EKtot = 533960.4749 EPtot = -2060562.3313 BOND = 21878.3865 ANGLE = 58431.2525 DIHED = 77263.0592 1-4 NB = 25679.6619 1-4 EEL = 340736.6233 VDWAALS = 217747.7907 EELEC = -2802299.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 85879.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526592.2427 EKtot = 532915.3336 EPtot = -2059507.5763 BOND = 22005.9209 ANGLE = 58391.0463 DIHED = 77441.5550 1-4 NB = 25544.7536 1-4 EEL = 340771.0662 VDWAALS = 215305.3980 EELEC = -2798967.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 85880.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526598.4471 EKtot = 533279.4656 EPtot = -2059877.9126 BOND = 21865.4417 ANGLE = 58407.7346 DIHED = 77452.6803 1-4 NB = 25735.6073 1-4 EEL = 341081.3091 VDWAALS = 216082.4009 EELEC = -2800503.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 85881.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526598.3244 EKtot = 532706.1278 EPtot = -2059304.4522 BOND = 21986.1460 ANGLE = 58473.9607 DIHED = 77262.7217 1-4 NB = 25619.5895 1-4 EEL = 340910.3058 VDWAALS = 218542.8481 EELEC = -2802100.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 85882.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526593.6077 EKtot = 532997.2515 EPtot = -2059590.8592 BOND = 22286.5322 ANGLE = 58516.5183 DIHED = 77599.4498 1-4 NB = 25559.6406 1-4 EEL = 341133.7222 VDWAALS = 217185.9633 EELEC = -2801872.6856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 85883.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526592.5464 EKtot = 533262.6596 EPtot = -2059855.2059 BOND = 22087.7560 ANGLE = 58570.6196 DIHED = 77314.6335 1-4 NB = 25722.5834 1-4 EEL = 340699.0919 VDWAALS = 217430.8767 EELEC = -2801680.7670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 85884.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526590.7669 EKtot = 532452.7042 EPtot = -2059043.4710 BOND = 22174.0862 ANGLE = 58597.0044 DIHED = 77322.7918 1-4 NB = 25611.4387 1-4 EEL = 341043.9815 VDWAALS = 217129.6984 EELEC = -2800922.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 85885.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526591.8280 EKtot = 532957.5499 EPtot = -2059549.3778 BOND = 22202.1000 ANGLE = 58337.1808 DIHED = 77323.3425 1-4 NB = 25704.5329 1-4 EEL = 341135.1367 VDWAALS = 217441.9759 EELEC = -2801693.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 85886.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526587.7675 EKtot = 532552.5417 EPtot = -2059140.3093 BOND = 22293.2104 ANGLE = 58311.5518 DIHED = 77219.9192 1-4 NB = 25503.4046 1-4 EEL = 340822.3060 VDWAALS = 215889.8388 EELEC = -2799180.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 85887.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526591.6136 EKtot = 533171.9826 EPtot = -2059763.5961 BOND = 21935.4661 ANGLE = 58688.6660 DIHED = 77384.7616 1-4 NB = 25554.9134 1-4 EEL = 340628.1740 VDWAALS = 216527.8630 EELEC = -2800483.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 85888.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526592.8572 EKtot = 532457.1477 EPtot = -2059050.0049 BOND = 21950.8999 ANGLE = 58542.1783 DIHED = 77302.3682 1-4 NB = 25735.1998 1-4 EEL = 340711.9277 VDWAALS = 217389.8009 EELEC = -2800682.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 85889.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526599.6971 EKtot = 534255.5553 EPtot = -2060855.2524 BOND = 22014.9422 ANGLE = 58195.9347 DIHED = 77438.1718 1-4 NB = 25574.2078 1-4 EEL = 341013.8045 VDWAALS = 217465.2101 EELEC = -2802557.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 85890.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526585.9514 EKtot = 533120.0354 EPtot = -2059705.9868 BOND = 22167.0428 ANGLE = 58615.3966 DIHED = 77473.4857 1-4 NB = 25549.9140 1-4 EEL = 340688.2187 VDWAALS = 217733.6647 EELEC = -2801933.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 85891.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526589.5045 EKtot = 532339.9097 EPtot = -2058929.4142 BOND = 21865.1681 ANGLE = 58449.1731 DIHED = 77489.2888 1-4 NB = 25737.2810 1-4 EEL = 340975.2416 VDWAALS = 217899.1943 EELEC = -2801344.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 85892.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526582.6794 EKtot = 532461.8668 EPtot = -2059044.5462 BOND = 22067.0973 ANGLE = 58526.4349 DIHED = 77432.8080 1-4 NB = 25722.6425 1-4 EEL = 340877.3257 VDWAALS = 216277.7491 EELEC = -2799948.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 85893.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526583.2913 EKtot = 532829.9909 EPtot = -2059413.2822 BOND = 22361.7945 ANGLE = 58718.8942 DIHED = 77293.4424 1-4 NB = 25470.2747 1-4 EEL = 340798.0689 VDWAALS = 217486.2879 EELEC = -2801542.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 85894.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526591.7984 EKtot = 533114.3285 EPtot = -2059706.1269 BOND = 21913.8602 ANGLE = 58573.4100 DIHED = 77588.8959 1-4 NB = 25548.3766 1-4 EEL = 340788.2586 VDWAALS = 216345.9422 EELEC = -2800464.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 85895.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526591.4688 EKtot = 533172.0399 EPtot = -2059763.5087 BOND = 21929.8203 ANGLE = 58168.7905 DIHED = 77505.3088 1-4 NB = 25741.7507 1-4 EEL = 340753.3088 VDWAALS = 217719.1123 EELEC = -2801581.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 85896.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526588.9701 EKtot = 532652.6388 EPtot = -2059241.6089 BOND = 22197.6080 ANGLE = 58444.7033 DIHED = 77473.0972 1-4 NB = 25721.1312 1-4 EEL = 340845.5283 VDWAALS = 217248.1103 EELEC = -2801171.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 85897.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526592.9223 EKtot = 532669.5268 EPtot = -2059262.4491 BOND = 22183.2160 ANGLE = 58429.3586 DIHED = 77494.6424 1-4 NB = 25510.9302 1-4 EEL = 340691.9726 VDWAALS = 217071.2163 EELEC = -2800643.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 85898.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526596.3076 EKtot = 532590.8030 EPtot = -2059187.1106 BOND = 22175.5350 ANGLE = 58499.7158 DIHED = 77322.6408 1-4 NB = 25593.4162 1-4 EEL = 340723.6060 VDWAALS = 218262.3334 EELEC = -2801764.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 85899.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526590.9524 EKtot = 533380.5722 EPtot = -2059971.5246 BOND = 22288.8908 ANGLE = 58715.7910 DIHED = 77305.4058 1-4 NB = 25489.6245 1-4 EEL = 340974.3997 VDWAALS = 216343.8083 EELEC = -2801089.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 85900.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526588.1032 EKtot = 532555.8244 EPtot = -2059143.9275 BOND = 22100.4518 ANGLE = 58263.6531 DIHED = 77349.5618 1-4 NB = 25744.3199 1-4 EEL = 341031.2846 VDWAALS = 216196.5872 EELEC = -2799829.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 85901.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526586.1920 EKtot = 533483.5294 EPtot = -2060069.7215 BOND = 21914.7323 ANGLE = 58858.2710 DIHED = 77332.6308 1-4 NB = 25662.0064 1-4 EEL = 340684.2813 VDWAALS = 217531.0895 EELEC = -2802052.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 85902.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526595.4991 EKtot = 533323.9778 EPtot = -2059919.4769 BOND = 22095.3496 ANGLE = 58557.3028 DIHED = 77402.0811 1-4 NB = 25613.0731 1-4 EEL = 340829.1407 VDWAALS = 217935.1734 EELEC = -2802351.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 85903.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526595.3266 EKtot = 533196.5981 EPtot = -2059791.9247 BOND = 22019.6387 ANGLE = 58706.5230 DIHED = 77514.2758 1-4 NB = 25732.3436 1-4 EEL = 340926.1506 VDWAALS = 218072.4245 EELEC = -2802763.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 85904.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526589.6731 EKtot = 532522.7991 EPtot = -2059112.4722 BOND = 22230.2804 ANGLE = 58541.7351 DIHED = 77328.6194 1-4 NB = 25694.6590 1-4 EEL = 341060.0611 VDWAALS = 215726.9870 EELEC = -2799694.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 85905.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526594.7953 EKtot = 532548.6981 EPtot = -2059143.4934 BOND = 21958.5234 ANGLE = 58623.1977 DIHED = 77500.6184 1-4 NB = 25734.5638 1-4 EEL = 341118.6562 VDWAALS = 215597.2188 EELEC = -2799676.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 85906.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526599.4330 EKtot = 533648.7975 EPtot = -2060248.2306 BOND = 22198.9333 ANGLE = 58326.7794 DIHED = 77294.1301 1-4 NB = 25742.5923 1-4 EEL = 341086.6772 VDWAALS = 216581.6096 EELEC = -2801478.