------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/09/2008 at 15:30:14 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod51.out | INPCRD: 116_1XCK_apo_temp320_prod50.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod51.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod51.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 = 76900.000 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) = 76901.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644476.5545 EKtot = 487896.4466 EPtot = -2132373.0011 BOND = 20311.7428 ANGLE = 54440.7286 DIHED = 76239.1335 1-4 NB = 25289.2429 1-4 EEL = 341217.6797 VDWAALS = 230486.0329 EELEC = -2880357.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 76902.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644479.0468 EKtot = 487873.8407 EPtot = -2132352.8876 BOND = 20440.3898 ANGLE = 54422.7340 DIHED = 76165.5566 1-4 NB = 25303.0918 1-4 EEL = 341335.4844 VDWAALS = 230135.5838 EELEC = -2880155.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 76903.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644480.6413 EKtot = 487900.1289 EPtot = -2132380.7702 BOND = 20482.5908 ANGLE = 54226.1182 DIHED = 76221.6373 1-4 NB = 25361.3227 1-4 EEL = 341541.9935 VDWAALS = 231629.9032 EELEC = -2881844.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 76904.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644478.1549 EKtot = 487976.5853 EPtot = -2132454.7403 BOND = 20601.4132 ANGLE = 54104.1122 DIHED = 76164.7434 1-4 NB = 25315.3655 1-4 EEL = 341245.0942 VDWAALS = 229440.3361 EELEC = -2879325.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 76905.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644479.4013 EKtot = 487885.9877 EPtot = -2132365.3890 BOND = 20521.8269 ANGLE = 54307.3252 DIHED = 76266.2669 1-4 NB = 25169.5800 1-4 EEL = 341089.2607 VDWAALS = 230537.1644 EELEC = -2880256.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 76906.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644474.5767 EKtot = 487310.8463 EPtot = -2131785.4230 BOND = 20567.5991 ANGLE = 54441.1386 DIHED = 76252.5482 1-4 NB = 25244.5255 1-4 EEL = 341164.3771 VDWAALS = 231038.8249 EELEC = -2880494.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 76907.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644476.2631 EKtot = 487691.1440 EPtot = -2132167.4071 BOND = 20562.4682 ANGLE = 54362.0329 DIHED = 76395.6152 1-4 NB = 25249.2511 1-4 EEL = 341304.2591 VDWAALS = 231797.5448 EELEC = -2881838.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 76908.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644474.8637 EKtot = 488584.2930 EPtot = -2133059.1567 BOND = 20443.0117 ANGLE = 54191.0632 DIHED = 76280.4428 1-4 NB = 25326.7739 1-4 EEL = 341285.4616 VDWAALS = 232532.8725 EELEC = -2883118.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 76909.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644476.6411 EKtot = 488559.5856 EPtot = -2133036.2268 BOND = 20501.8128 ANGLE = 54255.1145 DIHED = 76345.1461 1-4 NB = 25217.0629 1-4 EEL = 340959.4444 VDWAALS = 230723.0383 EELEC = -2881037.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 76910.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644478.3695 EKtot = 488737.6871 EPtot = -2133216.0567 BOND = 20618.4659 ANGLE = 54172.1332 DIHED = 76259.9155 1-4 NB = 25308.5080 1-4 EEL = 341327.8028 VDWAALS = 232547.8069 EELEC = -2883450.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 76911.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644472.3557 EKtot = 487924.2405 EPtot = -2132396.5962 BOND = 20494.8459 ANGLE = 54645.7669 DIHED = 76242.6237 1-4 NB = 25200.0213 1-4 EEL = 341202.5938 VDWAALS = 229485.0270 EELEC = -2879667.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 76912.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644476.0603 EKtot = 486981.4834 EPtot = -2131457.5438 BOND = 20498.0125 ANGLE = 54571.7319 DIHED = 76264.9861 1-4 NB = 25294.5440 1-4 EEL = 341259.2643 VDWAALS = 230082.0369 EELEC = -2879428.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 76913.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644479.5695 EKtot = 488271.8772 EPtot = -2132751.4467 BOND = 20443.4656 ANGLE = 54573.0962 DIHED = 76266.3412 1-4 NB = 25215.6386 1-4 EEL = 341679.1263 VDWAALS = 231884.4488 EELEC = -2882813.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 76914.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644478.0620 EKtot = 487826.0553 EPtot = -2132304.1173 BOND = 20408.1209 ANGLE = 54375.8261 DIHED = 76510.9829 1-4 NB = 25257.2092 1-4 EEL = 341205.8548 VDWAALS = 230620.8287 EELEC = -2880682.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 76915.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644478.9052 EKtot = 488032.8835 EPtot = -2132511.7887 BOND = 20538.0421 ANGLE = 54480.5720 DIHED = 76409.7206 1-4 NB = 25175.3181 1-4 EEL = 341135.7158 VDWAALS = 228978.2788 EELEC = -2879229.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 76916.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644476.5436 EKtot = 487261.7614 EPtot = -2131738.3050 BOND = 20467.9339 ANGLE = 54539.3816 DIHED = 76403.1049 1-4 NB = 25240.5315 1-4 EEL = 341288.8981 VDWAALS = 231232.6158 EELEC = -2880910.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 76917.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644481.1949 EKtot = 488399.5937 EPtot = -2132880.7886 BOND = 20572.1819 ANGLE = 54450.8433 DIHED = 76380.8848 1-4 NB = 25130.6392 1-4 EEL = 341124.4235 VDWAALS = 230721.3425 EELEC = -2881261.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 76918.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644476.8174 EKtot = 487645.1488 EPtot = -2132121.9662 BOND = 20520.2944 ANGLE = 54637.4645 DIHED = 76203.1048 1-4 NB = 25197.0793 1-4 EEL = 341229.5771 VDWAALS = 231226.1666 EELEC = -2881135.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 76919.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644476.5573 EKtot = 487487.8926 EPtot = -2131964.4499 BOND = 20372.8932 ANGLE = 54188.2839 DIHED = 76176.2061 1-4 NB = 25350.4260 1-4 EEL = 341375.6778 VDWAALS = 230366.9639 EELEC = -2879794.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 76920.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644478.9267 EKtot = 487895.5184 EPtot = -2132374.4450 BOND = 20310.2474 ANGLE = 54389.4862 DIHED = 76197.1194 1-4 NB = 25309.0116 1-4 EEL = 341487.1832 VDWAALS = 231111.0614 EELEC = -2881178.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 76921.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644481.9332 EKtot = 488564.6646 EPtot = -2133046.5978 BOND = 20420.9614 ANGLE = 54186.3512 DIHED = 76331.3379 1-4 NB = 25228.0047 1-4 EEL = 341155.0505 VDWAALS = 231339.7849 EELEC = -2881708.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 76922.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644481.7736 EKtot = 488052.6604 EPtot = -2132534.4340 BOND = 20412.6701 ANGLE = 54097.7709 DIHED = 76267.5660 1-4 NB = 25235.4221 1-4 EEL = 341484.8138 VDWAALS = 230979.9081 EELEC = -2881012.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 76923.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644474.0303 EKtot = 487275.9788 EPtot = -2131750.0091 BOND = 20546.0314 ANGLE = 54515.5818 DIHED = 76135.0635 1-4 NB = 25173.4750 1-4 EEL = 341446.8729 VDWAALS = 229558.9492 EELEC = -2879125.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 76924.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644470.1781 EKtot = 488397.3033 EPtot = -2132867.4815 BOND = 20509.7352 ANGLE = 54431.1483 DIHED = 76405.5906 1-4 NB = 25309.7399 1-4 EEL = 341266.2644 VDWAALS = 230110.5275 EELEC = -2880900.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 76925.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644476.1398 EKtot = 487859.3759 EPtot = -2132335.5158 BOND = 20512.2987 ANGLE = 54702.4614 DIHED = 76272.1928 1-4 NB = 25155.6228 1-4 EEL = 341225.5040 VDWAALS = 231143.7104 EELEC = -2881347.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 76926.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644472.1937 EKtot = 487486.7047 EPtot = -2131958.8983 BOND = 20599.4508 ANGLE = 54333.6901 DIHED = 76293.2468 1-4 NB = 25225.3198 1-4 EEL = 341289.5017 VDWAALS = 230221.4398 EELEC = -2879921.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 76927.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644472.7352 EKtot = 486822.3492 EPtot = -2131295.0844 BOND = 20455.6499 ANGLE = 54740.9195 DIHED = 76178.8949 1-4 NB = 25233.5814 1-4 EEL = 341154.0963 VDWAALS = 230613.3309 EELEC = -2879671.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 76928.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644477.6087 EKtot = 487529.4241 EPtot = -2132007.0328 BOND = 20317.3901 ANGLE = 54496.2114 DIHED = 76501.7405 1-4 NB = 25363.2800 1-4 EEL = 341335.7086 VDWAALS = 230529.2419 EELEC = -2880550.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 76929.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644485.0734 EKtot = 488057.1804 EPtot = -2132542.2539 BOND = 20390.2883 ANGLE = 54393.8067 DIHED = 76316.3528 1-4 NB = 25155.4270 1-4 EEL = 341408.2211 VDWAALS = 230312.3157 EELEC = -2880518.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 76930.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644479.0983 EKtot = 487579.7536 EPtot = -2132058.8519 BOND = 20484.6435 ANGLE = 54114.7910 DIHED = 76258.7114 1-4 NB = 25317.5188 1-4 EEL = 341413.6569 VDWAALS = 231051.0922 EELEC = -2880699.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 76931.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644478.7045 EKtot = 487412.3534 EPtot = -2131891.0580 BOND = 20487.1957 ANGLE = 54272.9628 DIHED = 76191.0111 1-4 NB = 25360.9398 1-4 EEL = 341639.2126 VDWAALS = 231123.0961 EELEC = -2880965.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 76932.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644478.5234 EKtot = 488149.4626 EPtot = -2132627.9860 BOND = 20535.9974 ANGLE = 54265.2778 DIHED = 76228.0445 1-4 NB = 25385.2676 1-4 EEL = 341374.2031 VDWAALS = 230846.5685 EELEC = -2881263.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 76933.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644475.2788 EKtot = 488049.2413 EPtot = -2132524.5200 BOND = 20439.4615 ANGLE = 54354.7877 DIHED = 76246.8610 1-4 NB = 25180.2706 1-4 EEL = 341152.9748 VDWAALS = 230703.6451 EELEC = -2880602.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 76934.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644472.1542 EKtot = 487432.2124 EPtot = -2131904.3666 BOND = 20652.0701 ANGLE = 54259.7451 DIHED = 76135.4035 1-4 NB = 25281.0520 1-4 EEL = 341255.7121 VDWAALS = 230442.1470 EELEC = -2879930.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 76935.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644472.5821 EKtot = 487174.6489 EPtot = -2131647.2310 BOND = 20447.4634 ANGLE = 54538.1352 DIHED = 75982.0818 1-4 NB = 25178.2284 1-4 EEL = 341257.5212 VDWAALS = 229757.5611 EELEC = -2878808.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 76936.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644467.3982 EKtot = 487543.7276 EPtot = -2132011.1258 BOND = 20308.3826 ANGLE = 54569.7211 DIHED = 76082.9735 1-4 NB = 25350.0530 1-4 EEL = 341271.9754 VDWAALS = 231429.4279 EELEC = -2881023.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 76937.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644474.1605 EKtot = 487604.5852 EPtot = -2132078.7456 BOND = 20382.6340 ANGLE = 54480.3251 DIHED = 76319.4472 1-4 NB = 25221.2436 1-4 EEL = 341178.8293 VDWAALS = 230301.9935 EELEC = -2879963.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 76938.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644473.2462 EKtot = 488073.5400 EPtot = -2132546.7862 BOND = 20382.3418 ANGLE = 54281.4462 DIHED = 76208.7379 1-4 NB = 25414.2507 1-4 EEL = 341419.9418 VDWAALS = 231950.1825 EELEC = -2882203.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 76939.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644476.8972 EKtot = 488266.3746 EPtot = -2132743.2718 BOND = 20301.9296 ANGLE = 54085.5643 DIHED = 76038.6922 1-4 NB = 25341.0928 1-4 EEL = 341287.2245 VDWAALS = 230625.3184 EELEC = -2880423.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 76940.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644473.3655 EKtot = 487527.4018 EPtot = -2132000.7674 BOND = 20655.6569 ANGLE = 53962.9368 DIHED = 76125.7296 1-4 NB = 25331.0416 1-4 EEL = 341435.8076 VDWAALS = 231108.3745 EELEC = -2880620.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 76941.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644476.2709 EKtot = 487446.4388 EPtot = -2131922.7097 BOND = 20488.8108 ANGLE = 54075.9534 DIHED = 76293.6207 1-4 NB = 25414.4558 1-4 EEL = 341274.7843 VDWAALS = 230065.0134 EELEC = -2879535.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 76942.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644476.1209 EKtot = 487508.2790 EPtot = -2131984.3998 BOND = 20426.3744 ANGLE = 54305.0934 DIHED = 76219.2449 1-4 NB = 25185.9497 1-4 EEL = 341297.9165 VDWAALS = 230250.3172 EELEC = -2879669.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 76943.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644478.2700 EKtot = 488355.6416 EPtot = -2132833.9116 BOND = 20431.3942 ANGLE = 54310.9537 DIHED = 76124.1358 1-4 NB = 25263.1862 1-4 EEL = 341320.5907 VDWAALS = 231375.7650 EELEC = -2881659.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 76944.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644470.0996 EKtot = 487318.4027 EPtot = -2131788.5023 BOND = 20626.4061 ANGLE = 54524.7465 DIHED = 76041.1407 1-4 NB = 25253.9599 1-4 EEL = 341387.1226 VDWAALS = 231110.8152 EELEC = -2880732.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 76945.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644473.2577 EKtot = 487901.4909 EPtot = -2132374.7486 BOND = 20636.4141 ANGLE = 54443.1055 DIHED = 75972.2840 1-4 NB = 25197.4546 1-4 EEL = 341074.2334 VDWAALS = 230072.7225 EELEC = -2879770.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 76946.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644476.6530 EKtot = 487692.2067 EPtot = -2132168.8597 BOND = 20340.9143 ANGLE = 54286.2572 DIHED = 76108.6766 1-4 NB = 25340.9745 1-4 EEL = 341416.3018 VDWAALS = 231954.6950 EELEC = -2881616.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 76947.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644469.9669 EKtot = 487378.0067 EPtot = -2131847.9735 BOND = 20655.8650 ANGLE = 54194.5356 DIHED = 76118.2693 1-4 NB = 25305.5349 1-4 EEL = 341454.2431 VDWAALS = 230244.4251 EELEC = -2879820.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 76948.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644475.2554 EKtot = 487855.5131 EPtot = -2132330.7684 BOND = 20422.3290 ANGLE = 54140.1168 DIHED = 76258.4319 1-4 NB = 25405.1468 1-4 EEL = 341343.4881 VDWAALS = 230695.0149 EELEC = -2880595.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 76949.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644475.4604 EKtot = 487439.8427 EPtot = -2131915.3031 BOND = 20240.0393 ANGLE = 54431.2177 DIHED = 76358.6136 1-4 NB = 25313.8477 1-4 EEL = 341331.8605 VDWAALS = 230094.6909 EELEC = -2879685.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 76950.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644477.4639 EKtot = 487131.6535 EPtot = -2131609.1174 BOND = 20514.8448 ANGLE = 54360.2925 DIHED = 76247.6839 1-4 NB = 25392.6674 1-4 EEL = 341465.9328 VDWAALS = 229904.7911 EELEC = -2879495.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 76951.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644472.7142 EKtot = 487827.3573 EPtot = -2132300.0715 BOND = 20445.6678 ANGLE = 54439.0877 DIHED = 76253.5891 1-4 NB = 25275.7231 1-4 EEL = 341500.4891 VDWAALS = 230060.1474 EELEC = -2880274.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 76952.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644475.3310 EKtot = 488229.7276 EPtot = -2132705.0586 BOND = 20483.1479 ANGLE = 54615.2006 DIHED = 76253.5326 1-4 NB = 25283.4471 1-4 EEL = 341476.7280 VDWAALS = 231461.1243 EELEC = -2882278.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 76953.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644473.7238 EKtot = 487631.8925 EPtot = -2132105.6163 BOND = 20712.7523 ANGLE = 54297.5338 DIHED = 76262.5372 1-4 NB = 25307.4663 1-4 EEL = 341459.0046 VDWAALS = 230569.5865 EELEC = -2880714.