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 85907.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526593.9249 EKtot = 532663.3385 EPtot = -2059257.2634 BOND = 22188.3952 ANGLE = 58830.1587 DIHED = 77375.8336 1-4 NB = 25684.5118 1-4 EEL = 340940.5030 VDWAALS = 217592.1918 EELEC = -2801868.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 85908.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526597.1585 EKtot = 532924.7923 EPtot = -2059521.9508 BOND = 22056.8853 ANGLE = 58477.7646 DIHED = 77534.0862 1-4 NB = 25756.6174 1-4 EEL = 341184.8784 VDWAALS = 217504.4411 EELEC = -2802036.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 85909.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526594.2187 EKtot = 533302.6673 EPtot = -2059896.8861 BOND = 21957.6337 ANGLE = 58530.5906 DIHED = 77496.7471 1-4 NB = 25633.2886 1-4 EEL = 340970.7530 VDWAALS = 218260.1338 EELEC = -2802746.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 85910.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526590.5663 EKtot = 532355.3262 EPtot = -2058945.8925 BOND = 22362.4920 ANGLE = 58627.9386 DIHED = 77554.7919 1-4 NB = 25499.2054 1-4 EEL = 341095.0367 VDWAALS = 216563.5680 EELEC = -2800648.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 85911.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526590.5930 EKtot = 532040.1601 EPtot = -2058630.7531 BOND = 22158.0485 ANGLE = 58558.0385 DIHED = 77509.7337 1-4 NB = 25593.4568 1-4 EEL = 340976.3308 VDWAALS = 217429.0674 EELEC = -2800855.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 85912.000 TEMP(K) = 349.26 PRESS = 0.0 Etot = -1526595.2774 EKtot = 534276.3612 EPtot = -2060871.6386 BOND = 21967.2842 ANGLE = 58310.2964 DIHED = 77347.3651 1-4 NB = 25794.4562 1-4 EEL = 341219.9935 VDWAALS = 217995.7088 EELEC = -2803506.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 85913.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526593.7326 EKtot = 532850.2910 EPtot = -2059444.0236 BOND = 21986.7988 ANGLE = 58516.9322 DIHED = 77541.8791 1-4 NB = 25707.8426 1-4 EEL = 340792.9120 VDWAALS = 215961.7936 EELEC = -2799952.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 85914.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526588.1437 EKtot = 532742.6034 EPtot = -2059330.7471 BOND = 22107.9109 ANGLE = 58627.8870 DIHED = 77255.3208 1-4 NB = 25721.3098 1-4 EEL = 341022.9425 VDWAALS = 217463.6267 EELEC = -2801529.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 85915.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526586.7806 EKtot = 532525.6720 EPtot = -2059112.4526 BOND = 22354.9616 ANGLE = 58700.4946 DIHED = 77424.5016 1-4 NB = 25568.4482 1-4 EEL = 340810.2361 VDWAALS = 216762.2971 EELEC = -2800733.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 85916.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526593.6392 EKtot = 533730.7249 EPtot = -2060324.3640 BOND = 21944.4719 ANGLE = 58372.2614 DIHED = 77334.6415 1-4 NB = 25728.0789 1-4 EEL = 341230.9623 VDWAALS = 216789.1691 EELEC = -2801723.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 85917.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526594.8229 EKtot = 532795.1562 EPtot = -2059389.9792 BOND = 22007.9477 ANGLE = 58715.1562 DIHED = 77566.0840 1-4 NB = 25746.6886 1-4 EEL = 341157.9208 VDWAALS = 217754.0388 EELEC = -2802337.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 85918.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526592.1172 EKtot = 532365.9432 EPtot = -2058958.0604 BOND = 22128.6084 ANGLE = 58423.2055 DIHED = 77507.2637 1-4 NB = 25700.0222 1-4 EEL = 340886.7835 VDWAALS = 216911.8340 EELEC = -2800515.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 85919.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526589.9887 EKtot = 533242.1187 EPtot = -2059832.1074 BOND = 22205.0722 ANGLE = 58509.6446 DIHED = 77255.0122 1-4 NB = 25714.6257 1-4 EEL = 340744.3509 VDWAALS = 217820.9314 EELEC = -2802081.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 85920.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526586.4337 EKtot = 532639.7176 EPtot = -2059226.1514 BOND = 22147.5750 ANGLE = 58318.8855 DIHED = 77490.9302 1-4 NB = 25729.4378 1-4 EEL = 340936.2134 VDWAALS = 217881.4379 EELEC = -2801730.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 85921.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526588.5274 EKtot = 532869.1167 EPtot = -2059457.6441 BOND = 22009.2490 ANGLE = 58642.4422 DIHED = 77337.5982 1-4 NB = 25720.5498 1-4 EEL = 340751.3057 VDWAALS = 217257.4410 EELEC = -2801176.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 85922.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526586.1847 EKtot = 532199.7564 EPtot = -2058785.9411 BOND = 22136.1434 ANGLE = 58556.7900 DIHED = 77455.1808 1-4 NB = 25615.3572 1-4 EEL = 340712.0584 VDWAALS = 216763.4464 EELEC = -2800024.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 85923.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526588.9181 EKtot = 532968.2663 EPtot = -2059557.1844 BOND = 22186.3380 ANGLE = 58783.7316 DIHED = 77383.1684 1-4 NB = 25522.3373 1-4 EEL = 340553.2650 VDWAALS = 218226.2674 EELEC = -2802212.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 85924.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526585.7909 EKtot = 532907.5854 EPtot = -2059493.3763 BOND = 22008.0538 ANGLE = 58579.3580 DIHED = 77295.8366 1-4 NB = 25645.3254 1-4 EEL = 340720.0197 VDWAALS = 217185.0128 EELEC = -2800926.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 85925.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526587.3000 EKtot = 532929.4993 EPtot = -2059516.7993 BOND = 22264.3203 ANGLE = 58498.0201 DIHED = 77184.0972 1-4 NB = 25711.6240 1-4 EEL = 341103.3966 VDWAALS = 217079.0311 EELEC = -2801357.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 85926.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526591.5086 EKtot = 532934.7900 EPtot = -2059526.2986 BOND = 22178.1132 ANGLE = 58492.7271 DIHED = 77285.2774 1-4 NB = 25696.1983 1-4 EEL = 340796.3313 VDWAALS = 217075.2279 EELEC = -2801050.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 85927.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526590.1642 EKtot = 533033.5329 EPtot = -2059623.6971 BOND = 22041.8083 ANGLE = 58721.5406 DIHED = 77357.0706 1-4 NB = 25677.3003 1-4 EEL = 341172.3761 VDWAALS = 217503.0982 EELEC = -2802096.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 85928.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526594.3395 EKtot = 533343.4445 EPtot = -2059937.7841 BOND = 21986.9563 ANGLE = 58584.4387 DIHED = 77401.1373 1-4 NB = 25848.6206 1-4 EEL = 341127.7731 VDWAALS = 217967.8797 EELEC = -2802854.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 85929.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526595.4333 EKtot = 533457.6160 EPtot = -2060053.0492 BOND = 21894.7833 ANGLE = 58835.6168 DIHED = 77449.3568 1-4 NB = 25603.1669 1-4 EEL = 340817.1124 VDWAALS = 217126.0873 EELEC = -2801779.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 85930.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526592.8960 EKtot = 532980.5834 EPtot = -2059573.4795 BOND = 22198.8138 ANGLE = 58217.7169 DIHED = 77567.1170 1-4 NB = 25640.7110 1-4 EEL = 341197.1877 VDWAALS = 216224.9993 EELEC = -2800620.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 85931.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526595.1146 EKtot = 533368.4994 EPtot = -2059963.6140 BOND = 22322.4635 ANGLE = 58244.0226 DIHED = 77449.9935 1-4 NB = 25587.0549 1-4 EEL = 340885.5947 VDWAALS = 216864.8020 EELEC = -2801317.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 85932.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526589.8138 EKtot = 533303.2906 EPtot = -2059893.1044 BOND = 21950.3202 ANGLE = 58429.0980 DIHED = 77276.5283 1-4 NB = 25743.7256 1-4 EEL = 341257.9713 VDWAALS = 216921.3762 EELEC = -2801472.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 85933.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526589.9316 EKtot = 533067.9977 EPtot = -2059657.9293 BOND = 22095.8017 ANGLE = 58308.6576 DIHED = 77246.9688 1-4 NB = 25621.3717 1-4 EEL = 341180.2025 VDWAALS = 216846.9285 EELEC = -2800957.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 85934.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526589.3711 EKtot = 533427.1656 EPtot = -2060016.5367 BOND = 22310.9382 ANGLE = 58342.6285 DIHED = 77251.7704 1-4 NB = 25608.4233 1-4 EEL = 340874.7242 VDWAALS = 216956.6986 EELEC = -2801361.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 85935.