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 76954.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644480.4062 EKtot = 488297.2854 EPtot = -2132777.6916 BOND = 20488.6157 ANGLE = 54519.1572 DIHED = 76255.0804 1-4 NB = 25183.6262 1-4 EEL = 341412.1277 VDWAALS = 229883.1876 EELEC = -2880519.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 76955.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644472.4639 EKtot = 488167.9938 EPtot = -2132640.4577 BOND = 20560.6879 ANGLE = 54487.8921 DIHED = 76269.2330 1-4 NB = 25269.3184 1-4 EEL = 341433.8818 VDWAALS = 231497.6493 EELEC = -2882159.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 76956.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644477.9870 EKtot = 487590.3049 EPtot = -2132068.2920 BOND = 20408.4972 ANGLE = 54300.7193 DIHED = 76206.4303 1-4 NB = 25319.8530 1-4 EEL = 341654.8172 VDWAALS = 231307.5402 EELEC = -2881266.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 76957.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644484.0307 EKtot = 488947.9450 EPtot = -2133431.9757 BOND = 20329.4048 ANGLE = 54043.6337 DIHED = 76190.2525 1-4 NB = 25320.3673 1-4 EEL = 341372.0422 VDWAALS = 231714.9743 EELEC = -2882402.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 76958.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644475.5602 EKtot = 487636.4268 EPtot = -2132111.9870 BOND = 20341.5666 ANGLE = 54365.6563 DIHED = 76075.8769 1-4 NB = 25393.6483 1-4 EEL = 341197.0465 VDWAALS = 231619.8790 EELEC = -2881105.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 76959.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644475.0488 EKtot = 487808.2181 EPtot = -2132283.2670 BOND = 20444.3005 ANGLE = 54326.8107 DIHED = 76104.2316 1-4 NB = 25267.2164 1-4 EEL = 340899.4529 VDWAALS = 230094.2670 EELEC = -2879419.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 76960.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644479.3438 EKtot = 487322.2750 EPtot = -2131801.6188 BOND = 20578.6066 ANGLE = 54134.1862 DIHED = 76337.3263 1-4 NB = 25298.7690 1-4 EEL = 341283.7486 VDWAALS = 230524.9571 EELEC = -2879959.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 76961.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644475.7399 EKtot = 487900.8252 EPtot = -2132376.5651 BOND = 20503.9089 ANGLE = 54391.8370 DIHED = 76233.1839 1-4 NB = 25327.1432 1-4 EEL = 341455.0412 VDWAALS = 231545.2991 EELEC = -2881832.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 76962.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644479.8577 EKtot = 488266.0684 EPtot = -2132745.9261 BOND = 20403.1623 ANGLE = 54576.8486 DIHED = 76270.1970 1-4 NB = 25244.9904 1-4 EEL = 341005.3698 VDWAALS = 232473.6655 EELEC = -2882720.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 76963.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644481.1709 EKtot = 488423.6717 EPtot = -2132904.8426 BOND = 20450.9756 ANGLE = 54175.9270 DIHED = 76251.2024 1-4 NB = 25233.0577 1-4 EEL = 341192.3603 VDWAALS = 230788.5804 EELEC = -2880996.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 76964.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644479.8265 EKtot = 488671.6652 EPtot = -2133151.4917 BOND = 20387.2125 ANGLE = 54266.0629 DIHED = 76300.1037 1-4 NB = 25307.1607 1-4 EEL = 341283.6570 VDWAALS = 231069.7282 EELEC = -2881765.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 76965.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644473.3242 EKtot = 487796.8510 EPtot = -2132270.1751 BOND = 20482.2180 ANGLE = 54413.2438 DIHED = 76171.4108 1-4 NB = 25359.8977 1-4 EEL = 341244.9984 VDWAALS = 230830.1139 EELEC = -2880772.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 76966.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644476.9709 EKtot = 487719.8505 EPtot = -2132196.8214 BOND = 20357.1654 ANGLE = 54392.0861 DIHED = 76017.0697 1-4 NB = 25289.5076 1-4 EEL = 341446.8647 VDWAALS = 229859.1227 EELEC = -2879558.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 76967.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644470.5823 EKtot = 487112.4308 EPtot = -2131583.0131 BOND = 20487.5402 ANGLE = 54392.6156 DIHED = 75938.8199 1-4 NB = 25299.7791 1-4 EEL = 341581.7909 VDWAALS = 232026.2338 EELEC = -2881309.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 76968.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644475.1565 EKtot = 487927.2028 EPtot = -2132402.3593 BOND = 20387.3978 ANGLE = 54341.0692 DIHED = 76148.1772 1-4 NB = 25301.6522 1-4 EEL = 341448.5031 VDWAALS = 230317.3113 EELEC = -2880346.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 76969.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644475.6895 EKtot = 488063.3700 EPtot = -2132539.0595 BOND = 20513.1875 ANGLE = 54204.4241 DIHED = 76104.9309 1-4 NB = 25265.8595 1-4 EEL = 341462.2386 VDWAALS = 229854.1204 EELEC = -2879943.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 76970.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644474.8617 EKtot = 487930.6118 EPtot = -2132405.4734 BOND = 20621.2257 ANGLE = 54072.1290 DIHED = 76157.2823 1-4 NB = 25320.0740 1-4 EEL = 341103.3490 VDWAALS = 230060.3905 EELEC = -2879739.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 76971.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644477.1411 EKtot = 487708.4383 EPtot = -2132185.5794 BOND = 20263.7027 ANGLE = 54137.0841 DIHED = 76370.5571 1-4 NB = 25371.5622 1-4 EEL = 341586.7466 VDWAALS = 230212.8517 EELEC = -2880128.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 76972.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644483.6150 EKtot = 488274.3429 EPtot = -2132757.9579 BOND = 20363.7972 ANGLE = 54423.1380 DIHED = 76177.7203 1-4 NB = 25392.8177 1-4 EEL = 341430.4627 VDWAALS = 230915.8263 EELEC = -2881461.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 76973.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644479.1731 EKtot = 487931.6608 EPtot = -2132410.8338 BOND = 20270.7305 ANGLE = 54365.7086 DIHED = 76588.0345 1-4 NB = 25211.3584 1-4 EEL = 341285.3370 VDWAALS = 230206.7849 EELEC = -2880338.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 76974.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644470.5647 EKtot = 487521.7351 EPtot = -2131992.2997 BOND = 20526.1560 ANGLE = 54317.1347 DIHED = 76180.8045 1-4 NB = 25250.0085 1-4 EEL = 341342.4928 VDWAALS = 230823.8768 EELEC = -2880432.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 76975.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644475.4987 EKtot = 487251.1020 EPtot = -2131726.6007 BOND = 20315.5239 ANGLE = 54364.8981 DIHED = 76254.2940 1-4 NB = 25277.6915 1-4 EEL = 341436.4014 VDWAALS = 230112.5321 EELEC = -2879487.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 76976.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644476.1803 EKtot = 488004.6554 EPtot = -2132480.8357 BOND = 20393.8286 ANGLE = 54183.4643 DIHED = 76311.1253 1-4 NB = 25288.8254 1-4 EEL = 341358.6847 VDWAALS = 230604.2342 EELEC = -2880620.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 76977.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644478.3222 EKtot = 487335.9073 EPtot = -2131814.2295 BOND = 20420.7157 ANGLE = 54384.2222 DIHED = 76272.2777 1-4 NB = 25334.7862 1-4 EEL = 341095.3765 VDWAALS = 232168.1596 EELEC = -2881489.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 76978.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644475.2712 EKtot = 487405.8638 EPtot = -2131881.1350 BOND = 20553.9821 ANGLE = 54355.5489 DIHED = 76061.4864 1-4 NB = 25204.4963 1-4 EEL = 341291.5416 VDWAALS = 229150.7282 EELEC = -2878498.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 76979.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644474.5543 EKtot = 487405.0989 EPtot = -2131879.6531 BOND = 20423.4865 ANGLE = 54285.3864 DIHED = 76116.1679 1-4 NB = 25193.3675 1-4 EEL = 340926.1323 VDWAALS = 230765.1305 EELEC = -2879589.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 76980.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644475.8886 EKtot = 487778.3676 EPtot = -2132254.2562 BOND = 20246.0427 ANGLE = 54224.3998 DIHED = 76238.7053 1-4 NB = 25238.1426 1-4 EEL = 341436.7537 VDWAALS = 230708.5913 EELEC = -2880346.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 76981.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644473.5220 EKtot = 487787.7639 EPtot = -2132261.2860 BOND = 20651.9083 ANGLE = 54405.0152 DIHED = 76185.7895 1-4 NB = 25229.5941 1-4 EEL = 341434.9298 VDWAALS = 230028.9422 EELEC = -2880197.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 76982.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644473.5861 EKtot = 488451.3556 EPtot = -2132924.9417 BOND = 20415.4671 ANGLE = 54180.0976 DIHED = 76105.5939 1-4 NB = 25210.8126 1-4 EEL = 341335.9175 VDWAALS = 231433.1207 EELEC = -2881605.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 76983.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644473.5587 EKtot = 487437.8542 EPtot = -2131911.4129 BOND = 20515.1898 ANGLE = 54419.9933 DIHED = 76146.9461 1-4 NB = 25232.5839 1-4 EEL = 340782.4924 VDWAALS = 231028.0142 EELEC = -2880036.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 76984.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644475.0438 EKtot = 487211.9832 EPtot = -2131687.0270 BOND = 20355.2047 ANGLE = 54392.4431 DIHED = 76268.9894 1-4 NB = 25321.7468 1-4 EEL = 341163.9629 VDWAALS = 230358.6321 EELEC = -2879548.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 76985.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644476.0634 EKtot = 487861.5410 EPtot = -2132337.6044 BOND = 20459.0453 ANGLE = 54410.7901 DIHED = 76291.3730 1-4 NB = 25204.7425 1-4 EEL = 341362.1851 VDWAALS = 231112.8932 EELEC = -2881178.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 76986.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644475.8358 EKtot = 487888.8235 EPtot = -2132364.6593 BOND = 20452.9080 ANGLE = 54267.4676 DIHED = 76145.8607 1-4 NB = 25258.8307 1-4 EEL = 341530.8596 VDWAALS = 230739.2719 EELEC = -2880759.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 76987.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644472.8782 EKtot = 486937.0799 EPtot = -2131409.9581 BOND = 20449.7969 ANGLE = 54038.0936 DIHED = 76276.5213 1-4 NB = 25333.9154 1-4 EEL = 341315.4056 VDWAALS = 230083.6180 EELEC = -2878907.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 76988.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644474.6371 EKtot = 487470.8130 EPtot = -2131945.4501 BOND = 20428.0666 ANGLE = 54218.7145 DIHED = 76293.5075 1-4 NB = 25341.2575 1-4 EEL = 341651.3695 VDWAALS = 231726.2440 EELEC = -2881604.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 76989.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644472.8984 EKtot = 488216.8947 EPtot = -2132689.7931 BOND = 20316.7263 ANGLE = 54082.9966 DIHED = 76289.2327 1-4 NB = 25239.2134 1-4 EEL = 341559.7319 VDWAALS = 229608.2016 EELEC = -2879785.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 76990.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644476.7169 EKtot = 488302.7599 EPtot = -2132779.4768 BOND = 20370.8071 ANGLE = 54141.1627 DIHED = 76311.8183 1-4 NB = 25302.7699 1-4 EEL = 341343.9213 VDWAALS = 230935.7665 EELEC = -2881185.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 76991.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644474.4297 EKtot = 487617.5795 EPtot = -2132092.0092 BOND = 20569.7623 ANGLE = 53978.2697 DIHED = 76372.2046 1-4 NB = 25206.6810 1-4 EEL = 341101.8093 VDWAALS = 230674.3626 EELEC = -2879995.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 76992.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644474.1271 EKtot = 487758.2749 EPtot = -2132232.4021 BOND = 20451.4182 ANGLE = 53828.6849 DIHED = 76121.3791 1-4 NB = 25409.3975 1-4 EEL = 341534.3275 VDWAALS = 231645.6901 EELEC = -2881223.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 76993.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644469.8822 EKtot = 487303.1984 EPtot = -2131773.0806 BOND = 20422.6287 ANGLE = 54323.4585 DIHED = 76383.3276 1-4 NB = 25317.3752 1-4 EEL = 341367.7336 VDWAALS = 230933.9056 EELEC = -2880521.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 76994.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644473.6671 EKtot = 487334.8078 EPtot = -2131808.4749 BOND = 20457.0960 ANGLE = 54598.7964 DIHED = 76237.3564 1-4 NB = 25251.9656 1-4 EEL = 341132.6664 VDWAALS = 229250.9382 EELEC = -2878737.2939 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) = 76995.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644473.7266 EKtot = 488485.6113 EPtot = -2132959.3378 BOND = 20493.8510 ANGLE = 54239.1802 DIHED = 76147.0938 1-4 NB = 25280.5686 1-4 EEL = 341210.5493 VDWAALS = 231633.3392 EELEC = -2881963.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 76996.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644475.9719 EKtot = 487874.7087 EPtot = -2132350.6806 BOND = 20577.4616 ANGLE = 53880.7726 DIHED = 76163.5090 1-4 NB = 25305.5933 1-4 EEL = 341547.6458 VDWAALS = 230252.6947 EELEC = -2880078.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 76997.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644475.9295 EKtot = 487715.7263 EPtot = -2132191.6558 BOND = 20481.1097 ANGLE = 54104.7317 DIHED = 76323.3973 1-4 NB = 25244.4593 1-4 EEL = 341227.4631 VDWAALS = 231019.7263 EELEC = -2880592.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 76998.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644475.6260 EKtot = 487282.4908 EPtot = -2131758.1168 BOND = 20651.9735 ANGLE = 54333.9316 DIHED = 76244.2680 1-4 NB = 25326.2323 1-4 EEL = 341308.3916 VDWAALS = 230143.6173 EELEC = -2879766.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 76999.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644475.9736 EKtot = 488152.2510 EPtot = -2132628.2245 BOND = 20414.5906 ANGLE = 54162.2848 DIHED = 76286.7778 1-4 NB = 25171.6102 1-4 EEL = 341083.2213 VDWAALS = 231468.9315 EELEC = -2881215.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 77000.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644474.2143 EKtot = 487864.6278 EPtot = -2132338.8422 BOND = 20649.8305 ANGLE = 54402.2680 DIHED = 76132.0381 1-4 NB = 25268.2306 1-4 EEL = 341114.6652 VDWAALS = 231233.2980 EELEC = -2881139.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 77001.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644476.3643 EKtot = 488303.9607 EPtot = -2132780.3250 BOND = 20418.4089 ANGLE = 54260.7206 DIHED = 76206.2715 1-4 NB = 25187.7506 1-4 EEL = 341192.3613 VDWAALS = 231934.8910 EELEC = -2881980.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 77002.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644474.7432 EKtot = 487529.4013 EPtot = -2132004.1444 BOND = 20521.7517 ANGLE = 54339.8782 DIHED = 76185.4844 1-4 NB = 25258.0057 1-4 EEL = 341119.1776 VDWAALS = 230265.8767 EELEC = -2879694.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 77003.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644478.6539 EKtot = 487560.6193 EPtot = -2132039.2732 BOND = 20495.2679 ANGLE = 54266.3886 DIHED = 76408.3906 1-4 NB = 25315.3721 1-4 EEL = 341163.9522 VDWAALS = 231389.5301 EELEC = -2881078.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 77004.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644476.9096 EKtot = 487519.9533 EPtot = -2131996.8629 BOND = 20460.5895 ANGLE = 54084.8034 DIHED = 76358.3754 1-4 NB = 25326.0007 1-4 EEL = 341242.5562 VDWAALS = 230496.9106 EELEC = -2879966.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 77005.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644472.8016 EKtot = 488109.8806 EPtot = -2132582.6821 BOND = 20422.9027 ANGLE = 54277.9216 DIHED = 76270.0604 1-4 NB = 25330.5790 1-4 EEL = 341243.4611 VDWAALS = 231446.3473 EELEC = -2881573.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 77006.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644475.8309 EKtot = 487838.7529 EPtot = -2132314.5838 BOND = 20563.4176 ANGLE = 54430.0189 DIHED = 76223.0251 1-4 NB = 25288.2885 1-4 EEL = 341078.2635 VDWAALS = 231442.7383 EELEC = -2881340.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 77007.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644475.2317 EKtot = 488169.9146 EPtot = -2132645.1462 BOND = 20492.3667 ANGLE = 54426.2941 DIHED = 76289.1499 1-4 NB = 25298.6668 1-4 EEL = 341183.2153 VDWAALS = 229803.6168 EELEC = -2880138.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 77008.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644471.6487 EKtot = 487155.5807 EPtot = -2131627.2294 BOND = 20566.4248 ANGLE = 54261.8273 DIHED = 76261.8988 1-4 NB = 25391.4776 1-4 EEL = 341303.4159 VDWAALS = 230838.3740 EELEC = -2880250.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 77009.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644475.9039 EKtot = 488140.1765 EPtot = -2132616.0804 BOND = 20484.2608 ANGLE = 54414.0222 DIHED = 76147.3449 1-4 NB = 25252.0327 1-4 EEL = 341246.0419 VDWAALS = 230102.5865 EELEC = -2880262.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 77010.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644481.9898 EKtot = 487954.6599 EPtot = -2132436.6497 BOND = 20456.9974 ANGLE = 54337.0139 DIHED = 76119.9982 1-4 NB = 25398.9421 1-4 EEL = 341577.7091 VDWAALS = 232345.7816 EELEC = -2882673.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 77011.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644477.3379 EKtot = 487771.8566 EPtot = -2132249.1945 BOND = 20624.0073 ANGLE = 54439.9357 DIHED = 76339.8524 1-4 NB = 25202.7556 1-4 EEL = 341272.8631 VDWAALS = 230646.0172 EELEC = -2880774.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 77012.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644480.8858 EKtot = 488077.2816 EPtot = -2132558.1673 BOND = 20539.3273 ANGLE = 54262.7138 DIHED = 76144.2281 1-4 NB = 25227.6116 1-4 EEL = 341378.8525 VDWAALS = 230532.8035 EELEC = -2880643.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 77013.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644480.7014 EKtot = 487479.8400 EPtot = -2131960.5414 BOND = 20373.5099 ANGLE = 54397.7616 DIHED = 76088.1590 1-4 NB = 25325.5857 1-4 EEL = 341285.9810 VDWAALS = 230458.5389 EELEC = -2879890.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 77014.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644478.8758 EKtot = 487355.5670 EPtot = -2131834.4429 BOND = 20413.6305 ANGLE = 54481.3942 DIHED = 76307.2016 1-4 NB = 25362.1592 1-4 EEL = 341443.3975 VDWAALS = 232534.1480 EELEC = -2882376.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 77015.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644475.7794 EKtot = 487850.2439 EPtot = -2132326.0233 BOND = 20539.6479 ANGLE = 54436.2892 DIHED = 76250.8768 1-4 NB = 25351.4129 1-4 EEL = 341264.0612 VDWAALS = 230227.1064 EELEC = -2880395.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 77016.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644477.3694 EKtot = 488512.4443 EPtot = -2132989.8137 BOND = 20381.1266 ANGLE = 54280.2565 DIHED = 76143.5892 1-4 NB = 25261.1423 1-4 EEL = 341502.7811 VDWAALS = 229693.9644 EELEC = -2880252.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 77017.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644476.2594 EKtot = 488506.7146 EPtot = -2132982.9740 BOND = 20567.1676 ANGLE = 54431.1519 DIHED = 76289.5029 1-4 NB = 25159.5505 1-4 EEL = 341053.3931 VDWAALS = 231305.4667 EELEC = -2881789.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 77018.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644476.1326 EKtot = 487877.5348 EPtot = -2132353.6675 BOND = 20384.4379 ANGLE = 54241.6759 DIHED = 76414.4760 1-4 NB = 25161.7876 1-4 EEL = 341591.7112 VDWAALS = 230870.5935 EELEC = -2881018.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 77019.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644476.8798 EKtot = 487658.4810 EPtot = -2132135.3608 BOND = 20512.1092 ANGLE = 54086.1622 DIHED = 76161.1011 1-4 NB = 25234.5666 1-4 EEL = 341262.5140 VDWAALS = 231003.6935 EELEC = -2880395.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 77020.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644475.9740 EKtot = 487621.8073 EPtot = -2132097.7813 BOND = 20491.1928 ANGLE = 54172.4050 DIHED = 76181.3023 1-4 NB = 25163.7710 1-4 EEL = 341113.6581 VDWAALS = 231807.3340 EELEC = -2881027.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 77021.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644471.7653 EKtot = 487341.1168 EPtot = -2131812.8821 BOND = 20526.1514 ANGLE = 54137.7363 DIHED = 76026.1015 1-4 NB = 25260.5860 1-4 EEL = 341361.4901 VDWAALS = 229954.7305 EELEC = -2879079.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 77022.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644473.3238 EKtot = 487475.0459 EPtot = -2131948.3696 BOND = 20389.0455 ANGLE = 54278.3420 DIHED = 76194.5459 1-4 NB = 25272.5772 1-4 EEL = 341233.3461 VDWAALS = 232212.6006 EELEC = -2881528.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 77023.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644475.9322 EKtot = 487733.8098 EPtot = -2132209.7420 BOND = 20538.7988 ANGLE = 53896.3224 DIHED = 76239.3124 1-4 NB = 25285.5172 1-4 EEL = 341247.4357 VDWAALS = 231096.4952 EELEC = -2880513.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 77024.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644472.8672 EKtot = 487872.0155 EPtot = -2132344.8828 BOND = 20528.4124 ANGLE = 54244.2067 DIHED = 76128.7685 1-4 NB = 25292.5986 1-4 EEL = 341351.2556 VDWAALS = 229928.8678 EELEC = -2879818.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 77025.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644473.8946 EKtot = 487846.6143 EPtot = -2132320.5089 BOND = 20504.6333 ANGLE = 54402.7556 DIHED = 76166.7310 1-4 NB = 25252.2587 1-4 EEL = 341362.0168 VDWAALS = 230688.1005 EELEC = -2880697.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 77026.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644474.6323 EKtot = 487746.1163 EPtot = -2132220.7486 BOND = 20551.6800 ANGLE = 54505.6829 DIHED = 76339.0317 1-4 NB = 25273.9394 1-4 EEL = 341125.3384 VDWAALS = 231078.8456 EELEC = -2881095.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 77027.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644473.7740 EKtot = 487681.6816 EPtot = -2132155.4556 BOND = 20528.4305 ANGLE = 54024.7638 DIHED = 76248.9269 1-4 NB = 25364.3623 1-4 EEL = 341405.6219 VDWAALS = 230488.9184 EELEC = -2880216.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 77028.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644482.7044 EKtot = 488547.4432 EPtot = -2133030.1476 BOND = 20367.9533 ANGLE = 54168.7611 DIHED = 76095.8756 1-4 NB = 25272.7878 1-4 EEL = 341463.7660 VDWAALS = 229883.6107 EELEC = -2880282.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 77029.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644477.3871 EKtot = 487065.9221 EPtot = -2131543.3092 BOND = 20544.3845 ANGLE = 54260.7519 DIHED = 76173.1374 1-4 NB = 25287.3607 1-4 EEL = 341310.9876 VDWAALS = 230520.3886 EELEC = -2879640.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 77030.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644478.8944 EKtot = 487688.1098 EPtot = -2132167.0042 BOND = 20360.2132 ANGLE = 54395.5561 DIHED = 76286.1826 1-4 NB = 25231.0937 1-4 EEL = 341287.5739 VDWAALS = 230243.4709 EELEC = -2879971.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 77031.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644474.7195 EKtot = 487811.1075 EPtot = -2132285.8270 BOND = 20484.0819 ANGLE = 54427.9740 DIHED = 75986.9350 1-4 NB = 25295.9591 1-4 EEL = 341365.4443 VDWAALS = 231108.4899 EELEC = -2880954.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 77032.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644477.4983 EKtot = 488016.7732 EPtot = -2132494.2715 BOND = 20383.9297 ANGLE = 54579.0251 DIHED = 76202.6697 1-4 NB = 25257.1305 1-4 EEL = 341557.2862 VDWAALS = 231453.2003 EELEC = -2881927.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 77033.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644481.1909 EKtot = 487516.1827 EPtot = -2131997.3736 BOND = 20586.3077 ANGLE = 54277.1381 DIHED = 76156.2797 1-4 NB = 25269.9238 1-4 EEL = 341363.7486 VDWAALS = 230047.9728 EELEC = -2879698.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 77034.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644479.2137 EKtot = 488348.6616 EPtot = -2132827.8753 BOND = 20478.4630 ANGLE = 54075.1558 DIHED = 76151.0148 1-4 NB = 25250.8660 1-4 EEL = 341552.5409 VDWAALS = 231521.7809 EELEC = -2881857.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 77035.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644472.2514 EKtot = 487430.9838 EPtot = -2131903.2352 BOND = 20459.3942 ANGLE = 54456.5568 DIHED = 76117.9848 1-4 NB = 25269.8461 1-4 EEL = 341167.0586 VDWAALS = 230996.0845 EELEC = -2880370.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 77036.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644473.2176 EKtot = 487350.5808 EPtot = -2131823.7983 BOND = 20429.0959 ANGLE = 54324.1782 DIHED = 76232.9661 1-4 NB = 25277.4851 1-4 EEL = 341203.0402 VDWAALS = 230364.3272 EELEC = -2879654.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 77037.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644475.7526 EKtot = 488528.3315 EPtot = -2133004.0841 BOND = 20361.1072 ANGLE = 54230.3710 DIHED = 76207.5509 1-4 NB = 25328.4004 1-4 EEL = 341223.5360 VDWAALS = 230716.3683 EELEC = -2881071.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 77038.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644479.9748 EKtot = 488050.2528 EPtot = -2132530.2276 BOND = 20483.3334 ANGLE = 54150.3182 DIHED = 76018.4278 1-4 NB = 25246.1941 1-4 EEL = 341476.0476 VDWAALS = 230554.9975 EELEC = -2880459.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 77039.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644475.1749 EKtot = 487456.8261 EPtot = -2131932.0010 BOND = 20567.7924 ANGLE = 54244.9417 DIHED = 76143.5243 1-4 NB = 25172.5068 1-4 EEL = 341429.0336 VDWAALS = 229819.5102 EELEC = -2879309.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 77040.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644474.1473 EKtot = 487607.6770 EPtot = -2132081.8243 BOND = 20491.3957 ANGLE = 54389.3780 DIHED = 76215.9299 1-4 NB = 25217.2869 1-4 EEL = 341083.1706 VDWAALS = 231482.6620 EELEC = -2880961.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 77041.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644465.9868 EKtot = 487810.0548 EPtot = -2132276.0416 BOND = 20421.0580 ANGLE = 54536.2245 DIHED = 76101.5452 1-4 NB = 25297.6514 1-4 EEL = 341308.9601 VDWAALS = 231160.2540 EELEC = -2881101.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 77042.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644474.4242 EKtot = 488158.8295 EPtot = -2132633.2537 BOND = 20470.6105 ANGLE = 54111.3908 DIHED = 76169.3293 1-4 NB = 25136.6258 1-4 EEL = 341225.8006 VDWAALS = 230812.2137 EELEC = -2880559.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 77043.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644471.4633 EKtot = 487664.7615 EPtot = -2132136.2248 BOND = 20444.8057 ANGLE = 54865.3601 DIHED = 76216.5194 1-4 NB = 25132.8779 1-4 EEL = 341160.3111 VDWAALS = 230406.7320 EELEC = -2880362.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 77044.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644473.1454 EKtot = 487522.9018 EPtot = -2131996.0472 BOND = 20571.1955 ANGLE = 54262.9450 DIHED = 76273.9617 1-4 NB = 25256.1295 1-4 EEL = 341129.5947 VDWAALS = 232020.5327 EELEC = -2881510.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 77045.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644469.6323 EKtot = 487181.7447 EPtot = -2131651.3770 BOND = 20423.0116 ANGLE = 54297.4367 DIHED = 76296.0185 1-4 NB = 25281.7720 1-4 EEL = 341333.9148 VDWAALS = 230163.3937 EELEC = -2879446.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 77046.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644476.0345 EKtot = 488110.4633 EPtot = -2132586.4979 BOND = 20530.4851 ANGLE = 54104.1525 DIHED = 76273.3451 1-4 NB = 25341.9887 1-4 EEL = 341409.3318 VDWAALS = 229831.9130 EELEC = -2880077.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 77047.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644473.1488 EKtot = 488101.1447 EPtot = -2132574.2935 BOND = 20627.2864 ANGLE = 53960.2137 DIHED = 76267.7997 1-4 NB = 25343.3992 1-4 EEL = 341568.3720 VDWAALS = 231065.7440 EELEC = -2881407.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 77048.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644473.8817 EKtot = 488034.2784 EPtot = -2132508.1601 BOND = 20274.0034 ANGLE = 54196.9477 DIHED = 76186.4902 1-4 NB = 25399.7767 1-4 EEL = 341340.0243 VDWAALS = 231544.4904 EELEC = -2881449.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 77049.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644467.5665 EKtot = 487177.5817 EPtot = -2131645.1481 BOND = 20382.9441 ANGLE = 54553.6420 DIHED = 76175.4259 1-4 NB = 25228.2668 1-4 EEL = 341286.0151 VDWAALS = 231144.9240 EELEC = -2880416.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 77050.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644471.9942 EKtot = 487424.4920 EPtot = -2131896.4861 BOND = 20572.2469 ANGLE = 54219.2787 DIHED = 76076.2585 1-4 NB = 25315.8398 1-4 EEL = 341277.1876 VDWAALS = 230993.4911 EELEC = -2880350.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 77051.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644471.4258 EKtot = 487065.4007 EPtot = -2131536.8265 BOND = 20401.8361 ANGLE = 53951.4695 DIHED = 76283.3394 1-4 NB = 25200.0908 1-4 EEL = 341139.5261 VDWAALS = 230635.6832 EELEC = -2879148.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 77052.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644476.7166 EKtot = 487993.5452 EPtot = -2132470.2618 BOND = 20413.8372 ANGLE = 53982.0553 DIHED = 76244.9444 1-4 NB = 25342.6645 1-4 EEL = 341264.3029 VDWAALS = 231136.3148 EELEC = -2880854.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 77053.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644476.2288 EKtot = 487874.2995 EPtot = -2132350.5282 BOND = 20483.1566 ANGLE = 54194.7608 DIHED = 76255.8117 1-4 NB = 25213.6264 1-4 EEL = 341139.2025 VDWAALS = 231620.4993 EELEC = -2881257.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 77054.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644473.4275 EKtot = 487042.8897 EPtot = -2131516.3172 BOND = 20410.1733 ANGLE = 54454.4427 DIHED = 76268.0022 1-4 NB = 25150.7268 1-4 EEL = 341236.1031 VDWAALS = 230862.3133 EELEC = -2879898.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 77055.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644472.1597 EKtot = 488087.5805 EPtot = -2132559.7402 BOND = 20409.1565 ANGLE = 54053.8979 DIHED = 76080.7265 1-4 NB = 25229.7491 1-4 EEL = 341062.6918 VDWAALS = 231537.8348 EELEC = -2880933.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 77056.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644472.0962 EKtot = 487598.6704 EPtot = -2132070.7666 BOND = 20376.1096 ANGLE = 54272.8677 DIHED = 75994.0363 1-4 NB = 25288.2262 1-4 EEL = 341032.8953 VDWAALS = 230822.9347 EELEC = -2879857.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 77057.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644470.2627 EKtot = 488112.7581 EPtot = -2132583.0208 BOND = 20489.2002 ANGLE = 54375.8435 DIHED = 76232.5842 1-4 NB = 25207.5264 1-4 EEL = 341145.9974 VDWAALS = 231409.4018 EELEC = -2881443.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 77058.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644473.6683 EKtot = 487360.6244 EPtot = -2131834.2928 BOND = 20334.3301 ANGLE = 54201.6744 DIHED = 76254.1942 1-4 NB = 25264.2529 1-4 EEL = 341548.6443 VDWAALS = 230846.8866 EELEC = -2880284.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 77059.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644469.8472 EKtot = 488454.8176 EPtot = -2132924.6648 BOND = 20369.1590 ANGLE = 54461.5259 DIHED = 76181.0747 1-4 NB = 25300.2489 1-4 EEL = 341567.3601 VDWAALS = 231170.1253 EELEC = -2881974.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 77060.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644473.9489 EKtot = 488800.4602 EPtot = -2133274.4091 BOND = 20426.7421 ANGLE = 54538.2065 DIHED = 76274.5788 1-4 NB = 25190.0343 1-4 EEL = 341299.4694 VDWAALS = 230560.3632 EELEC = -2881563.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 77061.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644478.7668 EKtot = 487909.9798 EPtot = -2132388.7466 BOND = 20459.5311 ANGLE = 54590.0001 DIHED = 76101.9434 1-4 NB = 25272.3694 1-4 EEL = 341270.3728 VDWAALS = 230533.4026 EELEC = -2880616.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 77062.