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526590.2464 EKtot = 532639.2347 EPtot = -2059229.4811 BOND = 22119.9336 ANGLE = 58485.7079 DIHED = 77308.8092 1-4 NB = 25809.8607 1-4 EEL = 341105.5047 VDWAALS = 217449.7922 EELEC = -2801509.0894 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) = 85936.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526594.3040 EKtot = 532918.0607 EPtot = -2059512.3647 BOND = 21998.9199 ANGLE = 58334.5541 DIHED = 77295.7868 1-4 NB = 25708.0995 1-4 EEL = 341147.0751 VDWAALS = 217607.5570 EELEC = -2801604.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 85937.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526591.1762 EKtot = 532240.3782 EPtot = -2058831.5544 BOND = 22123.0805 ANGLE = 58680.8977 DIHED = 77245.3540 1-4 NB = 25654.0341 1-4 EEL = 340932.3158 VDWAALS = 218391.4180 EELEC = -2801858.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 85938.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526592.2405 EKtot = 533882.8245 EPtot = -2060475.0650 BOND = 22245.5793 ANGLE = 58494.2578 DIHED = 77347.1443 1-4 NB = 25667.5489 1-4 EEL = 340905.2191 VDWAALS = 217888.7190 EELEC = -2803023.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 85939.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526592.2994 EKtot = 533082.4106 EPtot = -2059674.7099 BOND = 21981.6720 ANGLE = 58640.7646 DIHED = 77341.1178 1-4 NB = 25785.1529 1-4 EEL = 340936.6847 VDWAALS = 217035.3610 EELEC = -2801395.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 85940.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526590.7547 EKtot = 533187.5845 EPtot = -2059778.3392 BOND = 22368.1469 ANGLE = 58316.5800 DIHED = 77375.4014 1-4 NB = 25585.1258 1-4 EEL = 341076.3686 VDWAALS = 217300.5026 EELEC = -2801800.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 85941.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526587.8729 EKtot = 533187.5609 EPtot = -2059775.4338 BOND = 22120.1997 ANGLE = 58687.1273 DIHED = 77332.8361 1-4 NB = 25621.1094 1-4 EEL = 340950.5363 VDWAALS = 217145.8906 EELEC = -2801633.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 85942.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526596.2953 EKtot = 533737.1775 EPtot = -2060333.4727 BOND = 22181.8805 ANGLE = 58395.5442 DIHED = 77534.1225 1-4 NB = 25636.2509 1-4 EEL = 340754.3186 VDWAALS = 217032.6034 EELEC = -2801868.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 85943.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526587.9452 EKtot = 532526.0520 EPtot = -2059113.9972 BOND = 22044.4495 ANGLE = 58721.5879 DIHED = 77331.3907 1-4 NB = 25673.3683 1-4 EEL = 341032.0319 VDWAALS = 215752.9571 EELEC = -2799669.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 85944.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526584.5222 EKtot = 533185.7244 EPtot = -2059770.2466 BOND = 21840.3690 ANGLE = 58601.9662 DIHED = 77404.7222 1-4 NB = 25559.0535 1-4 EEL = 341114.8209 VDWAALS = 217795.7913 EELEC = -2802086.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 85945.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526584.8830 EKtot = 532509.1085 EPtot = -2059093.9916 BOND = 22276.1888 ANGLE = 58417.7987 DIHED = 77573.6774 1-4 NB = 25574.1222 1-4 EEL = 340672.9974 VDWAALS = 216889.8938 EELEC = -2800498.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 85946.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526587.7524 EKtot = 533846.7655 EPtot = -2060434.5179 BOND = 22302.6485 ANGLE = 58262.6175 DIHED = 77496.8796 1-4 NB = 25841.2175 1-4 EEL = 341014.2920 VDWAALS = 216840.0333 EELEC = -2802192.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 85947.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526591.1864 EKtot = 534040.1930 EPtot = -2060631.3794 BOND = 22124.6631 ANGLE = 58276.4845 DIHED = 77398.5850 1-4 NB = 25789.9482 1-4 EEL = 341277.5002 VDWAALS = 216090.6973 EELEC = -2801589.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 85948.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526590.1559 EKtot = 533411.3635 EPtot = -2060001.5195 BOND = 21847.0326 ANGLE = 58689.9352 DIHED = 77233.7082 1-4 NB = 25690.7886 1-4 EEL = 340802.1738 VDWAALS = 218463.2015 EELEC = -2802728.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 85949.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526585.2914 EKtot = 532424.7799 EPtot = -2059010.0714 BOND = 22188.8125 ANGLE = 58469.8581 DIHED = 77324.0953 1-4 NB = 25594.3972 1-4 EEL = 340936.9003 VDWAALS = 217578.1701 EELEC = -2801102.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 85950.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526594.4593 EKtot = 533370.3779 EPtot = -2059964.8373 BOND = 22168.5362 ANGLE = 58465.3191 DIHED = 77342.5148 1-4 NB = 25658.9812 1-4 EEL = 340740.4031 VDWAALS = 217498.5968 EELEC = -2801839.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 85951.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526588.0654 EKtot = 532769.5904 EPtot = -2059357.6558 BOND = 21868.4882 ANGLE = 58856.6399 DIHED = 77379.0104 1-4 NB = 25788.8022 1-4 EEL = 340928.7253 VDWAALS = 216898.9994 EELEC = -2801078.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 85952.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526592.5239 EKtot = 532887.7297 EPtot = -2059480.2536 BOND = 21946.4625 ANGLE = 58865.3990 DIHED = 77290.3456 1-4 NB = 25684.5023 1-4 EEL = 340851.4381 VDWAALS = 216627.7964 EELEC = -2800746.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 85953.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526586.4274 EKtot = 532641.8538 EPtot = -2059228.2813 BOND = 21959.5922 ANGLE = 58630.3532 DIHED = 77303.5477 1-4 NB = 25630.0805 1-4 EEL = 341024.5291 VDWAALS = 218505.1947 EELEC = -2802281.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 85954.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526586.2718 EKtot = 532842.3183 EPtot = -2059428.5901 BOND = 22279.3592 ANGLE = 58514.2860 DIHED = 77112.8619 1-4 NB = 25677.7538 1-4 EEL = 340891.8082 VDWAALS = 218063.6102 EELEC = -2801968.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 85955.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526593.3389 EKtot = 533872.7160 EPtot = -2060466.0549 BOND = 22198.7006 ANGLE = 58813.0495 DIHED = 77216.7300 1-4 NB = 25707.1579 1-4 EEL = 340756.8098 VDWAALS = 218767.6873 EELEC = -2803926.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 85956.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526591.6573 EKtot = 532186.1856 EPtot = -2058777.8429 BOND = 21902.0123 ANGLE = 58613.9339 DIHED = 77555.1363 1-4 NB = 25730.9322 1-4 EEL = 341194.2962 VDWAALS = 217009.7462 EELEC = -2800783.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 85957.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526587.0491 EKtot = 533229.5936 EPtot = -2059816.6426 BOND = 22267.9740 ANGLE = 58557.4471 DIHED = 77416.5105 1-4 NB = 25628.0733 1-4 EEL = 340843.7248 VDWAALS = 216367.7149 EELEC = -2800898.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 85958.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526592.9165 EKtot = 533036.2505 EPtot = -2059629.1670 BOND = 22171.0762 ANGLE = 58361.1499 DIHED = 77350.3861 1-4 NB = 25835.6468 1-4 EEL = 340887.5982 VDWAALS = 217925.7499 EELEC = -2802160.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 85959.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526591.4854 EKtot = 532483.3868 EPtot = -2059074.8722 BOND = 22194.1712 ANGLE = 58754.7498 DIHED = 77170.9231 1-4 NB = 25686.8158 1-4 EEL = 340998.8067 VDWAALS = 217607.0597 EELEC = -2801487.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 85960.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526592.6036 EKtot = 533755.8642 EPtot = -2060348.4678 BOND = 22134.8741 ANGLE = 58477.8544 DIHED = 77331.4678 1-4 NB = 25591.4085 1-4 EEL = 340525.9693 VDWAALS = 215963.4005 EELEC = -2800373.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 85961.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526595.8715 EKtot = 534208.0910 EPtot = -2060803.9625 BOND = 22006.3098 ANGLE = 58455.9330 DIHED = 77302.4673 1-4 NB = 25633.2523 1-4 EEL = 341145.6702 VDWAALS = 217530.9972 EELEC = -2802878.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 85962.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526591.1029 EKtot = 532997.2292 EPtot = -2059588.3321 BOND = 22217.2480 ANGLE = 58661.6823 DIHED = 77473.5884 1-4 NB = 25556.6337 1-4 EEL = 340928.9008 VDWAALS = 216493.2065 EELEC = -2800919.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 85963.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526596.0663 EKtot = 533278.6805 EPtot = -2059874.7468 BOND = 22122.0846 ANGLE = 58385.2185 DIHED = 77268.0793 1-4 NB = 25652.5320 1-4 EEL = 341231.8854 VDWAALS = 217215.2629 EELEC = -2801749.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 85964.