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644475.1969 EKtot = 487652.5122 EPtot = -2132127.7091 BOND = 20479.5221 ANGLE = 54491.5434 DIHED = 76149.2579 1-4 NB = 25248.1380 1-4 EEL = 341443.6398 VDWAALS = 231281.6565 EELEC = -2881221.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 77063.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644476.7191 EKtot = 486843.1451 EPtot = -2131319.8642 BOND = 20223.6362 ANGLE = 54439.1980 DIHED = 76237.9283 1-4 NB = 25270.9322 1-4 EEL = 341488.3558 VDWAALS = 228412.0866 EELEC = -2877392.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 77064.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644481.3999 EKtot = 487121.6602 EPtot = -2131603.0601 BOND = 20092.4284 ANGLE = 54269.1638 DIHED = 76313.2470 1-4 NB = 25375.9495 1-4 EEL = 341470.6896 VDWAALS = 229960.7476 EELEC = -2879085.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 77065.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644476.9512 EKtot = 488989.4533 EPtot = -2133466.4045 BOND = 20553.2872 ANGLE = 54310.9114 DIHED = 76212.1579 1-4 NB = 25250.9260 1-4 EEL = 341615.9412 VDWAALS = 230145.8426 EELEC = -2881555.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 77066.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644469.4757 EKtot = 488318.0359 EPtot = -2132787.5116 BOND = 20470.3878 ANGLE = 54440.1527 DIHED = 76194.3494 1-4 NB = 25344.8910 1-4 EEL = 341474.3890 VDWAALS = 230667.0471 EELEC = -2881378.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 77067.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644478.7595 EKtot = 488344.1081 EPtot = -2132822.8676 BOND = 20550.1793 ANGLE = 54207.5769 DIHED = 76351.2955 1-4 NB = 25341.7862 1-4 EEL = 341378.7486 VDWAALS = 230843.5253 EELEC = -2881495.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 77068.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644477.2170 EKtot = 488091.0510 EPtot = -2132568.2679 BOND = 20500.3337 ANGLE = 54419.4059 DIHED = 76256.0565 1-4 NB = 25320.9558 1-4 EEL = 341377.8115 VDWAALS = 230699.6562 EELEC = -2881142.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 77069.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644474.1399 EKtot = 487806.3104 EPtot = -2132280.4503 BOND = 20708.6554 ANGLE = 54143.7762 DIHED = 76181.4133 1-4 NB = 25235.0421 1-4 EEL = 341434.6961 VDWAALS = 230851.8301 EELEC = -2880835.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 77070.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644467.1435 EKtot = 487801.1389 EPtot = -2132268.2824 BOND = 20377.8548 ANGLE = 54484.5579 DIHED = 76282.1498 1-4 NB = 25428.6968 1-4 EEL = 341700.9363 VDWAALS = 231636.4535 EELEC = -2882178.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 77071.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644476.2092 EKtot = 488326.0847 EPtot = -2132802.2939 BOND = 20543.0745 ANGLE = 54210.4023 DIHED = 76272.8361 1-4 NB = 25100.6208 1-4 EEL = 341200.8001 VDWAALS = 231189.5331 EELEC = -2881319.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 77072.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644480.9540 EKtot = 488109.9836 EPtot = -2132590.9375 BOND = 20311.3083 ANGLE = 54228.3439 DIHED = 76306.5248 1-4 NB = 25296.0600 1-4 EEL = 341505.6729 VDWAALS = 230284.0402 EELEC = -2880522.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 77073.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644471.2585 EKtot = 487768.6906 EPtot = -2132239.9491 BOND = 20575.2802 ANGLE = 54473.8176 DIHED = 76333.2812 1-4 NB = 25320.4523 1-4 EEL = 341396.5364 VDWAALS = 230430.0294 EELEC = -2880769.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 77074.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644472.1704 EKtot = 487753.3721 EPtot = -2132225.5425 BOND = 20563.8952 ANGLE = 54696.9244 DIHED = 76119.0990 1-4 NB = 25323.1045 1-4 EEL = 341271.9658 VDWAALS = 230562.0223 EELEC = -2880762.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 77075.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644482.9986 EKtot = 488211.4406 EPtot = -2132694.4392 BOND = 20556.0538 ANGLE = 54353.5797 DIHED = 76359.2243 1-4 NB = 25255.2578 1-4 EEL = 341289.9967 VDWAALS = 230540.2653 EELEC = -2881048.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 77076.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644475.1752 EKtot = 487909.4206 EPtot = -2132384.5958 BOND = 20522.2167 ANGLE = 54502.1889 DIHED = 76373.4990 1-4 NB = 25202.4387 1-4 EEL = 341155.2846 VDWAALS = 230067.2879 EELEC = -2880207.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 77077.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644475.7628 EKtot = 487341.1854 EPtot = -2131816.9482 BOND = 20567.7171 ANGLE = 54436.1717 DIHED = 76396.7591 1-4 NB = 25143.6253 1-4 EEL = 341009.3218 VDWAALS = 231418.0713 EELEC = -2880788.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 77078.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644474.3439 EKtot = 487731.1302 EPtot = -2132205.4740 BOND = 20401.7466 ANGLE = 54352.4585 DIHED = 76279.5385 1-4 NB = 25249.1004 1-4 EEL = 341260.9075 VDWAALS = 230452.9111 EELEC = -2880202.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 77079.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644475.6781 EKtot = 486984.7923 EPtot = -2131460.4704 BOND = 20519.7220 ANGLE = 54416.6003 DIHED = 76192.8811 1-4 NB = 25264.0959 1-4 EEL = 341771.6087 VDWAALS = 229131.5595 EELEC = -2878756.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 77080.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644470.9414 EKtot = 488099.6266 EPtot = -2132570.5679 BOND = 20404.4146 ANGLE = 54452.1622 DIHED = 76220.3581 1-4 NB = 25251.9272 1-4 EEL = 341534.9635 VDWAALS = 230377.0977 EELEC = -2880811.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 77081.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644474.3162 EKtot = 488640.7907 EPtot = -2133115.1070 BOND = 20513.2796 ANGLE = 54548.1756 DIHED = 76303.7440 1-4 NB = 25219.3100 1-4 EEL = 341266.6647 VDWAALS = 230620.3923 EELEC = -2881586.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 77082.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644474.5234 EKtot = 487745.6378 EPtot = -2132220.1612 BOND = 20413.3355 ANGLE = 54287.0270 DIHED = 76293.1462 1-4 NB = 25327.2827 1-4 EEL = 341452.7874 VDWAALS = 230418.4602 EELEC = -2880412.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 77083.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644476.2213 EKtot = 488114.8342 EPtot = -2132591.0556 BOND = 20474.5871 ANGLE = 54574.5445 DIHED = 76160.3151 1-4 NB = 25238.0537 1-4 EEL = 341113.8616 VDWAALS = 230121.4234 EELEC = -2880273.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 77084.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644471.3599 EKtot = 487477.5062 EPtot = -2131948.8661 BOND = 20383.1871 ANGLE = 54452.8273 DIHED = 76385.4579 1-4 NB = 25167.5809 1-4 EEL = 341360.7943 VDWAALS = 230772.2770 EELEC = -2880470.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 77085.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644474.5368 EKtot = 488507.7230 EPtot = -2132982.2598 BOND = 20318.4737 ANGLE = 54189.6903 DIHED = 76133.1884 1-4 NB = 25271.2270 1-4 EEL = 341602.7312 VDWAALS = 230393.8897 EELEC = -2880891.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 77086.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644480.1523 EKtot = 487900.5200 EPtot = -2132380.6723 BOND = 20327.6050 ANGLE = 54185.9093 DIHED = 76213.5186 1-4 NB = 25321.8151 1-4 EEL = 341207.6167 VDWAALS = 229799.3015 EELEC = -2879436.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 77087.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644472.1852 EKtot = 487799.8431 EPtot = -2132272.0284 BOND = 20412.6186 ANGLE = 54249.5707 DIHED = 76108.2281 1-4 NB = 25390.3995 1-4 EEL = 341598.5462 VDWAALS = 230267.6929 EELEC = -2880299.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 77088.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644469.3781 EKtot = 487869.0163 EPtot = -2132338.3944 BOND = 20474.3747 ANGLE = 54734.1965 DIHED = 76148.3774 1-4 NB = 25231.0466 1-4 EEL = 341185.8631 VDWAALS = 231676.0345 EELEC = -2881788.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 77089.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644472.1540 EKtot = 487254.6253 EPtot = -2131726.7793 BOND = 20384.4771 ANGLE = 54450.7364 DIHED = 76297.6360 1-4 NB = 25402.7071 1-4 EEL = 341398.3074 VDWAALS = 230345.4790 EELEC = -2880006.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 77090.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644477.7283 EKtot = 488353.4933 EPtot = -2132831.2216 BOND = 20428.2043 ANGLE = 54238.6057 DIHED = 76240.9945 1-4 NB = 25218.2150 1-4 EEL = 341226.9775 VDWAALS = 230236.6722 EELEC = -2880420.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 77091.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644471.4649 EKtot = 487582.9961 EPtot = -2132054.4610 BOND = 20701.7480 ANGLE = 54152.2486 DIHED = 76206.9740 1-4 NB = 25280.8394 1-4 EEL = 341386.0407 VDWAALS = 229922.4294 EELEC = -2879704.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 77092.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644475.4141 EKtot = 488213.2030 EPtot = -2132688.6172 BOND = 20674.6899 ANGLE = 53891.5215 DIHED = 76285.5353 1-4 NB = 25233.8831 1-4 EEL = 341248.1214 VDWAALS = 230160.8426 EELEC = -2880183.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 77093.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644472.5989 EKtot = 487753.9433 EPtot = -2132226.5422 BOND = 20532.3765 ANGLE = 54446.0047 DIHED = 76137.4369 1-4 NB = 25275.6311 1-4 EEL = 341023.8420 VDWAALS = 230247.2462 EELEC = -2879889.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 77094.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644475.8707 EKtot = 486873.2474 EPtot = -2131349.1180 BOND = 20367.0745 ANGLE = 54317.4597 DIHED = 76241.8430 1-4 NB = 25422.3322 1-4 EEL = 341432.2065 VDWAALS = 230508.6039 EELEC = -2879638.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 77095.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644473.1741 EKtot = 487946.1751 EPtot = -2132419.3492 BOND = 20554.8856 ANGLE = 54597.3211 DIHED = 76183.1534 1-4 NB = 25245.9283 1-4 EEL = 340981.8954 VDWAALS = 230757.7534 EELEC = -2880740.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 77096.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644475.8443 EKtot = 487544.8676 EPtot = -2132020.7119 BOND = 20375.7416 ANGLE = 54016.3664 DIHED = 76091.6733 1-4 NB = 25339.2262 1-4 EEL = 341667.1751 VDWAALS = 231597.9014 EELEC = -2881108.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 77097.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644472.8042 EKtot = 487424.8743 EPtot = -2131897.6785 BOND = 20590.9070 ANGLE = 54166.4503 DIHED = 76142.7104 1-4 NB = 25345.8657 1-4 EEL = 341441.6196 VDWAALS = 230380.6835 EELEC = -2879965.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 77098.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644475.1008 EKtot = 487924.7328 EPtot = -2132399.8336 BOND = 20424.0874 ANGLE = 54311.2237 DIHED = 76379.7746 1-4 NB = 25295.9298 1-4 EEL = 341373.1986 VDWAALS = 231990.7927 EELEC = -2882174.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 77099.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644473.9888 EKtot = 488003.3925 EPtot = -2132477.3814 BOND = 20527.3575 ANGLE = 54381.7146 DIHED = 76224.5662 1-4 NB = 25300.3066 1-4 EEL = 341230.1165 VDWAALS = 231820.5578 EELEC = -2881962.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 77100.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644472.1615 EKtot = 487520.6197 EPtot = -2131992.7812 BOND = 20313.4572 ANGLE = 54504.2193 DIHED = 76318.4043 1-4 NB = 25246.7401 1-4 EEL = 341311.8673 VDWAALS = 231185.1605 EELEC = -2880872.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 77101.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644471.1181 EKtot = 487652.6891 EPtot = -2132123.8073 BOND = 20469.5964 ANGLE = 54467.0301 DIHED = 76205.5622 1-4 NB = 25330.8814 1-4 EEL = 341491.1552 VDWAALS = 231561.8957 EELEC = -2881649.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 77102.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644476.2693 EKtot = 487744.8977 EPtot = -2132221.1670 BOND = 20255.1095 ANGLE = 54452.7168 DIHED = 76177.1325 1-4 NB = 25382.3265 1-4 EEL = 341503.2561 VDWAALS = 230711.8982 EELEC = -2880703.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 77103.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644471.1187 EKtot = 487578.0603 EPtot = -2132049.1789 BOND = 20662.3491 ANGLE = 54131.0451 DIHED = 76127.0492 1-4 NB = 25225.8266 1-4 EEL = 341197.3579 VDWAALS = 230284.4007 EELEC = -2879677.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 77104.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644475.4877 EKtot = 487821.0383 EPtot = -2132296.5260 BOND = 20352.4731 ANGLE = 54304.4401 DIHED = 76145.4600 1-4 NB = 25273.9171 1-4 EEL = 341214.9343 VDWAALS = 230231.2870 EELEC = -2879819.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 77105.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644476.5346 EKtot = 488120.3104 EPtot = -2132596.8450 BOND = 20498.0449 ANGLE = 54072.9583 DIHED = 76251.0209 1-4 NB = 25255.3494 1-4 EEL = 341374.3519 VDWAALS = 230307.4503 EELEC = -2880356.0207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 77106.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644477.4440 EKtot = 487447.1563 EPtot = -2131924.6003 BOND = 20502.1875 ANGLE = 54093.2507 DIHED = 76374.8142 1-4 NB = 25301.5391 1-4 EEL = 341417.1638 VDWAALS = 230566.9216 EELEC = -2880180.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 77107.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644483.7690 EKtot = 488134.1237 EPtot = -2132617.8927 BOND = 20531.0211 ANGLE = 54125.0373 DIHED = 76163.4971 1-4 NB = 25244.4909 1-4 EEL = 341331.3731 VDWAALS = 230798.1189 EELEC = -2880811.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 77108.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644476.9771 EKtot = 487443.7075 EPtot = -2131920.6846 BOND = 20348.2250 ANGLE = 54258.8182 DIHED = 76260.9314 1-4 NB = 25305.1844 1-4 EEL = 341409.0079 VDWAALS = 231428.1582 EELEC = -2880931.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 77109.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644479.3852 EKtot = 487687.5024 EPtot = -2132166.8876 BOND = 20563.8359 ANGLE = 54068.4466 DIHED = 76175.4087 1-4 NB = 25202.3233 1-4 EEL = 341325.6204 VDWAALS = 230636.9342 EELEC = -2880139.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 77110.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644475.6440 EKtot = 488519.1194 EPtot = -2132994.7634 BOND = 20477.3796 ANGLE = 54376.7212 DIHED = 76253.8890 1-4 NB = 25293.9328 1-4 EEL = 341387.8275 VDWAALS = 230055.7390 EELEC = -2880840.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 77111.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644473.9382 EKtot = 487287.9066 EPtot = -2131761.8448 BOND = 20396.6404 ANGLE = 54289.8706 DIHED = 76167.2872 1-4 NB = 25279.4621 1-4 EEL = 341516.1440 VDWAALS = 230282.2341 EELEC = -2879693.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 77112.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644477.2578 EKtot = 488112.9071 EPtot = -2132590.1649 BOND = 20451.9706 ANGLE = 54228.2141 DIHED = 76119.9323 1-4 NB = 25251.4964 1-4 EEL = 341078.8228 VDWAALS = 230659.0608 EELEC = -2880379.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 77113.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644477.3543 EKtot = 487553.1447 EPtot = -2132030.4990 BOND = 20404.5554 ANGLE = 54310.3171 DIHED = 76340.0968 1-4 NB = 25202.2192 1-4 EEL = 341337.5112 VDWAALS = 229699.3408 EELEC = -2879324.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 77114.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644470.8978 EKtot = 487495.9039 EPtot = -2131966.8018 BOND = 20535.7119 ANGLE = 54368.6428 DIHED = 76259.9123 1-4 NB = 25188.5412 1-4 EEL = 340943.3307 VDWAALS = 230525.7216 EELEC = -2879788.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 77115.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644475.3672 EKtot = 487622.5501 EPtot = -2132097.9174 BOND = 20372.0659 ANGLE = 54209.5280 DIHED = 76071.4681 1-4 NB = 25210.8635 1-4 EEL = 341091.3256 VDWAALS = 230406.8821 EELEC = -2879460.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 77116.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644473.9826 EKtot = 487435.1642 EPtot = -2131909.1467 BOND = 20291.3834 ANGLE = 54134.8591 DIHED = 76152.9051 1-4 NB = 25304.9599 1-4 EEL = 341362.7800 VDWAALS = 231030.4524 EELEC = -2880186.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 77117.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644475.4329 EKtot = 488232.3488 EPtot = -2132707.7818 BOND = 20295.9978 ANGLE = 54284.2956 DIHED = 76205.8246 1-4 NB = 25309.0965 1-4 EEL = 341098.0577 VDWAALS = 230373.2628 EELEC = -2880274.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 77118.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644473.8463 EKtot = 487223.6655 EPtot = -2131697.5117 BOND = 20572.1352 ANGLE = 54498.8103 DIHED = 76178.3118 1-4 NB = 25207.2087 1-4 EEL = 341052.5213 VDWAALS = 230237.9834 EELEC = -2879444.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 77119.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644478.3092 EKtot = 488403.7082 EPtot = -2132882.0174 BOND = 20576.4716 ANGLE = 53836.7348 DIHED = 76279.5177 1-4 NB = 25335.8426 1-4 EEL = 341258.3815 VDWAALS = 231236.0253 EELEC = -2881404.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 77120.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644474.2280 EKtot = 487711.8703 EPtot = -2132186.0983 BOND = 20406.5849 ANGLE = 54616.6674 DIHED = 76089.4803 1-4 NB = 25357.3890 1-4 EEL = 341099.1357 VDWAALS = 231463.9167 EELEC = -2881219.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 77121.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644474.0438 EKtot = 487439.4465 EPtot = -2131913.4904 BOND = 20444.2138 ANGLE = 54337.1793 DIHED = 76037.8610 1-4 NB = 25183.7944 1-4 EEL = 341178.5581 VDWAALS = 229766.6396 EELEC = -2878861.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 77122.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644474.0570 EKtot = 487470.9175 EPtot = -2131944.9745 BOND = 20540.7859 ANGLE = 54476.4357 DIHED = 76096.7350 1-4 NB = 25198.3930 1-4 EEL = 340973.2314 VDWAALS = 230492.9174 EELEC = -2879723.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 77123.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644475.1350 EKtot = 487033.8482 EPtot = -2131508.9832 BOND = 20488.1941 ANGLE = 54255.9547 DIHED = 76191.8508 1-4 NB = 25213.3561 1-4 EEL = 341117.5697 VDWAALS = 230044.1017 EELEC = -2878820.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 77124.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644475.0155 EKtot = 487096.3082 EPtot = -2131571.3237 BOND = 20574.8676 ANGLE = 54457.9232 DIHED = 76242.6956 1-4 NB = 25222.2730 1-4 EEL = 341260.3963 VDWAALS = 231229.1665 EELEC = -2880558.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 77125.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644474.2887 EKtot = 488036.9099 EPtot = -2132511.1985 BOND = 20543.8621 ANGLE = 54319.1800 DIHED = 76118.6265 1-4 NB = 25312.2594 1-4 EEL = 341086.8198 VDWAALS = 231231.4603 EELEC = -2881123.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 77126.000 TEMP(K) = 318.06 PRESS = 0.0 Etot = -1644468.2968 EKtot = 486551.4372 EPtot = -2131019.7340 BOND = 20464.2086 ANGLE = 54477.0958 DIHED = 76291.6384 1-4 NB = 25239.5938 1-4 EEL = 341373.3463 VDWAALS = 231602.8324 EELEC = -2880468.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 77127.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644476.1083 EKtot = 487294.3815 EPtot = -2131770.4898 BOND = 20486.9800 ANGLE = 54436.1558 DIHED = 76283.9488 1-4 NB = 25368.7295 1-4 EEL = 341062.4296 VDWAALS = 231055.2507 EELEC = -2880463.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 77128.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644471.6452 EKtot = 487623.8045 EPtot = -2132095.4497 BOND = 20451.5365 ANGLE = 54431.2763 DIHED = 76196.9944 1-4 NB = 25384.6762 1-4 EEL = 341136.9895 VDWAALS = 231129.7116 EELEC = -2880826.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 77129.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644476.6518 EKtot = 488180.1837 EPtot = -2132656.8355 BOND = 20424.9098 ANGLE = 54510.4234 DIHED = 76189.9484 1-4 NB = 25203.9469 1-4 EEL = 341521.6560 VDWAALS = 230353.8351 EELEC = -2880861.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 77130.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644475.8806 EKtot = 487697.4705 EPtot = -2132173.3511 BOND = 20586.8819 ANGLE = 54460.2972 DIHED = 76257.1971 1-4 NB = 25317.1456 1-4 EEL = 341169.5853 VDWAALS = 229400.9927 EELEC = -2879365.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 77131.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644476.8340 EKtot = 488409.0576 EPtot = -2132885.8916 BOND = 20357.5239 ANGLE = 54367.5827 DIHED = 76245.4479 1-4 NB = 25352.7398 1-4 EEL = 341589.6029 VDWAALS = 231560.8715 EELEC = -2882359.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 77132.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644473.4401 EKtot = 487216.9998 EPtot = -2131690.4399 BOND = 20651.8795 ANGLE = 54295.0579 DIHED = 76376.5197 1-4 NB = 25310.0102 1-4 EEL = 341343.3254 VDWAALS = 229939.4549 EELEC = -2879606.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 77133.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644473.5033 EKtot = 487417.1452 EPtot = -2131890.6485 BOND = 20395.2300 ANGLE = 54084.6338 DIHED = 76362.1533 1-4 NB = 25256.0113 1-4 EEL = 341450.0795 VDWAALS = 229622.5221 EELEC = -2879061.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 77134.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644469.5087 EKtot = 487429.5831 EPtot = -2131899.0919 BOND = 20463.5188 ANGLE = 54497.9341 DIHED = 76181.2796 1-4 NB = 25261.0023 1-4 EEL = 341214.1869 VDWAALS = 230034.8284 EELEC = -2879551.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 77135.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644477.6208 EKtot = 488073.8200 EPtot = -2132551.4408 BOND = 20454.4224 ANGLE = 54342.8054 DIHED = 76026.9693 1-4 NB = 25196.3358 1-4 EEL = 341277.6776 VDWAALS = 230727.0458 EELEC = -2880576.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 77136.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644470.5388 EKtot = 487656.7125 EPtot = -2132127.2514 BOND = 20602.1263 ANGLE = 54491.8106 DIHED = 76435.3761 1-4 NB = 25195.8677 1-4 EEL = 341400.1063 VDWAALS = 230854.8492 EELEC = -2881107.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 77137.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644469.0367 EKtot = 487581.6462 EPtot = -2132050.6829 BOND = 20397.1710 ANGLE = 54617.9401 DIHED = 76241.8267 1-4 NB = 25369.9784 1-4 EEL = 341308.4653 VDWAALS = 231268.7758 EELEC = -2881254.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 77138.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644476.6920 EKtot = 488178.1138 EPtot = -2132654.8057 BOND = 20253.9642 ANGLE = 54360.5796 DIHED = 75988.2379 1-4 NB = 25414.4480 1-4 EEL = 341287.3651 VDWAALS = 232342.9106 EELEC = -2882302.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 77139.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644479.8119 EKtot = 488195.9955 EPtot = -2132675.8074 BOND = 20467.0840 ANGLE = 54365.5885 DIHED = 76158.0047 1-4 NB = 25229.9263 1-4 EEL = 341287.9712 VDWAALS = 230208.5506 EELEC = -2880392.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 77140.000 TEMP(K) = 318.15 PRESS = 0.0 Etot = -1644471.3304 EKtot = 486690.3561 EPtot = -2131161.6865 BOND = 20448.1095 ANGLE = 54601.4353 DIHED = 76379.3006 1-4 NB = 25202.4037 1-4 EEL = 341036.9117 VDWAALS = 230390.0392 EELEC = -2879219.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 77141.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644479.1982 EKtot = 487848.3402 EPtot = -2132327.5383 BOND = 20583.8478 ANGLE = 54425.7707 DIHED = 76226.5427 1-4 NB = 25235.0201 1-4 EEL = 340801.0622 VDWAALS = 229994.4831 EELEC = -2879594.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 77142.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644470.9282 EKtot = 486939.6335 EPtot = -2131410.5617 BOND = 20349.4871 ANGLE = 54451.8027 DIHED = 76132.4595 1-4 NB = 25323.7142 1-4 EEL = 341219.3220 VDWAALS = 230471.8040 EELEC = -2879359.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 77143.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644470.2060 EKtot = 488260.3205 EPtot = -2132730.5264 BOND = 20659.0833 ANGLE = 54375.2015 DIHED = 76213.2396 1-4 NB = 25138.9412 1-4 EEL = 340940.8141 VDWAALS = 231356.0991 EELEC = -2881413.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 77144.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644476.3420 EKtot = 487916.3754 EPtot = -2132392.7174 BOND = 20373.7216 ANGLE = 54062.4219 DIHED = 76337.8780 1-4 NB = 25236.2320 1-4 EEL = 341252.8467 VDWAALS = 230306.6077 EELEC = -2879962.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 77145.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644473.7001 EKtot = 487817.4380 EPtot = -2132291.1381 BOND = 20279.1788 ANGLE = 54415.2103 DIHED = 76243.3363 1-4 NB = 25274.0223 1-4 EEL = 341207.3167 VDWAALS = 230866.9032 EELEC = -2880577.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 77146.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644476.0405 EKtot = 487488.4947 EPtot = -2131964.5353 BOND = 20222.5019 ANGLE = 54070.9225 DIHED = 76354.4386 1-4 NB = 25261.6451 1-4 EEL = 341460.2226 VDWAALS = 230651.5069 EELEC = -2879985.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 77147.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644475.9477 EKtot = 487868.7970 EPtot = -2132344.7447 BOND = 20330.6124 ANGLE = 54166.4467 DIHED = 76314.9486 1-4 NB = 25257.1803 1-4 EEL = 341147.2004 VDWAALS = 230373.9358 EELEC = -2879935.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 77148.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644475.3700 EKtot = 487490.2606 EPtot = -2131965.6307 BOND = 20431.9173 ANGLE = 54036.7621 DIHED = 76029.4301 1-4 NB = 25278.5625 1-4 EEL = 341319.3427 VDWAALS = 231166.9692 EELEC = -2880228.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 77149.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644472.5470 EKtot = 487532.6913 EPtot = -2132005.2383 BOND = 20297.8301 ANGLE = 54372.2751 DIHED = 76228.6768 1-4 NB = 25334.8806 1-4 EEL = 341331.3230 VDWAALS = 230060.2312 EELEC = -2879630.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 77150.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644473.3138 EKtot = 488229.9168 EPtot = -2132703.2306 BOND = 20252.8722 ANGLE = 54169.2963 DIHED = 76283.0993 1-4 NB = 25360.8875 1-4 EEL = 341166.5626 VDWAALS = 231055.4691 EELEC = -2880991.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 77151.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644477.6561 EKtot = 487801.2268 EPtot = -2132278.8829 BOND = 20259.0314 ANGLE = 54235.5346 DIHED = 76146.7587 1-4 NB = 25353.0448 1-4 EEL = 341269.9287 VDWAALS = 230591.1613 EELEC = -2880134.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 77152.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644471.4703 EKtot = 488131.0695 EPtot = -2132602.5398 BOND = 20465.6239 ANGLE = 54223.2009 DIHED = 76238.7210 1-4 NB = 25271.7755 1-4 EEL = 341160.2448 VDWAALS = 229924.1279 EELEC = -2879886.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 77153.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644463.3899 EKtot = 487467.7339 EPtot = -2131931.1238 BOND = 20532.5841 ANGLE = 54243.0324 DIHED = 76264.5277 1-4 NB = 25197.3822 1-4 EEL = 341277.3294 VDWAALS = 229970.8636 EELEC = -2879416.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 77154.000 TEMP(K) = 318.11 PRESS = 0.0 Etot = -1644460.9369 EKtot = 486627.5798 EPtot = -2131088.5168 BOND = 20582.7605 ANGLE = 54245.7454 DIHED = 76306.5873 1-4 NB = 25277.1544 1-4 EEL = 341230.9879 VDWAALS = 230555.0043 EELEC = -2879286.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 77155.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644472.0376 EKtot = 487976.2678 EPtot = -2132448.3055 BOND = 20454.1905 ANGLE = 54392.8002 DIHED = 76118.1235 1-4 NB = 25289.6925 1-4 EEL = 341380.2458 VDWAALS = 229921.1496 EELEC = -2880004.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 77156.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644472.5191 EKtot = 488030.4850 EPtot = -2132503.0041 BOND = 20390.0065 ANGLE = 54213.1826 DIHED = 76232.8635 1-4 NB = 25242.1755 1-4 EEL = 341320.0342 VDWAALS = 230958.7581 EELEC = -2880860.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 77157.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644481.4175 EKtot = 488385.4236 EPtot = -2132866.8411 BOND = 20388.3387 ANGLE = 54174.9729 DIHED = 76286.6078 1-4 NB = 25252.1637 1-4 EEL = 341168.3940 VDWAALS = 231044.1648 EELEC = -2881181.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 77158.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644479.0544 EKtot = 487467.3814 EPtot = -2131946.4358 BOND = 20248.4681 ANGLE = 54320.7115 DIHED = 76337.2294 1-4 NB = 25293.1571 1-4 EEL = 341177.1147 VDWAALS = 231074.0738 EELEC = -2880397.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 77159.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644475.5139 EKtot = 487873.3509 EPtot = -2132348.8648 BOND = 20523.2222 ANGLE = 54086.6106 DIHED = 76150.7193 1-4 NB = 25271.4096 1-4 EEL = 341424.5740 VDWAALS = 229660.2424 EELEC = -2879465.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 77160.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644474.1753 EKtot = 487424.9723 EPtot = -2131899.1475 BOND = 20398.5084 ANGLE = 54025.7668 DIHED = 76241.2803 1-4 NB = 25238.8432 1-4 EEL = 341159.5194 VDWAALS = 230637.3735 EELEC = -2879600.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 77161.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644474.6463 EKtot = 487358.5877 EPtot = -2131833.2339 BOND = 20458.9181 ANGLE = 54159.5125 DIHED = 76255.8082 1-4 NB = 25301.2285 1-4 EEL = 341559.3556 VDWAALS = 230850.4049 EELEC = -2880418.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 77162.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644465.5286 EKtot = 486986.1377 EPtot = -2131451.6664 BOND = 20630.0947 ANGLE = 54451.7968 DIHED = 76131.5413 1-4 NB = 25154.9336 1-4 EEL = 341036.0417 VDWAALS = 230068.6269 EELEC = -2878924.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 77163.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644471.1497 EKtot = 487678.4899 EPtot = -2132149.6396 BOND = 20605.0830 ANGLE = 54131.5028 DIHED = 76291.9238 1-4 NB = 25169.6135 1-4 EEL = 340852.6194 VDWAALS = 231785.5355 EELEC = -2880985.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 77164.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644476.3509 EKtot = 488624.7703 EPtot = -2133101.1212 BOND = 20345.7533 ANGLE = 54259.3889 DIHED = 76230.9949 1-4 NB = 25458.3712 1-4 EEL = 341203.4109 VDWAALS = 230239.2245 EELEC = -2880838.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 77165.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644468.9860 EKtot = 487327.8183 EPtot = -2131796.8043 BOND = 20530.9224 ANGLE = 54129.5433 DIHED = 76013.8692 1-4 NB = 25296.0862 1-4 EEL = 341184.7667 VDWAALS = 230362.7576 EELEC = -2879314.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 77166.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644466.4203 EKtot = 487192.5800 EPtot = -2131659.0003 BOND = 20509.2176 ANGLE = 54596.5685 DIHED = 76291.1550 1-4 NB = 25111.8822 1-4 EEL = 340938.3218 VDWAALS = 231616.0389 EELEC = -2880722.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 77167.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644471.1476 EKtot = 487807.1775 EPtot = -2132278.3251 BOND = 20530.9588 ANGLE = 54527.3517 DIHED = 76205.4156 1-4 NB = 25230.3203 1-4 EEL = 341012.8017 VDWAALS = 231552.6443 EELEC = -2881337.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 77168.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644477.4681 EKtot = 488366.8781 EPtot = -2132844.3461 BOND = 20484.5039 ANGLE = 54322.2065 DIHED = 76223.2351 1-4 NB = 25242.9747 1-4 EEL = 341261.4482 VDWAALS = 230100.4121 EELEC = -2880479.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 77169.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644470.6024 EKtot = 487873.8843 EPtot = -2132344.4867 BOND = 20466.6222 ANGLE = 54347.5631 DIHED = 76278.5926 1-4 NB = 25288.0322 1-4 EEL = 341185.1736 VDWAALS = 229862.7938 EELEC = -2879773.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 77170.