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526588.1861 EKtot = 532408.1047 EPtot = -2058996.2908 BOND = 21955.7752 ANGLE = 58851.9360 DIHED = 77374.2798 1-4 NB = 25656.0946 1-4 EEL = 340844.2590 VDWAALS = 216721.3766 EELEC = -2800400.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 85965.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526588.5687 EKtot = 532334.0575 EPtot = -2058922.6262 BOND = 22039.2569 ANGLE = 58586.1126 DIHED = 77340.9478 1-4 NB = 25692.0455 1-4 EEL = 340779.7854 VDWAALS = 216721.2748 EELEC = -2800082.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 85966.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526590.5233 EKtot = 533530.4353 EPtot = -2060120.9586 BOND = 22125.0350 ANGLE = 58779.4290 DIHED = 77295.0006 1-4 NB = 25753.4739 1-4 EEL = 341095.2865 VDWAALS = 217176.8207 EELEC = -2802346.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 85967.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526588.1967 EKtot = 533117.2862 EPtot = -2059705.4829 BOND = 22214.9319 ANGLE = 58517.3804 DIHED = 77238.4994 1-4 NB = 25614.2761 1-4 EEL = 340592.0811 VDWAALS = 218012.9036 EELEC = -2801895.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 85968.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526593.6613 EKtot = 533111.4404 EPtot = -2059705.1017 BOND = 21896.4378 ANGLE = 58889.3687 DIHED = 77386.6880 1-4 NB = 25594.7111 1-4 EEL = 340935.5447 VDWAALS = 217882.3905 EELEC = -2802290.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 85969.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526594.2896 EKtot = 532782.8628 EPtot = -2059377.1524 BOND = 21877.9324 ANGLE = 58154.7101 DIHED = 77577.7950 1-4 NB = 25830.4674 1-4 EEL = 341039.7276 VDWAALS = 217530.8321 EELEC = -2801388.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 85970.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526592.5051 EKtot = 532756.9720 EPtot = -2059349.4771 BOND = 22079.7980 ANGLE = 58462.1816 DIHED = 77427.2349 1-4 NB = 25634.3089 1-4 EEL = 340953.5768 VDWAALS = 216699.6609 EELEC = -2800606.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 85971.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526589.8338 EKtot = 533386.6602 EPtot = -2059976.4940 BOND = 22000.2403 ANGLE = 58177.9569 DIHED = 77549.9850 1-4 NB = 25605.2736 1-4 EEL = 340941.7287 VDWAALS = 218158.1211 EELEC = -2802409.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 85972.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526583.0664 EKtot = 532213.8633 EPtot = -2058796.9297 BOND = 22082.4110 ANGLE = 58703.5971 DIHED = 77415.0568 1-4 NB = 25620.2880 1-4 EEL = 340861.8937 VDWAALS = 216561.8617 EELEC = -2800042.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 85973.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526589.5324 EKtot = 533168.4734 EPtot = -2059758.0058 BOND = 22068.7739 ANGLE = 58481.5482 DIHED = 77360.7066 1-4 NB = 25695.7764 1-4 EEL = 340868.8444 VDWAALS = 216755.6063 EELEC = -2800989.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 85974.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526591.0500 EKtot = 532727.3902 EPtot = -2059318.4402 BOND = 22300.4076 ANGLE = 58802.9390 DIHED = 77578.5957 1-4 NB = 25605.5461 1-4 EEL = 340867.2564 VDWAALS = 217463.4051 EELEC = -2801936.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 85975.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526589.7316 EKtot = 533213.9412 EPtot = -2059803.6728 BOND = 22094.0588 ANGLE = 58748.5250 DIHED = 77542.5884 1-4 NB = 25684.7791 1-4 EEL = 340944.0600 VDWAALS = 216931.1427 EELEC = -2801748.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 85976.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526587.7871 EKtot = 532870.1943 EPtot = -2059457.9813 BOND = 22124.4380 ANGLE = 58462.1842 DIHED = 77516.8984 1-4 NB = 25643.3649 1-4 EEL = 340749.9029 VDWAALS = 217371.0489 EELEC = -2801325.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 85977.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526591.4729 EKtot = 533530.0938 EPtot = -2060121.5667 BOND = 22161.9119 ANGLE = 58240.8502 DIHED = 77456.8091 1-4 NB = 25551.8337 1-4 EEL = 340815.2968 VDWAALS = 218598.3017 EELEC = -2802946.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 85978.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526590.2586 EKtot = 533093.5465 EPtot = -2059683.8051 BOND = 21856.2633 ANGLE = 58560.1003 DIHED = 77581.1027 1-4 NB = 25692.8425 1-4 EEL = 340855.4550 VDWAALS = 217450.0428 EELEC = -2801679.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 85979.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526584.0851 EKtot = 533458.1486 EPtot = -2060042.2338 BOND = 21976.2484 ANGLE = 58318.2331 DIHED = 77529.4999 1-4 NB = 25519.2636 1-4 EEL = 341025.7081 VDWAALS = 217677.6965 EELEC = -2802088.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 85980.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526590.1673 EKtot = 533685.2374 EPtot = -2060275.4047 BOND = 22174.4809 ANGLE = 58255.0577 DIHED = 77415.7154 1-4 NB = 25639.4346 1-4 EEL = 340968.6875 VDWAALS = 217460.8046 EELEC = -2802189.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 85981.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526586.0894 EKtot = 532220.1249 EPtot = -2058806.2143 BOND = 21987.7365 ANGLE = 58604.5886 DIHED = 77465.5927 1-4 NB = 25759.3968 1-4 EEL = 341166.5357 VDWAALS = 218372.7515 EELEC = -2802162.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 85982.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526584.5235 EKtot = 532693.0740 EPtot = -2059277.5976 BOND = 22242.6467 ANGLE = 58225.0133 DIHED = 77432.5124 1-4 NB = 25592.1681 1-4 EEL = 340783.9416 VDWAALS = 218489.9863 EELEC = -2802043.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 85983.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526586.7284 EKtot = 533725.3284 EPtot = -2060312.0568 BOND = 22021.1604 ANGLE = 58642.0226 DIHED = 77512.8397 1-4 NB = 25693.9485 1-4 EEL = 340660.0110 VDWAALS = 217548.5596 EELEC = -2802390.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 85984.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526590.6306 EKtot = 533683.6169 EPtot = -2060274.2475 BOND = 22030.9124 ANGLE = 58434.2378 DIHED = 77286.3336 1-4 NB = 25548.4645 1-4 EEL = 340814.1488 VDWAALS = 217288.5391 EELEC = -2801676.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 85985.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526589.1986 EKtot = 532544.2145 EPtot = -2059133.4131 BOND = 21953.7895 ANGLE = 58548.6989 DIHED = 77357.3080 1-4 NB = 25620.6373 1-4 EEL = 341109.6941 VDWAALS = 216794.7873 EELEC = -2800518.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 85986.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526586.9480 EKtot = 532069.3652 EPtot = -2058656.3133 BOND = 22216.4771 ANGLE = 58510.1457 DIHED = 77412.5223 1-4 NB = 25691.0889 1-4 EEL = 341053.8992 VDWAALS = 216774.4801 EELEC = -2800314.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 85987.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526593.0531 EKtot = 532731.1351 EPtot = -2059324.1881 BOND = 22130.8298 ANGLE = 58568.2287 DIHED = 77375.0578 1-4 NB = 25644.3833 1-4 EEL = 340676.6607 VDWAALS = 217014.8108 EELEC = -2800734.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 85988.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526589.5742 EKtot = 532400.6154 EPtot = -2058990.1896 BOND = 22142.3864 ANGLE = 58545.8265 DIHED = 77603.3861 1-4 NB = 25655.4110 1-4 EEL = 340703.3488 VDWAALS = 217378.3753 EELEC = -2801018.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 85989.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526592.3914 EKtot = 533413.2610 EPtot = -2060005.6524 BOND = 21924.2358 ANGLE = 58384.1954 DIHED = 77423.1145 1-4 NB = 25800.6455 1-4 EEL = 341015.0338 VDWAALS = 216895.8926 EELEC = -2801448.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 85990.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526591.9236 EKtot = 532887.1945 EPtot = -2059479.1182 BOND = 21991.1532 ANGLE = 58308.7120 DIHED = 77393.8033 1-4 NB = 25781.1174 1-4 EEL = 341096.0286 VDWAALS = 217276.2318 EELEC = -2801326.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 85991.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526586.5572 EKtot = 532902.1376 EPtot = -2059488.6948 BOND = 21966.1501 ANGLE = 58587.8865 DIHED = 77391.9704 1-4 NB = 25717.9255 1-4 EEL = 340716.8116 VDWAALS = 216264.2866 EELEC = -2800133.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 85992.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526589.4237 EKtot = 533348.4634 EPtot = -2059937.8871 BOND = 22026.4277 ANGLE = 58633.9655 DIHED = 77401.5858 1-4 NB = 25622.6497 1-4 EEL = 340600.7908 VDWAALS = 217956.9077 EELEC = -2802180.