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644473.1267 EKtot = 487333.1596 EPtot = -2131806.2863 BOND = 20343.4534 ANGLE = 54323.4330 DIHED = 76280.7829 1-4 NB = 25272.2697 1-4 EEL = 340999.7776 VDWAALS = 231028.9530 EELEC = -2880054.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 77171.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644476.5532 EKtot = 487514.6015 EPtot = -2131991.1547 BOND = 20382.3674 ANGLE = 54220.4623 DIHED = 76243.3173 1-4 NB = 25310.1634 1-4 EEL = 341215.6562 VDWAALS = 229114.5578 EELEC = -2878477.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 77172.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644471.5468 EKtot = 488044.9559 EPtot = -2132516.5027 BOND = 20519.2563 ANGLE = 54641.6518 DIHED = 76309.1986 1-4 NB = 25196.6593 1-4 EEL = 341078.5753 VDWAALS = 230906.3825 EELEC = -2881168.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 77173.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644473.8702 EKtot = 487712.5425 EPtot = -2132186.4128 BOND = 20530.6469 ANGLE = 54463.5199 DIHED = 76178.2344 1-4 NB = 25302.7005 1-4 EEL = 341281.0885 VDWAALS = 229716.3011 EELEC = -2879658.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 77174.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644471.1755 EKtot = 487328.7312 EPtot = -2131799.9066 BOND = 20566.0172 ANGLE = 54444.6608 DIHED = 76401.5558 1-4 NB = 25266.5549 1-4 EEL = 341294.1772 VDWAALS = 230422.3865 EELEC = -2880195.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 77175.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644476.0001 EKtot = 487797.3061 EPtot = -2132273.3062 BOND = 20567.6826 ANGLE = 54293.0334 DIHED = 76334.0177 1-4 NB = 25250.3451 1-4 EEL = 341358.4360 VDWAALS = 230993.4540 EELEC = -2881070.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 77176.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644476.0596 EKtot = 487769.7602 EPtot = -2132245.8197 BOND = 20628.4406 ANGLE = 54139.0346 DIHED = 76359.4081 1-4 NB = 25297.9706 1-4 EEL = 341381.6890 VDWAALS = 230063.1735 EELEC = -2880115.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 77177.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644473.7184 EKtot = 487686.4282 EPtot = -2132160.1466 BOND = 20652.1856 ANGLE = 54264.3036 DIHED = 76309.8286 1-4 NB = 25227.6879 1-4 EEL = 341256.3417 VDWAALS = 232203.7079 EELEC = -2882074.2019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 77178.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644474.7741 EKtot = 488316.3465 EPtot = -2132791.1206 BOND = 20501.1066 ANGLE = 53980.9590 DIHED = 76222.3970 1-4 NB = 25382.1677 1-4 EEL = 341183.8832 VDWAALS = 230406.5683 EELEC = -2880468.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 77179.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644475.6902 EKtot = 488170.1824 EPtot = -2132645.8726 BOND = 20680.8360 ANGLE = 54064.6878 DIHED = 76443.4830 1-4 NB = 25325.1039 1-4 EEL = 341312.9172 VDWAALS = 230838.3940 EELEC = -2881311.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 77180.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644480.2976 EKtot = 488198.8443 EPtot = -2132679.1419 BOND = 20124.1744 ANGLE = 54330.7766 DIHED = 76100.0019 1-4 NB = 25290.3933 1-4 EEL = 341255.6501 VDWAALS = 232765.8757 EELEC = -2882546.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 77181.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644474.6035 EKtot = 488439.0016 EPtot = -2132913.6051 BOND = 20276.9021 ANGLE = 54396.0799 DIHED = 76250.9942 1-4 NB = 25339.7777 1-4 EEL = 341435.6148 VDWAALS = 231900.5770 EELEC = -2882513.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 77182.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644469.8038 EKtot = 487142.3199 EPtot = -2131612.1238 BOND = 20514.0635 ANGLE = 54096.2728 DIHED = 76207.3064 1-4 NB = 25385.5163 1-4 EEL = 341280.6311 VDWAALS = 230987.2472 EELEC = -2880083.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 77183.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644471.7225 EKtot = 488610.9713 EPtot = -2133082.6938 BOND = 20533.8568 ANGLE = 54410.9618 DIHED = 76170.4164 1-4 NB = 25163.3021 1-4 EEL = 340680.6114 VDWAALS = 230369.5667 EELEC = -2880411.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 77184.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644474.6824 EKtot = 488156.9943 EPtot = -2132631.6766 BOND = 20494.5317 ANGLE = 54173.5185 DIHED = 76168.0781 1-4 NB = 25176.2845 1-4 EEL = 341166.1293 VDWAALS = 231332.9617 EELEC = -2881143.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 77185.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644472.2305 EKtot = 486868.6378 EPtot = -2131340.8682 BOND = 20541.3816 ANGLE = 54447.2824 DIHED = 76216.7573 1-4 NB = 25269.7874 1-4 EEL = 341190.7298 VDWAALS = 229858.0955 EELEC = -2878864.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 77186.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644479.1327 EKtot = 488719.1115 EPtot = -2133198.2442 BOND = 20506.0586 ANGLE = 53830.3905 DIHED = 76175.5895 1-4 NB = 25253.9338 1-4 EEL = 341426.8120 VDWAALS = 230411.3457 EELEC = -2880802.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 77187.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644477.3827 EKtot = 487457.6063 EPtot = -2131934.9890 BOND = 20638.2750 ANGLE = 54383.9614 DIHED = 76111.4374 1-4 NB = 25267.7018 1-4 EEL = 341206.2345 VDWAALS = 229106.8884 EELEC = -2878649.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 77188.000 TEMP(K) = 319.75 PRESS = 0.0 Etot = -1644481.2216 EKtot = 489136.8153 EPtot = -2133618.0369 BOND = 20616.5353 ANGLE = 53988.2075 DIHED = 76249.1960 1-4 NB = 25206.3977 1-4 EEL = 341242.9692 VDWAALS = 230643.3214 EELEC = -2881564.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 77189.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644471.0635 EKtot = 486740.5780 EPtot = -2131211.6415 BOND = 20363.2820 ANGLE = 54373.0641 DIHED = 76129.5094 1-4 NB = 25367.7822 1-4 EEL = 341693.1808 VDWAALS = 231418.9091 EELEC = -2880557.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 77190.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644473.6083 EKtot = 487162.2342 EPtot = -2131635.8424 BOND = 20595.9691 ANGLE = 54477.6976 DIHED = 76165.3119 1-4 NB = 25181.4975 1-4 EEL = 341230.1124 VDWAALS = 231435.3252 EELEC = -2880721.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 77191.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644474.1322 EKtot = 488022.1859 EPtot = -2132496.3180 BOND = 20457.1367 ANGLE = 54339.6727 DIHED = 76348.7659 1-4 NB = 25239.0107 1-4 EEL = 341355.0917 VDWAALS = 230630.8975 EELEC = -2880866.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 77192.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644475.9453 EKtot = 488352.0234 EPtot = -2132827.9687 BOND = 20548.6894 ANGLE = 54519.6810 DIHED = 76241.3759 1-4 NB = 25166.7520 1-4 EEL = 341427.1675 VDWAALS = 231223.1645 EELEC = -2881954.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 77193.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644481.8449 EKtot = 488033.6419 EPtot = -2132515.4868 BOND = 20269.0818 ANGLE = 54041.6571 DIHED = 76217.4902 1-4 NB = 25409.1311 1-4 EEL = 341431.7629 VDWAALS = 230139.3742 EELEC = -2880023.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 77194.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644478.5865 EKtot = 488238.1812 EPtot = -2132716.7677 BOND = 20338.9197 ANGLE = 54270.6790 DIHED = 76092.0314 1-4 NB = 25336.2355 1-4 EEL = 341326.3891 VDWAALS = 230956.0376 EELEC = -2881037.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 77195.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644471.1212 EKtot = 487139.0031 EPtot = -2131610.1243 BOND = 20639.3978 ANGLE = 54434.7632 DIHED = 76403.9421 1-4 NB = 25167.6383 1-4 EEL = 341411.7707 VDWAALS = 229605.8484 EELEC = -2879273.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 77196.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644475.0389 EKtot = 488121.5430 EPtot = -2132596.5819 BOND = 20470.1393 ANGLE = 54308.4954 DIHED = 76203.0780 1-4 NB = 25224.9998 1-4 EEL = 341380.2580 VDWAALS = 229898.2400 EELEC = -2880081.7924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 77197.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644479.5353 EKtot = 488553.4312 EPtot = -2133032.9665 BOND = 20491.7768 ANGLE = 54139.7174 DIHED = 76170.6678 1-4 NB = 25324.9768 1-4 EEL = 341277.2492 VDWAALS = 231439.2089 EELEC = -2881876.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 77198.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644473.4765 EKtot = 487875.3512 EPtot = -2132348.8277 BOND = 20406.1817 ANGLE = 54280.7275 DIHED = 76170.2423 1-4 NB = 25312.9890 1-4 EEL = 341069.7578 VDWAALS = 228881.6447 EELEC = -2878470.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 77199.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644475.4160 EKtot = 487265.1922 EPtot = -2131740.6082 BOND = 20397.2871 ANGLE = 54457.7765 DIHED = 76303.1809 1-4 NB = 25134.7170 1-4 EEL = 341073.3712 VDWAALS = 230415.3728 EELEC = -2879522.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 77200.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644470.2647 EKtot = 488617.6836 EPtot = -2133087.9483 BOND = 20320.5405 ANGLE = 54436.8273 DIHED = 76329.1015 1-4 NB = 25341.5607 1-4 EEL = 341561.8332 VDWAALS = 230566.9936 EELEC = -2881644.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 77201.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644476.1289 EKtot = 487160.3601 EPtot = -2131636.4890 BOND = 20391.2919 ANGLE = 54357.1410 DIHED = 76241.9789 1-4 NB = 25386.5564 1-4 EEL = 341407.0337 VDWAALS = 231023.3743 EELEC = -2880443.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 77202.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644469.3544 EKtot = 487205.9524 EPtot = -2131675.3069 BOND = 20607.1313 ANGLE = 54434.9823 DIHED = 76198.3907 1-4 NB = 25245.7789 1-4 EEL = 341198.1979 VDWAALS = 229723.4652 EELEC = -2879083.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 77203.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644471.9164 EKtot = 487721.0229 EPtot = -2132192.9393 BOND = 20458.2181 ANGLE = 54292.5439 DIHED = 76205.6418 1-4 NB = 25225.0388 1-4 EEL = 341280.5952 VDWAALS = 230742.2069 EELEC = -2880397.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 77204.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644478.4788 EKtot = 488131.8353 EPtot = -2132610.3141 BOND = 20417.2114 ANGLE = 54155.1243 DIHED = 76130.0942 1-4 NB = 25200.3930 1-4 EEL = 341286.2645 VDWAALS = 231039.9460 EELEC = -2880839.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 77205.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644475.2588 EKtot = 488382.2214 EPtot = -2132857.4802 BOND = 20633.2537 ANGLE = 54079.3774 DIHED = 76376.8637 1-4 NB = 25256.6415 1-4 EEL = 341179.0593 VDWAALS = 230773.4499 EELEC = -2881156.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 77206.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644483.3904 EKtot = 488128.6691 EPtot = -2132612.0595 BOND = 20544.7560 ANGLE = 54420.6130 DIHED = 76094.0288 1-4 NB = 25210.6929 1-4 EEL = 341251.4791 VDWAALS = 231213.1429 EELEC = -2881346.7723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 77207.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644474.0625 EKtot = 487584.7832 EPtot = -2132058.8457 BOND = 20594.3673 ANGLE = 54414.9099 DIHED = 76127.0240 1-4 NB = 25339.2400 1-4 EEL = 341504.5171 VDWAALS = 230595.9531 EELEC = -2880634.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 77208.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644476.5644 EKtot = 487721.0532 EPtot = -2132197.6176 BOND = 20461.7914 ANGLE = 54469.5321 DIHED = 76264.0545 1-4 NB = 25311.5451 1-4 EEL = 341437.0764 VDWAALS = 231026.1524 EELEC = -2881167.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 77209.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644472.3266 EKtot = 488029.8163 EPtot = -2132502.1430 BOND = 20534.1765 ANGLE = 54814.6941 DIHED = 76346.6243 1-4 NB = 25207.1870 1-4 EEL = 341289.7890 VDWAALS = 231719.5148 EELEC = -2882414.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 77210.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644472.8218 EKtot = 487650.0965 EPtot = -2132122.9183 BOND = 20572.2363 ANGLE = 54436.6292 DIHED = 76368.6962 1-4 NB = 25162.8279 1-4 EEL = 341047.5092 VDWAALS = 231183.3597 EELEC = -2880894.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 77211.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644473.3816 EKtot = 487637.5314 EPtot = -2132110.9130 BOND = 20384.5414 ANGLE = 54510.6050 DIHED = 76179.1616 1-4 NB = 25354.1229 1-4 EEL = 341137.6547 VDWAALS = 230283.8456 EELEC = -2879960.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 77212.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644477.5563 EKtot = 487952.6357 EPtot = -2132430.1920 BOND = 20557.5482 ANGLE = 54421.3928 DIHED = 76244.0862 1-4 NB = 25268.6074 1-4 EEL = 341129.0264 VDWAALS = 231556.3452 EELEC = -2881607.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 77213.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644472.8698 EKtot = 487658.0583 EPtot = -2132130.9281 BOND = 20641.4127 ANGLE = 54756.7936 DIHED = 76155.2553 1-4 NB = 25044.9489 1-4 EEL = 341243.1448 VDWAALS = 231346.6141 EELEC = -2881319.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 77214.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644473.3103 EKtot = 487734.5937 EPtot = -2132207.9040 BOND = 20442.8962 ANGLE = 54596.1394 DIHED = 76260.0257 1-4 NB = 25190.6776 1-4 EEL = 341193.1338 VDWAALS = 229571.0833 EELEC = -2879461.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 77215.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644474.7299 EKtot = 487600.4179 EPtot = -2132075.1478 BOND = 20597.6173 ANGLE = 54376.1093 DIHED = 76297.9824 1-4 NB = 25288.2215 1-4 EEL = 341335.0394 VDWAALS = 231070.2992 EELEC = -2881040.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 77216.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644468.3749 EKtot = 487929.7665 EPtot = -2132398.1414 BOND = 20733.4952 ANGLE = 54662.3336 DIHED = 76303.9303 1-4 NB = 25205.9418 1-4 EEL = 341185.3193 VDWAALS = 231271.7572 EELEC = -2881760.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 77217.000 TEMP(K) = 317.99 PRESS = 0.0 Etot = -1644471.5172 EKtot = 486432.8702 EPtot = -2130904.3874 BOND = 20786.2586 ANGLE = 54611.6134 DIHED = 76023.2456 1-4 NB = 25297.3492 1-4 EEL = 341215.4144 VDWAALS = 229880.2341 EELEC = -2878718.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 77218.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644475.9491 EKtot = 487628.1673 EPtot = -2132104.1165 BOND = 20381.5102 ANGLE = 54304.6442 DIHED = 76128.0943 1-4 NB = 25321.6243 1-4 EEL = 341108.2259 VDWAALS = 231881.4300 EELEC = -2881229.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 77219.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644473.9414 EKtot = 488442.9334 EPtot = -2132916.8748 BOND = 20572.0369 ANGLE = 54282.5966 DIHED = 76258.4387 1-4 NB = 25155.6321 1-4 EEL = 341022.8652 VDWAALS = 231099.3343 EELEC = -2881307.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 77220.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644479.2646 EKtot = 488674.8871 EPtot = -2133154.1517 BOND = 20440.1276 ANGLE = 54339.9122 DIHED = 76255.7536 1-4 NB = 25408.5145 1-4 EEL = 341319.6337 VDWAALS = 231207.8604 EELEC = -2882125.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 77221.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644471.2113 EKtot = 487694.3218 EPtot = -2132165.5330 BOND = 20574.1669 ANGLE = 54438.5169 DIHED = 76255.8114 1-4 NB = 25164.4738 1-4 EEL = 341296.7380 VDWAALS = 229974.5520 EELEC = -2879869.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 77222.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644471.6728 EKtot = 488397.1724 EPtot = -2132868.8452 BOND = 20495.1206 ANGLE = 54440.3824 DIHED = 76148.4866 1-4 NB = 25230.0959 1-4 EEL = 340937.5096 VDWAALS = 231020.0918 EELEC = -2881140.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 77223.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644478.3900 EKtot = 487345.6552 EPtot = -2131824.0453 BOND = 20511.9253 ANGLE = 54029.4390 DIHED = 76194.2300 1-4 NB = 25200.2288 1-4 EEL = 341264.0094 VDWAALS = 232001.6378 EELEC = -2881025.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 77224.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644471.1792 EKtot = 488227.4111 EPtot = -2132698.5903 BOND = 20540.8524 ANGLE = 54437.1719 DIHED = 76397.7132 1-4 NB = 25268.8198 1-4 EEL = 341060.7230 VDWAALS = 230353.2089 EELEC = -2880757.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 77225.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644469.1049 EKtot = 488328.7125 EPtot = -2132797.8174 BOND = 20691.5524 ANGLE = 54321.3183 DIHED = 76206.8537 1-4 NB = 25181.9593 1-4 EEL = 341034.8548 VDWAALS = 231785.5447 EELEC = -2882019.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 77226.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644469.6509 EKtot = 487529.0689 EPtot = -2131998.7198 BOND = 20398.7872 ANGLE = 54448.2904 DIHED = 76284.0467 1-4 NB = 25330.9748 1-4 EEL = 341121.9864 VDWAALS = 229937.4050 EELEC = -2879520.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 77227.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644474.2983 EKtot = 488190.2528 EPtot = -2132664.5512 BOND = 20525.0095 ANGLE = 54396.2196 DIHED = 76155.8806 1-4 NB = 25287.0082 1-4 EEL = 340988.8914 VDWAALS = 230521.4746 EELEC = -2880539.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 77228.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644471.8807 EKtot = 487359.4889 EPtot = -2131831.3696 BOND = 20430.5766 ANGLE = 54329.4833 DIHED = 76178.3957 1-4 NB = 25314.3611 1-4 EEL = 341023.6993 VDWAALS = 229769.8719 EELEC = -2878877.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 77229.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644469.6650 EKtot = 487076.3167 EPtot = -2131545.9817 BOND = 20674.8141 ANGLE = 54174.2926 DIHED = 76323.2643 1-4 NB = 25195.9308 1-4 EEL = 341093.4566 VDWAALS = 230035.2147 EELEC = -2879042.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 77230.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644480.3551 EKtot = 488014.0807 EPtot = -2132494.4358 BOND = 20479.6618 ANGLE = 54518.9860 DIHED = 76162.7871 1-4 NB = 25188.6808 1-4 EEL = 341102.6817 VDWAALS = 229884.9908 EELEC = -2879832.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 77231.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644472.7614 EKtot = 487195.2914 EPtot = -2131668.0529 BOND = 20484.5490 ANGLE = 54264.9142 DIHED = 76203.6701 1-4 NB = 25362.7096 1-4 EEL = 341075.5341 VDWAALS = 230185.4560 EELEC = -2879244.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 77232.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644476.3764 EKtot = 487739.7739 EPtot = -2132216.1503 BOND = 20372.6983 ANGLE = 54389.7520 DIHED = 76241.7042 1-4 NB = 25312.2426 1-4 EEL = 341318.2151 VDWAALS = 230312.3703 EELEC = -2880163.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 77233.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644474.5305 EKtot = 487027.4684 EPtot = -2131501.9989 BOND = 20451.5631 ANGLE = 54417.9687 DIHED = 76259.1218 1-4 NB = 25228.7906 1-4 EEL = 341123.9539 VDWAALS = 229500.4507 EELEC = -2878483.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 77234.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644476.7432 EKtot = 487973.5490 EPtot = -2132450.2922 BOND = 20520.6957 ANGLE = 54236.2723 DIHED = 76063.8841 1-4 NB = 25176.9040 1-4 EEL = 341054.0781 VDWAALS = 230470.1110 EELEC = -2879972.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 77235.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644478.3277 EKtot = 487894.2904 EPtot = -2132372.6181 BOND = 20376.4211 ANGLE = 54505.8819 DIHED = 76296.3828 1-4 NB = 25314.4391 1-4 EEL = 341238.2955 VDWAALS = 230350.4214 EELEC = -2880454.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 77236.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644477.6606 EKtot = 487672.4740 EPtot = -2132150.1346 BOND = 20614.4679 ANGLE = 54369.0961 DIHED = 76181.1039 1-4 NB = 25409.9089 1-4 EEL = 341183.7025 VDWAALS = 231267.6950 EELEC = -2881176.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 77237.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644479.5413 EKtot = 487535.0632 EPtot = -2132014.6045 BOND = 20252.2575 ANGLE = 54305.5272 DIHED = 76267.8937 1-4 NB = 25321.3475 1-4 EEL = 341137.8670 VDWAALS = 229896.3652 EELEC = -2879195.8625 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) = 77238.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644472.1421 EKtot = 487823.3167 EPtot = -2132295.4588 BOND = 20469.3541 ANGLE = 54323.6605 DIHED = 76363.5143 1-4 NB = 25124.3553 1-4 EEL = 341234.5152 VDWAALS = 231745.3901 EELEC = -2881556.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 77239.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644476.4526 EKtot = 487599.8833 EPtot = -2132076.3359 BOND = 20579.8247 ANGLE = 54209.8876 DIHED = 76168.3330 1-4 NB = 25333.6148 1-4 EEL = 341388.8225 VDWAALS = 231665.0984 EELEC = -2881421.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 77240.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644476.0412 EKtot = 488317.6822 EPtot = -2132793.7234 BOND = 20672.2862 ANGLE = 54139.8050 DIHED = 76146.1301 1-4 NB = 25193.9127 1-4 EEL = 341046.0818 VDWAALS = 231501.3939 EELEC = -2881493.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 77241.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644468.0822 EKtot = 487888.3771 EPtot = -2132356.4593 BOND = 20618.9056 ANGLE = 54586.1421 DIHED = 76181.7701 1-4 NB = 25164.6055 1-4 EEL = 341056.1920 VDWAALS = 230383.7242 EELEC = -2880347.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 77242.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644471.9232 EKtot = 487475.7877 EPtot = -2131947.7109 BOND = 20403.2388 ANGLE = 54532.3153 DIHED = 76117.3947 1-4 NB = 25293.8818 1-4 EEL = 341350.3113 VDWAALS = 230651.6597 EELEC = -2880296.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 77243.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644472.4762 EKtot = 488079.4623 EPtot = -2132551.9385 BOND = 20484.4460 ANGLE = 54266.6964 DIHED = 76233.4418 1-4 NB = 25281.1830 1-4 EEL = 341337.0065 VDWAALS = 228651.0903 EELEC = -2878805.8024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 77244.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644472.7268 EKtot = 488224.8649 EPtot = -2132697.5917 BOND = 20404.1724 ANGLE = 54424.1838 DIHED = 76242.8070 1-4 NB = 25295.8142 1-4 EEL = 341249.7734 VDWAALS = 231402.9165 EELEC = -2881717.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 77245.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644471.3561 EKtot = 487577.2848 EPtot = -2132048.6410 BOND = 20770.2457 ANGLE = 54312.6412 DIHED = 76295.8451 1-4 NB = 25260.5181 1-4 EEL = 341156.7662 VDWAALS = 230356.2272 EELEC = -2880200.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 77246.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644477.2963 EKtot = 487376.6723 EPtot = -2131853.9687 BOND = 20593.9815 ANGLE = 54084.0766 DIHED = 76106.6515 1-4 NB = 25453.2585 1-4 EEL = 341326.4347 VDWAALS = 230449.6505 EELEC = -2879868.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 77247.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644477.3056 EKtot = 488464.3750 EPtot = -2132941.6806 BOND = 20461.6216 ANGLE = 54287.5724 DIHED = 76292.0860 1-4 NB = 25340.7520 1-4 EEL = 341386.9155 VDWAALS = 230380.1341 EELEC = -2881090.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 77248.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644475.3406 EKtot = 488379.9709 EPtot = -2132855.3116 BOND = 20472.3859 ANGLE = 54173.8097 DIHED = 76132.4539 1-4 NB = 25241.6419 1-4 EEL = 341012.9716 VDWAALS = 230614.4633 EELEC = -2880503.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 77249.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644476.9853 EKtot = 488610.7530 EPtot = -2133087.7383 BOND = 20452.8031 ANGLE = 54293.3249 DIHED = 76089.2618 1-4 NB = 25265.8133 1-4 EEL = 341064.3744 VDWAALS = 229155.4551 EELEC = -2879408.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 77250.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644473.8411 EKtot = 487517.4055 EPtot = -2131991.2465 BOND = 20449.5813 ANGLE = 54364.7517 DIHED = 76202.5357 1-4 NB = 25234.8124 1-4 EEL = 341199.9240 VDWAALS = 230740.8565 EELEC = -2880183.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 77251.000 TEMP(K) = 319.89 PRESS = 0.0 Etot = -1644479.3195 EKtot = 489338.2822 EPtot = -2133817.6017 BOND = 20244.2902 ANGLE = 54364.7829 DIHED = 76173.7764 1-4 NB = 25286.4888 1-4 EEL = 341314.2450 VDWAALS = 230464.2175 EELEC = -2881665.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 77252.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644480.5976 EKtot = 488317.1011 EPtot = -2132797.6987 BOND = 20346.6126 ANGLE = 54475.3079 DIHED = 76268.8854 1-4 NB = 25390.8707 1-4 EEL = 341192.6631 VDWAALS = 231621.7814 EELEC = -2882093.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 77253.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644475.7971 EKtot = 488092.1297 EPtot = -2132567.9268 BOND = 20643.3596 ANGLE = 54452.6513 DIHED = 76128.3563 1-4 NB = 25257.7945 1-4 EEL = 341235.0234 VDWAALS = 230107.0443 EELEC = -2880392.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 77254.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644476.4571 EKtot = 487961.6923 EPtot = -2132438.1494 BOND = 20485.9939 ANGLE = 54370.4366 DIHED = 76228.0336 1-4 NB = 25254.1882 1-4 EEL = 341451.4415 VDWAALS = 232046.6142 EELEC = -2882274.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 77255.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644474.0222 EKtot = 487536.4624 EPtot = -2132010.4846 BOND = 20460.0642 ANGLE = 54485.2809 DIHED = 76286.4854 1-4 NB = 25454.3154 1-4 EEL = 341334.3145 VDWAALS = 230686.9112 EELEC = -2880717.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 77256.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644472.1903 EKtot = 488065.0986 EPtot = -2132537.2889 BOND = 20356.8202 ANGLE = 54381.3603 DIHED = 76287.6995 1-4 NB = 25298.3788 1-4 EEL = 341238.2595 VDWAALS = 231552.7174 EELEC = -2881652.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 77257.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644470.7437 EKtot = 487165.2542 EPtot = -2131635.9978 BOND = 20363.7222 ANGLE = 54468.4609 DIHED = 76187.8278 1-4 NB = 25355.5033 1-4 EEL = 341355.0590 VDWAALS = 230205.1739 EELEC = -2879571.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 77258.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644469.5579 EKtot = 488215.0966 EPtot = -2132684.6545 BOND = 20543.3689 ANGLE = 54178.5457 DIHED = 76269.6988 1-4 NB = 25248.1078 1-4 EEL = 341065.2481 VDWAALS = 231151.4460 EELEC = -2881141.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 77259.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644473.7700 EKtot = 487606.8219 EPtot = -2132080.5918 BOND = 20522.3155 ANGLE = 54049.4496 DIHED = 76311.5010 1-4 NB = 25198.1278 1-4 EEL = 341341.9684 VDWAALS = 230425.9399 EELEC = -2879929.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 77260.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644478.3367 EKtot = 487943.0498 EPtot = -2132421.3865 BOND = 20416.9994 ANGLE = 54244.1555 DIHED = 76302.2417 1-4 NB = 25337.0426 1-4 EEL = 341122.7756 VDWAALS = 230311.5863 EELEC = -2880156.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 77261.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644477.9710 EKtot = 487424.9699 EPtot = -2131902.9408 BOND = 20449.6019 ANGLE = 54299.9387 DIHED = 76204.7714 1-4 NB = 25277.3536 1-4 EEL = 341329.1474 VDWAALS = 231195.4493 EELEC = -2880659.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 77262.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644477.1904 EKtot = 488078.0074 EPtot = -2132555.1978 BOND = 20569.9558 ANGLE = 54075.3512 DIHED = 76399.6217 1-4 NB = 25222.5878 1-4 EEL = 341159.7749 VDWAALS = 231602.9010 EELEC = -2881585.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 77263.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644475.5628 EKtot = 488060.3419 EPtot = -2132535.9047 BOND = 20660.7964 ANGLE = 54416.6081 DIHED = 76270.3442 1-4 NB = 25141.8170 1-4 EEL = 340993.1062 VDWAALS = 231236.9969 EELEC = -2881255.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 77264.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644478.6460 EKtot = 487893.4739 EPtot = -2132372.1199 BOND = 20353.4613 ANGLE = 54220.6461 DIHED = 76123.8844 1-4 NB = 25310.4882 1-4 EEL = 341215.6001 VDWAALS = 229799.0432 EELEC = -2879395.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 77265.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644474.1798 EKtot = 488570.0574 EPtot = -2133044.2372 BOND = 20633.6713 ANGLE = 54011.3302 DIHED = 76083.0670 1-4 NB = 25185.8840 1-4 EEL = 341261.6881 VDWAALS = 230405.6423 EELEC = -2880625.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 77266.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644473.6829 EKtot = 487940.4301 EPtot = -2132414.1130 BOND = 20303.8534 ANGLE = 54286.3675 DIHED = 76186.6458 1-4 NB = 25355.3419 1-4 EEL = 341465.6021 VDWAALS = 230004.4492 EELEC = -2880016.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 77267.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644473.1708 EKtot = 488267.1302 EPtot = -2132740.3010 BOND = 20366.0921 ANGLE = 54415.8863 DIHED = 76175.8135 1-4 NB = 25218.5051 1-4 EEL = 341106.5084 VDWAALS = 231026.0252 EELEC = -2881049.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 77268.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644477.2592 EKtot = 488075.4906 EPtot = -2132552.7498 BOND = 20543.5248 ANGLE = 54032.7974 DIHED = 76130.0627 1-4 NB = 25313.4752 1-4 EEL = 341297.5413 VDWAALS = 230861.4104 EELEC = -2880731.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 77269.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644474.5099 EKtot = 488031.0965 EPtot = -2132505.6064 BOND = 20496.7080 ANGLE = 54226.8795 DIHED = 76157.3701 1-4 NB = 25235.4155 1-4 EEL = 341092.3669 VDWAALS = 229436.6765 EELEC = -2879151.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 77270.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644473.1620 EKtot = 487711.2616 EPtot = -2132184.4236 BOND = 20583.1526 ANGLE = 54238.7599 DIHED = 76202.0276 1-4 NB = 25282.5230 1-4 EEL = 341344.0816 VDWAALS = 230435.8046 EELEC = -2880270.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 77271.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644473.1075 EKtot = 487664.5617 EPtot = -2132137.6693 BOND = 20419.4176 ANGLE = 54142.3865 DIHED = 76168.7000 1-4 NB = 25279.7221 1-4 EEL = 341314.2629 VDWAALS = 230874.8608 EELEC = -2880337.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 77272.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644475.2954 EKtot = 487555.6755 EPtot = -2132030.9709 BOND = 20345.7109 ANGLE = 54220.8113 DIHED = 76335.5697 1-4 NB = 25257.6713 1-4 EEL = 341076.4080 VDWAALS = 230862.5054 EELEC = -2880129.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 77273.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644471.2626 EKtot = 487338.4156 EPtot = -2131809.6782 BOND = 20592.5991 ANGLE = 54170.8882 DIHED = 76217.0107 1-4 NB = 25188.3307 1-4 EEL = 340847.2409 VDWAALS = 230543.7404 EELEC = -2879369.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 77274.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644467.6857 EKtot = 487467.2741 EPtot = -2131934.9598 BOND = 20577.8449 ANGLE = 54190.7450 DIHED = 76086.6878 1-4 NB = 25237.6246 1-4 EEL = 340949.4502 VDWAALS = 230594.6145 EELEC = -2879571.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 77275.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644472.8203 EKtot = 488032.5452 EPtot = -2132505.3655 BOND = 20437.8687 ANGLE = 54100.5716 DIHED = 76220.7430 1-4 NB = 25270.5934 1-4 EEL = 340942.0417 VDWAALS = 230331.0832 EELEC = -2879808.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 77276.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644475.6004 EKtot = 488394.4116 EPtot = -2132870.0120 BOND = 20367.3291 ANGLE = 53962.3053 DIHED = 76148.2075 1-4 NB = 25243.7853 1-4 EEL = 340917.9700 VDWAALS = 232545.3360 EELEC = -2882054.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 77277.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644476.4810 EKtot = 487782.1436 EPtot = -2132258.6247 BOND = 20404.8381 ANGLE = 54385.9519 DIHED = 76196.1707 1-4 NB = 25291.8705 1-4 EEL = 341425.2340 VDWAALS = 230445.9332 EELEC = -2880408.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 77278.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644477.2325 EKtot = 487488.9612 EPtot = -2131966.1938 BOND = 20433.3559 ANGLE = 54351.3947 DIHED = 76172.2897 1-4 NB = 25313.2776 1-4 EEL = 341431.2365 VDWAALS = 229512.0759 EELEC = -2879179.