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 85993.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526585.2172 EKtot = 531765.1737 EPtot = -2058350.3909 BOND = 22086.1464 ANGLE = 58579.7961 DIHED = 77279.2171 1-4 NB = 25690.0400 1-4 EEL = 340823.1088 VDWAALS = 216386.2604 EELEC = -2799194.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 85994.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526583.9033 EKtot = 532395.9302 EPtot = -2058979.8334 BOND = 22067.8835 ANGLE = 58648.4454 DIHED = 77382.8473 1-4 NB = 25705.2870 1-4 EEL = 341059.1274 VDWAALS = 217012.0429 EELEC = -2800855.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 85995.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526587.4478 EKtot = 532844.2356 EPtot = -2059431.6834 BOND = 22219.0744 ANGLE = 58299.4832 DIHED = 77388.3375 1-4 NB = 25686.2900 1-4 EEL = 340938.6137 VDWAALS = 217761.6193 EELEC = -2801725.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 85996.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526590.2962 EKtot = 533155.9858 EPtot = -2059746.2820 BOND = 21980.6881 ANGLE = 58607.4306 DIHED = 77348.9836 1-4 NB = 25732.1687 1-4 EEL = 340873.7556 VDWAALS = 218384.6460 EELEC = -2802673.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 85997.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526592.3964 EKtot = 533132.1327 EPtot = -2059724.5292 BOND = 21957.1092 ANGLE = 58653.7747 DIHED = 77200.6773 1-4 NB = 25802.4375 1-4 EEL = 341172.3635 VDWAALS = 217938.8768 EELEC = -2802449.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 85998.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526582.1191 EKtot = 532542.6718 EPtot = -2059124.7910 BOND = 22143.2552 ANGLE = 58868.7208 DIHED = 77334.4616 1-4 NB = 25650.7182 1-4 EEL = 340872.5160 VDWAALS = 216521.6504 EELEC = -2800516.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 85999.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526586.5180 EKtot = 533096.0644 EPtot = -2059682.5823 BOND = 22322.3117 ANGLE = 58561.2260 DIHED = 77445.2810 1-4 NB = 25522.8977 1-4 EEL = 340609.4038 VDWAALS = 217906.3752 EELEC = -2802050.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 86000.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526586.9005 EKtot = 532559.2192 EPtot = -2059146.1197 BOND = 21965.7720 ANGLE = 58616.5227 DIHED = 77241.3258 1-4 NB = 25681.8569 1-4 EEL = 341086.4980 VDWAALS = 217538.2185 EELEC = -2801276.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 86001.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526579.9115 EKtot = 532709.7310 EPtot = -2059289.6424 BOND = 22035.3319 ANGLE = 58553.4952 DIHED = 77283.4400 1-4 NB = 25690.9988 1-4 EEL = 340746.8154 VDWAALS = 217037.8081 EELEC = -2800637.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 86002.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526591.2768 EKtot = 532844.1994 EPtot = -2059435.4762 BOND = 21945.0136 ANGLE = 58068.7598 DIHED = 77275.3311 1-4 NB = 25766.1222 1-4 EEL = 341256.7850 VDWAALS = 216479.7388 EELEC = -2800227.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 86003.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526592.3340 EKtot = 533063.3060 EPtot = -2059655.6399 BOND = 22088.7067 ANGLE = 58078.2041 DIHED = 77197.9578 1-4 NB = 25589.7572 1-4 EEL = 340639.7459 VDWAALS = 218448.6167 EELEC = -2801698.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 86004.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526594.0178 EKtot = 533258.8060 EPtot = -2059852.8239 BOND = 22073.0905 ANGLE = 58192.9870 DIHED = 77544.0650 1-4 NB = 25562.7152 1-4 EEL = 340867.7194 VDWAALS = 217619.5579 EELEC = -2801712.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 86005.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526591.7455 EKtot = 532591.7104 EPtot = -2059183.4559 BOND = 22163.2259 ANGLE = 58618.2397 DIHED = 77450.6541 1-4 NB = 25637.9638 1-4 EEL = 340676.9697 VDWAALS = 217926.0137 EELEC = -2801656.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 86006.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526587.7218 EKtot = 533229.9616 EPtot = -2059817.6835 BOND = 21986.4168 ANGLE = 58381.8785 DIHED = 77319.3794 1-4 NB = 25654.8472 1-4 EEL = 341115.0808 VDWAALS = 218259.7906 EELEC = -2802535.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 86007.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526588.9437 EKtot = 532340.9953 EPtot = -2058929.9391 BOND = 21939.8158 ANGLE = 58422.7782 DIHED = 77352.0063 1-4 NB = 25688.0372 1-4 EEL = 341010.5042 VDWAALS = 218205.0768 EELEC = -2801548.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 86008.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526588.5436 EKtot = 532745.4936 EPtot = -2059334.0371 BOND = 21967.5226 ANGLE = 58568.4090 DIHED = 77193.3108 1-4 NB = 25721.1822 1-4 EEL = 341155.1871 VDWAALS = 216434.7593 EELEC = -2800374.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 86009.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526582.5944 EKtot = 533155.5599 EPtot = -2059738.1543 BOND = 21963.4564 ANGLE = 58834.7980 DIHED = 77304.9023 1-4 NB = 25608.6775 1-4 EEL = 340693.5696 VDWAALS = 216285.5838 EELEC = -2800429.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 86010.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526584.7114 EKtot = 533120.1619 EPtot = -2059704.8733 BOND = 22151.5474 ANGLE = 58679.0332 DIHED = 77366.6933 1-4 NB = 25414.8735 1-4 EEL = 340727.6895 VDWAALS = 217854.0751 EELEC = -2801898.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 86011.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526585.6787 EKtot = 532496.2922 EPtot = -2059081.9709 BOND = 21914.1458 ANGLE = 58769.0364 DIHED = 77468.0432 1-4 NB = 25570.1193 1-4 EEL = 340607.3651 VDWAALS = 216266.2327 EELEC = -2799676.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 86012.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526589.7199 EKtot = 532372.3477 EPtot = -2058962.0676 BOND = 21965.0104 ANGLE = 58418.0843 DIHED = 77206.0069 1-4 NB = 25677.7308 1-4 EEL = 340953.9976 VDWAALS = 216871.8784 EELEC = -2800054.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 86013.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526592.7939 EKtot = 532905.5333 EPtot = -2059498.3272 BOND = 21939.5276 ANGLE = 58484.4496 DIHED = 77312.8684 1-4 NB = 25739.7680 1-4 EEL = 341065.1161 VDWAALS = 217469.1870 EELEC = -2801509.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 86014.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526595.6169 EKtot = 532696.2921 EPtot = -2059291.9090 BOND = 21898.5074 ANGLE = 58470.4496 DIHED = 77339.8367 1-4 NB = 25696.6720 1-4 EEL = 340747.3373 VDWAALS = 216592.9980 EELEC = -2800037.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 86015.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526592.4052 EKtot = 533123.7826 EPtot = -2059716.1878 BOND = 21958.7101 ANGLE = 58620.0420 DIHED = 77284.7632 1-4 NB = 25714.0987 1-4 EEL = 340990.7197 VDWAALS = 217301.2664 EELEC = -2801585.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 86016.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526590.9229 EKtot = 532240.5590 EPtot = -2058831.4819 BOND = 21979.6764 ANGLE = 58538.2005 DIHED = 77364.1147 1-4 NB = 25749.5795 1-4 EEL = 341149.0184 VDWAALS = 216390.4253 EELEC = -2800002.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 86017.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526595.3153 EKtot = 533308.1007 EPtot = -2059903.4160 BOND = 21859.4343 ANGLE = 58329.9596 DIHED = 77214.9781 1-4 NB = 25788.8774 1-4 EEL = 341024.1481 VDWAALS = 216615.7477 EELEC = -2800736.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 86018.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526589.6836 EKtot = 532625.7930 EPtot = -2059215.4766 BOND = 22028.2666 ANGLE = 58137.5137 DIHED = 77488.5491 1-4 NB = 25665.0881 1-4 EEL = 341006.9833 VDWAALS = 215925.1119 EELEC = -2799466.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 86019.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526586.5311 EKtot = 533931.6231 EPtot = -2060518.1542 BOND = 21949.6303 ANGLE = 58562.2501 DIHED = 77331.6399 1-4 NB = 25699.0536 1-4 EEL = 341313.4666 VDWAALS = 216252.4004 EELEC = -2801626.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 86020.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526585.2517 EKtot = 532804.4376 EPtot = -2059389.6893 BOND = 22064.6141 ANGLE = 58654.9047 DIHED = 77350.2284 1-4 NB = 25518.1602 1-4 EEL = 340774.3134 VDWAALS = 216890.9898 EELEC = -2800642.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 86021.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526587.7289 EKtot = 533420.6813 EPtot = -2060008.4102 BOND = 21983.2092 ANGLE = 58452.6482 DIHED = 77424.2167 1-4 NB = 25656.4119 1-4 EEL = 340989.4744 VDWAALS = 217060.5433 EELEC = -2801574.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 86022.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526589.4413 EKtot = 533501.9114 EPtot = -2060091.3528 BOND = 22065.8961 ANGLE = 58444.3491 DIHED = 77325.0036 1-4 NB = 25637.4380 1-4 EEL = 340767.2706 VDWAALS = 216277.4695 EELEC = -2800608.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 86023.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526586.0199 EKtot = 532129.0090 EPtot = -2058715.0289 BOND = 22075.3354 ANGLE = 58716.5573 DIHED = 77373.8994 1-4 NB = 25773.2802 1-4 EEL = 341012.9644 VDWAALS = 216007.3290 EELEC = -2799674.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 86024.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526593.0859 EKtot = 533052.3536 EPtot = -2059645.4395 BOND = 21997.6771 ANGLE = 58505.2008 DIHED = 77404.7851 1-4 NB = 25618.9581 1-4 EEL = 341032.7292 VDWAALS = 217507.4546 EELEC = -2801712.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 86025.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526588.8636 EKtot = 533567.9298 EPtot = -2060156.7934 BOND = 22113.6872 ANGLE = 58525.2635 DIHED = 77233.6685 1-4 NB = 25636.3041 1-4 EEL = 340972.1653 VDWAALS = 217567.9866 EELEC = -2802205.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 86026.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526588.8013 EKtot = 532983.2776 EPtot = -2059572.0788 BOND = 22060.5145 ANGLE = 58302.7145 DIHED = 77410.2031 1-4 NB = 25688.3462 1-4 EEL = 341032.3045 VDWAALS = 216756.4682 EELEC = -2800822.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 86027.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526586.6420 EKtot = 532934.2255 EPtot = -2059520.8676 BOND = 22163.7528 ANGLE = 58386.0639 DIHED = 77383.1223 1-4 NB = 25587.4102 1-4 EEL = 340865.7047 VDWAALS = 217868.3551 EELEC = -2801775.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 86028.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526581.8626 EKtot = 533060.5666 EPtot = -2059642.4292 BOND = 22181.2120 ANGLE = 58518.1169 DIHED = 77274.4783 1-4 NB = 25662.3745 1-4 EEL = 341086.7221 VDWAALS = 217304.4481 EELEC = -2801669.7811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 86029.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526586.6063 EKtot = 532966.0350 EPtot = -2059552.6413 BOND = 21986.1802 ANGLE = 58559.9770 DIHED = 77368.3615 1-4 NB = 25582.3044 1-4 EEL = 341123.0102 VDWAALS = 217942.1074 EELEC = -2802114.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 86030.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526583.6321 EKtot = 533548.1595 EPtot = -2060131.7916 BOND = 22160.4459 ANGLE = 58665.0864 DIHED = 77304.8828 1-4 NB = 25701.7025 1-4 EEL = 340865.5747 VDWAALS = 216152.7220 EELEC = -2800982.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 86031.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526591.9304 EKtot = 533349.6054 EPtot = -2059941.5357 BOND = 21893.7057 ANGLE = 58304.1543 DIHED = 77342.9736 1-4 NB = 25667.0032 1-4 EEL = 341256.9686 VDWAALS = 216581.8899 EELEC = -2800988.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 86032.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526585.0224 EKtot = 532771.4063 EPtot = -2059356.4288 BOND = 22102.5201 ANGLE = 58603.6674 DIHED = 77289.0751 1-4 NB = 25604.0416 1-4 EEL = 341127.8463 VDWAALS = 217219.7087 EELEC = -2801303.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 86033.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526586.5128 EKtot = 533338.6244 EPtot = -2059925.1372 BOND = 22272.5942 ANGLE = 58544.9896 DIHED = 77404.6029 1-4 NB = 25532.0932 1-4 EEL = 340704.4982 VDWAALS = 216482.8350 EELEC = -2800866.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 86034.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526596.2735 EKtot = 533184.4158 EPtot = -2059780.6892 BOND = 22200.9332 ANGLE = 58662.6216 DIHED = 77285.3954 1-4 NB = 25667.3007 1-4 EEL = 341146.7415 VDWAALS = 216750.8985 EELEC = -2801494.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 86035.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526583.8994 EKtot = 532103.6418 EPtot = -2058687.5413 BOND = 22410.3334 ANGLE = 58579.9737 DIHED = 77199.7669 1-4 NB = 25638.0908 1-4 EEL = 340978.5708 VDWAALS = 216459.9140 EELEC = -2799954.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 86036.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526600.4745 EKtot = 534130.9176 EPtot = -2060731.3921 BOND = 21836.4604 ANGLE = 58497.6725 DIHED = 77289.9542 1-4 NB = 25828.0857 1-4 EEL = 341364.7397 VDWAALS = 216442.8535 EELEC = -2801991.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 86037.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526585.8536 EKtot = 532963.5649 EPtot = -2059549.4185 BOND = 22088.7210 ANGLE = 58655.5945 DIHED = 77237.9565 1-4 NB = 25721.5260 1-4 EEL = 341141.3006 VDWAALS = 216358.6840 EELEC = -2800753.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 86038.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526583.1233 EKtot = 532387.2655 EPtot = -2058970.3888 BOND = 22110.7383 ANGLE = 58885.3806 DIHED = 77329.4384 1-4 NB = 25683.1811 1-4 EEL = 341109.8077 VDWAALS = 217876.1156 EELEC = -2801965.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 86039.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526588.4899 EKtot = 533573.2363 EPtot = -2060161.7262 BOND = 22067.4672 ANGLE = 58417.8875 DIHED = 77235.4970 1-4 NB = 25669.7510 1-4 EEL = 341081.2777 VDWAALS = 217261.0776 EELEC = -2801894.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 86040.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526583.3434 EKtot = 533064.7173 EPtot = -2059648.0607 BOND = 22094.9231 ANGLE = 58581.2587 DIHED = 77313.3485 1-4 NB = 25695.1988 1-4 EEL = 341055.5532 VDWAALS = 217163.8533 EELEC = -2801552.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 86041.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526581.1036 EKtot = 532247.3823 EPtot = -2058828.4859 BOND = 22181.2591 ANGLE = 58682.1266 DIHED = 77347.7362 1-4 NB = 25655.4527 1-4 EEL = 341218.8667 VDWAALS = 215411.6814 EELEC = -2799325.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 86042.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526595.9637 EKtot = 533412.2733 EPtot = -2060008.2370 BOND = 21849.8619 ANGLE = 58673.4032 DIHED = 77426.6257 1-4 NB = 25685.9602 1-4 EEL = 341136.9734 VDWAALS = 216051.1459 EELEC = -2800832.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 86043.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526587.2910 EKtot = 532900.2541 EPtot = -2059487.5451 BOND = 21947.0247 ANGLE = 58570.2113 DIHED = 77226.2957 1-4 NB = 25558.2093 1-4 EEL = 340827.6671 VDWAALS = 217138.6156 EELEC = -2800755.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 86044.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526592.7832 EKtot = 533160.9782 EPtot = -2059753.7615 BOND = 21918.7167 ANGLE = 58199.6956 DIHED = 77360.7990 1-4 NB = 25784.1548 1-4 EEL = 341204.5301 VDWAALS = 217265.4701 EELEC = -2801487.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 86045.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526591.9658 EKtot = 532941.5074 EPtot = -2059533.4733 BOND = 22055.6795 ANGLE = 58298.0719 DIHED = 77475.5302 1-4 NB = 25657.8538 1-4 EEL = 341069.0184 VDWAALS = 217804.6948 EELEC = -2801894.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 86046.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526586.4890 EKtot = 533594.3062 EPtot = -2060180.7953 BOND = 21934.0164 ANGLE = 58521.6561 DIHED = 77371.2543 1-4 NB = 25770.4757 1-4 EEL = 341098.8894 VDWAALS = 216422.5063 EELEC = -2801299.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 86047.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526592.9491 EKtot = 532223.7914 EPtot = -2058816.7404 BOND = 22090.6466 ANGLE = 58816.6950 DIHED = 77377.0672 1-4 NB = 25786.8626 1-4 EEL = 341007.2625 VDWAALS = 218478.2309 EELEC = -2802373.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 86048.000 TEMP(K) = 349.38 PRESS = 0.0 Etot = -1526592.5469 EKtot = 534451.7989 EPtot = -2061044.3458 BOND = 22100.7854 ANGLE = 58514.9485 DIHED = 77136.6251 1-4 NB = 25693.6977 1-4 EEL = 340902.7288 VDWAALS = 217030.4171 EELEC = -2802423.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 86049.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526588.9091 EKtot = 532951.1087 EPtot = -2059540.0178 BOND = 22057.2333 ANGLE = 58330.0318 DIHED = 77414.5672 1-4 NB = 25740.2862 1-4 EEL = 341128.1077 VDWAALS = 216595.3830 EELEC = -2800805.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 86050.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526582.0168 EKtot = 533055.2843 EPtot = -2059637.3011 BOND = 22142.7214 ANGLE = 58677.4225 DIHED = 77241.2936 1-4 NB = 25756.4940 1-4 EEL = 341211.4463 VDWAALS = 216530.4984 EELEC = -2801197.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 86051.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526594.4829 EKtot = 533031.8163 EPtot = -2059626.2992 BOND = 22174.1475 ANGLE = 58269.0038 DIHED = 77139.7309 1-4 NB = 25653.8808 1-4 EEL = 340927.5494 VDWAALS = 215799.3975 EELEC = -2799590.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 86052.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526585.0265 EKtot = 533176.2958 EPtot = -2059761.3224 BOND = 22028.5967 ANGLE = 58748.2036 DIHED = 77264.7938 1-4 NB = 25690.3500 1-4 EEL = 341170.7549 VDWAALS = 217988.8586 EELEC = -2802652.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 86053.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526594.1954 EKtot = 533012.1694 EPtot = -2059606.3649 BOND = 21979.0847 ANGLE = 58619.8569 DIHED = 77503.3329 1-4 NB = 25766.3895 1-4 EEL = 341093.2221 VDWAALS = 217717.5159 EELEC = -2802285.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 86054.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526593.2084 EKtot = 533596.0150 EPtot = -2060189.2234 BOND = 22121.1747 ANGLE = 58659.9772 DIHED = 77504.5622 1-4 NB = 25783.4013 1-4 EEL = 340881.1982 VDWAALS = 216826.7968 EELEC = -2801966.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 86055.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526585.9469 EKtot = 532890.2120 EPtot = -2059476.1589 BOND = 22244.0110 ANGLE = 58499.0732 DIHED = 77356.6181 1-4 NB = 25764.6942 1-4 EEL = 341086.1959 VDWAALS = 217817.7306 EELEC = -2802244.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 86056.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526589.5024 EKtot = 533779.2198 EPtot = -2060368.7222 BOND = 21908.4456 ANGLE = 58769.2171 DIHED = 77429.7689 1-4 NB = 25711.0403 1-4 EEL = 341125.1798 VDWAALS = 217400.8586 EELEC = -2802713.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 86057.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526593.3543 EKtot = 533331.5584 EPtot = -2059924.9127 BOND = 22332.4232 ANGLE = 58552.1252 DIHED = 77417.7816 1-4 NB = 25768.0936 1-4 EEL = 341101.3294 VDWAALS = 217627.0412 EELEC = -2802723.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 86058.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526593.9787 EKtot = 532769.2517 EPtot = -2059363.2304 BOND = 21973.6784 ANGLE = 58414.6008 DIHED = 77580.4507 1-4 NB = 25670.6946 1-4 EEL = 341370.5623 VDWAALS = 218290.4646 EELEC = -2802663.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 86059.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526593.5497 EKtot = 532781.0766 EPtot = -2059374.6263 BOND = 22274.3156 ANGLE = 58374.7805 DIHED = 77513.2581 1-4 NB = 25594.1492 1-4 EEL = 340689.7236 VDWAALS = 217373.3188 EELEC = -2801194.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 86060.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526596.4759 EKtot = 533182.8622 EPtot = -2059779.3381 BOND = 22029.6689 ANGLE = 58301.7258 DIHED = 77316.1377 1-4 NB = 25637.1717 1-4 EEL = 340867.6453 VDWAALS = 216758.3617 EELEC = -2800690.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 86061.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526587.3902 EKtot = 533188.9165 EPtot = -2059776.3066 BOND = 21987.6132 ANGLE = 58556.1143 DIHED = 77253.1884 1-4 NB = 25619.6697 1-4 EEL = 340948.4109 VDWAALS = 216870.8703 EELEC = -2801012.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 86062.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526585.3899 EKtot = 532517.9834 EPtot = -2059103.3733 BOND = 22102.3927 ANGLE = 58451.0686 DIHED = 77356.7902 1-4 NB = 25756.8981 1-4 EEL = 340984.3326 VDWAALS = 217773.9811 EELEC = -2801528.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 86063.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526588.7696 EKtot = 533267.8013 EPtot = -2059856.5709 BOND = 22035.1144 ANGLE = 58414.9249 DIHED = 77285.4569 1-4 NB = 25654.6723 1-4 EEL = 341023.7565 VDWAALS = 216516.0252 EELEC = -2800786.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 86064.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526589.3670 EKtot = 533350.7606 EPtot = -2059940.1275 BOND = 22152.9842 ANGLE = 58473.0411 DIHED = 77588.0579 1-4 NB = 25719.7003 1-4 EEL = 340847.3983 VDWAALS = 217169.7792 EELEC = -2801891.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 86065.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526587.5469 EKtot = 533029.2148 EPtot = -2059616.7618 BOND = 22012.5515 ANGLE = 58462.7399 DIHED = 77378.3732 1-4 NB = 25608.6803 1-4 EEL = 340875.7418 VDWAALS = 216982.0097 EELEC = -2800936.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 86066.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526590.3152 EKtot = 532636.0834 EPtot = -2059226.3986 BOND = 22236.5709 ANGLE = 58508.5076 DIHED = 77446.0900 1-4 NB = 25677.5759 1-4 EEL = 340863.9667 VDWAALS = 216835.6357 EELEC = -2800794.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 86067.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526592.8136 EKtot = 533378.3799 EPtot = -2059971.1936 BOND = 22177.5928 ANGLE = 58560.1425 DIHED = 77172.2563 1-4 NB = 25694.2106 1-4 EEL = 340984.3993 VDWAALS = 216415.5129 EELEC = -2800975.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 86068.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526594.2089 EKtot = 533356.5399 EPtot = -2059950.7488 BOND = 21959.1639 ANGLE = 58661.6170 DIHED = 77109.7169 1-4 NB = 25701.6956 1-4 EEL = 341085.0646 VDWAALS = 216694.3671 EELEC = -2801162.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 86069.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526586.4412 EKtot = 532758.4295 EPtot = -2059344.8707 BOND = 22155.0062 ANGLE = 58701.9747 DIHED = 77510.9268 1-4 NB = 25646.2242 1-4 EEL = 340998.3790 VDWAALS = 218458.0697 EELEC = -2802815.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 86070.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526590.8009 EKtot = 533706.5585 EPtot = -2060297.3594 BOND = 22185.1256 ANGLE = 58427.6863 DIHED = 77376.9848 1-4 NB = 25589.9696 1-4 EEL = 340784.5638 VDWAALS = 217403.4744 EELEC = -2802065.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 86071.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526583.6845 EKtot = 532063.5947 EPtot = -2058647.2793 BOND = 22180.2088 ANGLE = 58635.9109 DIHED = 77252.4064 1-4 NB = 25667.9024 1-4 EEL = 341064.5578 VDWAALS = 217422.1313 EELEC = -2800870.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 86072.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526590.7644 EKtot = 532733.7111 EPtot = -2059324.4755 BOND = 21973.3931 ANGLE = 58709.5646 DIHED = 77439.9795 1-4 NB = 25609.7504 1-4 EEL = 340752.6040 VDWAALS = 218396.4750 EELEC = -2802206.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 86073.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526583.6211 EKtot = 533176.4356 EPtot = -2059760.0567 BOND = 22104.7356 ANGLE = 58794.2307 DIHED = 77362.5301 1-4 NB = 25677.7920 1-4 EEL = 340971.0407 VDWAALS = 217783.6571 EELEC = -2802454.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 86074.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526593.1100 EKtot = 533423.5324 EPtot = -2060016.6424 BOND = 22293.4387 ANGLE = 58598.6296 DIHED = 77416.6807 1-4 NB = 25650.5085 1-4 EEL = 341073.4597 VDWAALS = 216301.9016 EELEC = -2801351.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 86075.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526587.5703 EKtot = 532739.8672 EPtot = -2059327.4376 BOND = 22258.4596 ANGLE = 58429.0967 DIHED = 77331.9430 1-4 NB = 25807.3387 1-4 EEL = 341130.3824 VDWAALS = 216765.7397 EELEC = -2801050.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 86076.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526597.0041 EKtot = 533057.7366 EPtot = -2059654.7407 BOND = 22034.5025 ANGLE = 58474.6015 DIHED = 77411.0079 1-4 NB = 25828.6067 1-4 EEL = 340761.9505 VDWAALS = 217601.9956 EELEC = -2801767.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 86077.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526587.0603 EKtot = 532138.6185 EPtot = -2058725.6788 BOND = 21977.8755 ANGLE = 58823.3998 DIHED = 77457.1176 1-4 NB = 25596.3069 1-4 EEL = 341058.2994 VDWAALS = 217670.5668 EELEC = -2801309.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 86078.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526590.4319 EKtot = 532787.9367 EPtot = -2059378.3687 BOND = 22141.0709 ANGLE = 58603.8994 DIHED = 77350.5110 1-4 NB = 25596.5892 1-4 EEL = 341039.2559 VDWAALS = 216777.5574 EELEC = -2800887.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 86079.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526592.0155 EKtot = 533068.9664 EPtot = -2059660.9819 BOND = 21627.6085 ANGLE = 58468.5367 DIHED = 77423.8247 1-4 NB = 25698.0993 1-4 EEL = 341112.9198 VDWAALS = 219118.6021 EELEC = -2803110.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 86080.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526578.7490 EKtot = 533312.9063 EPtot = -2059891.6553 BOND = 22227.5991 ANGLE = 58634.2467 DIHED = 77443.8841 1-4 NB = 25538.7522 1-4 EEL = 340936.8006 VDWAALS = 216985.6408 EELEC = -2801658.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 86081.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526586.3684 EKtot = 532726.6180 EPtot = -2059312.9864 BOND = 22128.0472 ANGLE = 58501.9314 DIHED = 77403.4268 1-4 NB = 25671.3444 1-4 EEL = 341032.4656 VDWAALS = 216745.2834 EELEC = -2800795.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 86082.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526582.6141 EKtot = 532501.8717 EPtot = -2059084.4858 BOND = 22002.7936 ANGLE = 58776.0370 DIHED = 77282.6671 1-4 NB = 25655.0818 1-4 EEL = 340685.4282 VDWAALS = 217656.0059 EELEC = -2801142.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 86083.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526591.3995 EKtot = 533221.7891 EPtot = -2059813.1886 BOND = 22212.3550 ANGLE = 58526.2920 DIHED = 77300.3769 1-4 NB = 25710.3039 1-4 EEL = 340929.7929 VDWAALS = 216241.3764 EELEC = -2800733.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 86084.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526588.0890 EKtot = 532755.7636 EPtot = -2059343.8527 BOND = 22011.8716 ANGLE = 58462.3866 DIHED = 77405.0330 1-4 NB = 25817.7178 1-4 EEL = 340872.8832 VDWAALS = 216519.6739 EELEC = -2800433.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 86085.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526587.0573 EKtot = 532129.9605 EPtot = -2058717.0178 BOND = 22012.4380 ANGLE = 58472.9918 DIHED = 77446.8180 1-4 NB = 25655.7798 1-4 EEL = 340779.2013 VDWAALS = 216644.0061 EELEC = -2799728.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 86086.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526587.1257 EKtot = 533005.1844 EPtot = -2059592.3101 BOND = 22147.2763 ANGLE = 57958.9355 DIHED = 77357.2170 1-4 NB = 25626.1589 1-4 EEL = 340889.5684 VDWAALS = 217708.0206 EELEC = -2801279.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 86087.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526583.7472 EKtot = 533147.2815 EPtot = -2059731.0287 BOND = 22032.7257 ANGLE = 58230.5977 DIHED = 77366.7361 1-4 NB = 25696.2387 1-4 EEL = 341081.2982 VDWAALS = 215616.6088 EELEC = -2799755.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 86088.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526580.1073 EKtot = 532598.6710 EPtot = -2059178.7783 BOND = 21751.0807 ANGLE = 58582.1544 DIHED = 77418.1757 1-4 NB = 25734.6326 1-4 EEL = 340718.9551 VDWAALS = 217865.0209 EELEC = -2801248.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 86089.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526583.9809 EKtot = 533226.2331 EPtot = -2059810.2140 BOND = 21854.6715 ANGLE = 58557.4970 DIHED = 77383.4364 1-4 NB = 25737.7193 1-4 EEL = 341024.1753 VDWAALS = 218169.7911 EELEC = -2802537.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 86090.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526585.1101 EKtot = 531958.3643 EPtot = -2058543.4745 BOND = 21833.3107 ANGLE = 58493.3586 DIHED = 77300.9427 1-4 NB = 25661.7890 1-4 EEL = 340930.3840 VDWAALS = 217878.9153 EELEC = -2800642.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 86091.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526591.6832 EKtot = 533672.4881 EPtot = -2060264.1713 BOND = 21972.8064 ANGLE = 58340.0213 DIHED = 77209.8744 1-4 NB = 25713.5851 1-4 EEL = 340959.7387 VDWAALS = 217305.7925 EELEC = -2801765.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 86092.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526582.8230 EKtot = 533284.6731 EPtot = -2059867.4961 BOND = 21998.7956 ANGLE = 58250.5916 DIHED = 77441.2297 1-4 NB = 25698.9398 1-4 EEL = 340890.6710 VDWAALS = 216313.4355 EELEC = -2800461.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 86093.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526584.6347 EKtot = 532924.6329 EPtot = -2059509.2677 BOND = 22009.1149 ANGLE = 58433.3060 DIHED = 77271.9561 1-4 NB = 25556.0759 1-4 EEL = 340817.9469 VDWAALS = 217378.6967 EELEC = -2800976.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 86094.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526585.3743 EKtot = 532976.0638 EPtot = -2059561.4381 BOND = 22065.6271 ANGLE = 58480.6539 DIHED = 77205.0536 1-4 NB = 25625.3791 1-4 EEL = 340978.8255 VDWAALS = 217779.9186 EELEC = -2801696.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 86095.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526589.1005 EKtot = 533007.0263 EPtot = -2059596.1268 BOND = 21794.2188 ANGLE = 58316.4322 DIHED = 77311.9639 1-4 NB = 25732.7841 1-4 EEL = 340950.2878 VDWAALS = 217608.1493 EELEC = -2801309.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 86096.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526586.7023 EKtot = 533565.6971 EPtot = -2060152.3994 BOND = 22065.8951 ANGLE = 58735.3768 DIHED = 77251.2143 1-4 NB = 25639.0257 1-4 EEL = 340923.8839 VDWAALS = 217860.5924 EELEC = -2802628.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 86097.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526588.0562 EKtot = 532816.1697 EPtot = -2059404.2258 BOND = 22085.0577 ANGLE = 58063.3818 DIHED = 77380.0111 1-4 NB = 25685.7330 1-4 EEL = 341051.3086 VDWAALS = 216132.0638 EELEC = -2799801.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 86098.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526584.1965 EKtot = 533181.0312 EPtot = -2059765.2277 BOND = 21999.7866 ANGLE = 58315.6105 DIHED = 77142.5821 1-4 NB = 25646.1545 1-4 EEL = 341067.9339 VDWAALS = 218390.1107 EELEC = -2802327.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 86099.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526588.7860 EKtot = 533532.3081 EPtot = -2060121.0940 BOND = 21982.6040 ANGLE = 58311.1396 DIHED = 77349.5628 1-4 NB = 25742.6215 1-4 EEL = 340938.5779 VDWAALS = 217463.9052 EELEC = -2801909.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 86100.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526589.5979 EKtot = 533083.8928 EPtot = -2059673.4906 BOND = 21920.4838 ANGLE = 58208.1321 DIHED = 77292.8120 1-4 NB = 25726.4043 1-4 EEL = 341178.5870 VDWAALS = 216555.0148 EELEC = -2800554.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 86100.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526593.3928 EKtot = 533029.9798 EPtot = -2059623.3726 BOND = 22073.7690 ANGLE = 58550.4934 DIHED = 77378.7809 1-4 NB = 25668.4818 1-4 EEL = 340978.2332 VDWAALS = 217250.1648 EELEC = -2801523.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 86100.000 TEMP(K) = 0.32 PRESS = 0.0 Etot = 5.2689 EKtot = 485.6335 EPtot = 487.0520 BOND = 126.4568 ANGLE = 187.4653 DIHED = 104.3512 1-4 NB = 74.8781 1-4 EEL = 187.3964 VDWAALS = 736.2730 EELEC = 949.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.9491 Ewald error estimate: 0.1835E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11764.28 25.67 | Nonbond 31991.60 69.79 | Bond 11.74 0.03 | Angle 96.55 0.21 | Dihedral 382.85 0.84 | Shake 802.18 1.75 | RunMD 787.87 1.72 | Other 0.65 0.00 | ------------------------------ | Total 45837.71 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4369.24 9.53 | Build List 1483.17 3.24 | --------------------------------- | Total 5852.41 12.77 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16438.45 35.86 | Exclude Masked 447.60 0.98 | Other 1487.52 3.25 | --------------------------------- | Total 18373.58 40.08 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 519.88 1.13 | Grid Charges 546.21 1.19 | Scalar Sum 1977.02 4.31 | Gradient Sum 813.40 1.77 | FFT 3673.82 8.01 | --------------------------------- | Total 7530.33 16.43 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.01 0.48 | Image Reassign 15.12 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.89 0.51 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 47732.56 seconds | Master Total CPU time: 47738.49 seconds 13.26 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47878 seconds | Master Total wall time: 47885 seconds 13.30 hours