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 77279.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644476.2411 EKtot = 487620.6358 EPtot = -2132096.8770 BOND = 20302.2376 ANGLE = 54234.9199 DIHED = 76247.3410 1-4 NB = 25368.8341 1-4 EEL = 340956.8334 VDWAALS = 231721.9048 EELEC = -2880928.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 77280.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644473.1855 EKtot = 487754.8661 EPtot = -2132228.0516 BOND = 20396.1049 ANGLE = 54331.7131 DIHED = 76102.2347 1-4 NB = 25283.6585 1-4 EEL = 341149.8958 VDWAALS = 230311.4418 EELEC = -2879803.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 77281.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644476.6433 EKtot = 487469.5103 EPtot = -2131946.1537 BOND = 20464.4030 ANGLE = 54086.9463 DIHED = 76117.7262 1-4 NB = 25183.0227 1-4 EEL = 341126.8330 VDWAALS = 231092.5541 EELEC = -2880017.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 77282.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644462.0826 EKtot = 487142.4571 EPtot = -2131604.5397 BOND = 20327.8691 ANGLE = 54332.1434 DIHED = 76053.1852 1-4 NB = 25372.7214 1-4 EEL = 341013.5941 VDWAALS = 229683.9947 EELEC = -2878388.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 77283.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644469.4176 EKtot = 487186.4253 EPtot = -2131655.8429 BOND = 20262.0961 ANGLE = 54122.9242 DIHED = 76005.6615 1-4 NB = 25284.4416 1-4 EEL = 341291.2758 VDWAALS = 229536.9692 EELEC = -2878159.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 77284.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644467.4133 EKtot = 487667.2621 EPtot = -2132134.6753 BOND = 20357.6513 ANGLE = 54159.4331 DIHED = 76159.7631 1-4 NB = 25246.8950 1-4 EEL = 341277.7644 VDWAALS = 231172.8240 EELEC = -2880509.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 77285.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644467.3080 EKtot = 487827.8470 EPtot = -2132295.1550 BOND = 20449.0024 ANGLE = 54300.8656 DIHED = 76233.3412 1-4 NB = 25265.5353 1-4 EEL = 340976.1026 VDWAALS = 230177.7896 EELEC = -2879697.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 77286.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644467.6762 EKtot = 487475.3466 EPtot = -2131943.0228 BOND = 20453.6172 ANGLE = 54162.5213 DIHED = 76038.2570 1-4 NB = 25166.0093 1-4 EEL = 341198.4125 VDWAALS = 230202.8153 EELEC = -2879164.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 77287.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644470.8036 EKtot = 487642.5166 EPtot = -2132113.3202 BOND = 20463.8483 ANGLE = 54150.4626 DIHED = 76109.7989 1-4 NB = 25263.6781 1-4 EEL = 341082.2351 VDWAALS = 230984.4900 EELEC = -2880167.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 77288.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644478.7544 EKtot = 488248.5665 EPtot = -2132727.3210 BOND = 20438.6954 ANGLE = 54212.6355 DIHED = 76130.0257 1-4 NB = 25198.6474 1-4 EEL = 340974.7991 VDWAALS = 230873.1608 EELEC = -2880555.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 77289.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644476.4864 EKtot = 486949.2617 EPtot = -2131425.7482 BOND = 20341.5668 ANGLE = 54348.6112 DIHED = 76132.9517 1-4 NB = 25289.8712 1-4 EEL = 341045.6583 VDWAALS = 230680.4710 EELEC = -2879264.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 77290.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644474.4493 EKtot = 487406.3419 EPtot = -2131880.7912 BOND = 20304.4970 ANGLE = 54066.9008 DIHED = 76274.1972 1-4 NB = 25419.0294 1-4 EEL = 341401.6018 VDWAALS = 230266.6532 EELEC = -2879613.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 77291.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644472.8924 EKtot = 488058.8567 EPtot = -2132531.7491 BOND = 20438.4112 ANGLE = 54175.0952 DIHED = 76164.2836 1-4 NB = 25237.2290 1-4 EEL = 341201.8805 VDWAALS = 230781.5232 EELEC = -2880530.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 77292.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644470.7291 EKtot = 488120.8066 EPtot = -2132591.5356 BOND = 20422.4862 ANGLE = 54084.4474 DIHED = 76295.7183 1-4 NB = 25242.5957 1-4 EEL = 341222.6602 VDWAALS = 230558.1823 EELEC = -2880417.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 77293.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644466.8433 EKtot = 487335.5700 EPtot = -2131802.4133 BOND = 20529.5838 ANGLE = 54240.1690 DIHED = 76330.5235 1-4 NB = 25160.0666 1-4 EEL = 340988.7493 VDWAALS = 230372.1715 EELEC = -2879423.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 77294.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644463.7942 EKtot = 487309.7091 EPtot = -2131773.5033 BOND = 20250.6052 ANGLE = 54307.0507 DIHED = 76257.6506 1-4 NB = 25312.8727 1-4 EEL = 341438.7837 VDWAALS = 230484.5028 EELEC = -2879824.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 77295.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644470.2794 EKtot = 488924.7505 EPtot = -2133395.0299 BOND = 20362.5353 ANGLE = 54161.6358 DIHED = 76116.9250 1-4 NB = 25278.2420 1-4 EEL = 341154.2403 VDWAALS = 230747.1751 EELEC = -2881215.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 77296.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644478.3688 EKtot = 488573.7568 EPtot = -2133052.1255 BOND = 20603.0322 ANGLE = 53782.9804 DIHED = 76201.0356 1-4 NB = 25173.1863 1-4 EEL = 341172.7520 VDWAALS = 229681.3257 EELEC = -2879666.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 77297.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644470.2331 EKtot = 487259.3415 EPtot = -2131729.5746 BOND = 20381.0195 ANGLE = 54390.5884 DIHED = 76030.3291 1-4 NB = 25410.8653 1-4 EEL = 341432.7607 VDWAALS = 230906.1880 EELEC = -2880281.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 77298.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644475.5874 EKtot = 488454.6870 EPtot = -2132930.2744 BOND = 20315.4904 ANGLE = 54070.9600 DIHED = 76234.4608 1-4 NB = 25134.0164 1-4 EEL = 341069.0749 VDWAALS = 229870.7804 EELEC = -2879625.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 77299.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644471.0973 EKtot = 487861.9635 EPtot = -2132333.0607 BOND = 20533.3369 ANGLE = 54218.7381 DIHED = 76233.0534 1-4 NB = 25302.5807 1-4 EEL = 341272.9891 VDWAALS = 230090.7613 EELEC = -2879984.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 77300.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644475.6050 EKtot = 488033.2686 EPtot = -2132508.8736 BOND = 20590.5318 ANGLE = 54219.6811 DIHED = 76140.3408 1-4 NB = 25201.6558 1-4 EEL = 341040.5203 VDWAALS = 230891.3725 EELEC = -2880592.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 77301.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644475.6623 EKtot = 487497.0241 EPtot = -2131972.6864 BOND = 20338.7335 ANGLE = 54349.6415 DIHED = 76214.1343 1-4 NB = 25309.2440 1-4 EEL = 340895.7088 VDWAALS = 230870.7560 EELEC = -2879950.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 77302.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644469.9793 EKtot = 487649.1518 EPtot = -2132119.1311 BOND = 20623.7456 ANGLE = 54417.9889 DIHED = 76372.3952 1-4 NB = 25294.9118 1-4 EEL = 341068.4798 VDWAALS = 231689.3469 EELEC = -2881585.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 77303.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644473.6485 EKtot = 487764.0646 EPtot = -2132237.7131 BOND = 20512.1791 ANGLE = 54284.4488 DIHED = 76340.0287 1-4 NB = 25186.5001 1-4 EEL = 340965.9573 VDWAALS = 229476.7801 EELEC = -2879003.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 77304.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644462.8881 EKtot = 486581.7317 EPtot = -2131044.6198 BOND = 20551.9252 ANGLE = 54606.4633 DIHED = 76266.6360 1-4 NB = 25238.8597 1-4 EEL = 341135.9829 VDWAALS = 230422.7275 EELEC = -2879267.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 77305.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644470.8768 EKtot = 487847.1913 EPtot = -2132318.0681 BOND = 20407.0785 ANGLE = 54484.4282 DIHED = 76263.2224 1-4 NB = 25190.9628 1-4 EEL = 341246.3200 VDWAALS = 229893.8255 EELEC = -2879803.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 77306.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644475.2952 EKtot = 488348.2285 EPtot = -2132823.5237 BOND = 20400.2068 ANGLE = 54005.8802 DIHED = 76346.0788 1-4 NB = 25296.5562 1-4 EEL = 341465.7896 VDWAALS = 229734.2379 EELEC = -2880072.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 77307.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644470.8111 EKtot = 487820.2254 EPtot = -2132291.0364 BOND = 20331.6572 ANGLE = 54237.4643 DIHED = 76167.3846 1-4 NB = 25356.8748 1-4 EEL = 341216.3847 VDWAALS = 230005.1464 EELEC = -2879605.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 77308.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644468.9350 EKtot = 487180.7558 EPtot = -2131649.6908 BOND = 20351.3020 ANGLE = 54186.5100 DIHED = 76476.3980 1-4 NB = 25161.4510 1-4 EEL = 341139.0910 VDWAALS = 229785.2144 EELEC = -2878749.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 77309.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644467.1081 EKtot = 487845.6340 EPtot = -2132312.7421 BOND = 20531.4853 ANGLE = 53805.7224 DIHED = 76081.2815 1-4 NB = 25305.4032 1-4 EEL = 341358.6476 VDWAALS = 230427.9103 EELEC = -2879823.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 77310.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644466.4314 EKtot = 488210.1486 EPtot = -2132676.5799 BOND = 20356.7572 ANGLE = 54128.1630 DIHED = 76090.2555 1-4 NB = 25203.9740 1-4 EEL = 340960.0393 VDWAALS = 231870.6112 EELEC = -2881286.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 77311.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644472.1986 EKtot = 488100.1190 EPtot = -2132572.3176 BOND = 20380.3424 ANGLE = 54142.2328 DIHED = 76332.5906 1-4 NB = 25290.9973 1-4 EEL = 341185.6221 VDWAALS = 229248.8822 EELEC = -2879152.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 77312.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644472.3845 EKtot = 487902.9458 EPtot = -2132375.3303 BOND = 20488.5470 ANGLE = 54098.6987 DIHED = 76228.2636 1-4 NB = 25252.2568 1-4 EEL = 341019.9155 VDWAALS = 230959.7868 EELEC = -2880422.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 77313.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644472.0948 EKtot = 487826.4063 EPtot = -2132298.5012 BOND = 20272.3547 ANGLE = 54276.1777 DIHED = 76420.1062 1-4 NB = 25192.9183 1-4 EEL = 341270.2199 VDWAALS = 230175.4883 EELEC = -2879905.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 77314.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644475.3677 EKtot = 487662.5910 EPtot = -2132137.9586 BOND = 20317.2439 ANGLE = 54242.2662 DIHED = 76093.6601 1-4 NB = 25350.2467 1-4 EEL = 340985.8518 VDWAALS = 230452.8525 EELEC = -2879580.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 77315.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644471.9604 EKtot = 487301.1422 EPtot = -2131773.1026 BOND = 20406.4521 ANGLE = 54085.4933 DIHED = 76352.4089 1-4 NB = 25259.2062 1-4 EEL = 341151.3201 VDWAALS = 231850.0535 EELEC = -2880878.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 77316.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644469.7893 EKtot = 487922.5700 EPtot = -2132392.3593 BOND = 20517.5459 ANGLE = 54159.0763 DIHED = 76238.7053 1-4 NB = 25218.7508 1-4 EEL = 341136.0162 VDWAALS = 230691.7653 EELEC = -2880354.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 77317.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644465.3493 EKtot = 487510.2149 EPtot = -2131975.5642 BOND = 20346.2745 ANGLE = 54276.6954 DIHED = 76282.0325 1-4 NB = 25272.2424 1-4 EEL = 341084.8706 VDWAALS = 229754.4896 EELEC = -2878992.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 77318.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644468.8307 EKtot = 487962.2163 EPtot = -2132431.0470 BOND = 20531.4833 ANGLE = 54181.9160 DIHED = 76340.5302 1-4 NB = 25192.1186 1-4 EEL = 341160.1724 VDWAALS = 230092.6507 EELEC = -2879929.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 77319.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644470.7387 EKtot = 487922.1744 EPtot = -2132392.9130 BOND = 20434.7632 ANGLE = 54290.7750 DIHED = 76273.1358 1-4 NB = 25283.4189 1-4 EEL = 341261.6716 VDWAALS = 230825.8101 EELEC = -2880762.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 77320.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644477.2553 EKtot = 487337.7684 EPtot = -2131815.0238 BOND = 20422.4654 ANGLE = 54303.7246 DIHED = 76273.4805 1-4 NB = 25217.7191 1-4 EEL = 340933.3233 VDWAALS = 230789.4904 EELEC = -2879755.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 77321.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644471.2583 EKtot = 487313.0920 EPtot = -2131784.3503 BOND = 20553.2492 ANGLE = 54335.0655 DIHED = 76122.8952 1-4 NB = 25335.0282 1-4 EEL = 341160.1656 VDWAALS = 230377.8460 EELEC = -2879668.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 77322.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644473.7902 EKtot = 488076.4157 EPtot = -2132550.2059 BOND = 20597.2311 ANGLE = 54110.3729 DIHED = 76370.2185 1-4 NB = 25289.1810 1-4 EEL = 341192.3311 VDWAALS = 229930.9283 EELEC = -2880040.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 77323.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644473.5158 EKtot = 488006.4718 EPtot = -2132479.9875 BOND = 20661.6371 ANGLE = 54064.7878 DIHED = 76244.2362 1-4 NB = 25234.8148 1-4 EEL = 341331.9145 VDWAALS = 231897.2618 EELEC = -2881914.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 77324.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644470.6707 EKtot = 487984.8283 EPtot = -2132455.4990 BOND = 20649.5972 ANGLE = 54137.8375 DIHED = 76536.3587 1-4 NB = 25206.5711 1-4 EEL = 341328.8299 VDWAALS = 230741.8970 EELEC = -2881056.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 77325.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644468.8346 EKtot = 487568.2570 EPtot = -2132037.0917 BOND = 20802.8065 ANGLE = 54153.2554 DIHED = 76205.7621 1-4 NB = 25186.0027 1-4 EEL = 341206.0406 VDWAALS = 229018.4546 EELEC = -2878609.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 77326.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644473.0177 EKtot = 487959.9073 EPtot = -2132432.9250 BOND = 20381.7552 ANGLE = 54180.7541 DIHED = 76226.5995 1-4 NB = 25198.5192 1-4 EEL = 341449.1323 VDWAALS = 230262.6045 EELEC = -2880132.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 77327.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644468.4331 EKtot = 488606.6456 EPtot = -2133075.0787 BOND = 20332.3419 ANGLE = 54361.2960 DIHED = 76226.7348 1-4 NB = 25194.2712 1-4 EEL = 340996.8449 VDWAALS = 232224.5700 EELEC = -2882411.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 77328.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644467.0420 EKtot = 487312.6435 EPtot = -2131779.6855 BOND = 20588.6712 ANGLE = 54525.1374 DIHED = 76355.5582 1-4 NB = 25081.3494 1-4 EEL = 340950.2461 VDWAALS = 231308.0383 EELEC = -2880588.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 77329.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644465.6446 EKtot = 487756.1166 EPtot = -2132221.7611 BOND = 20383.3835 ANGLE = 54510.4708 DIHED = 76207.2465 1-4 NB = 25198.5728 1-4 EEL = 340999.6811 VDWAALS = 231063.3892 EELEC = -2880584.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 77330.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644470.0724 EKtot = 487535.0553 EPtot = -2132005.1276 BOND = 20579.4527 ANGLE = 54134.6306 DIHED = 76269.5563 1-4 NB = 25281.2092 1-4 EEL = 341243.7935 VDWAALS = 231443.8324 EELEC = -2880957.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 77331.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644472.1473 EKtot = 487576.0419 EPtot = -2132048.1892 BOND = 20409.0335 ANGLE = 54100.0445 DIHED = 76348.6841 1-4 NB = 25285.0660 1-4 EEL = 341427.8896 VDWAALS = 231163.4921 EELEC = -2880782.3989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 77332.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644467.2518 EKtot = 487336.9042 EPtot = -2131804.1560 BOND = 20666.7030 ANGLE = 54346.5436 DIHED = 76513.0630 1-4 NB = 25188.9380 1-4 EEL = 341096.3338 VDWAALS = 231401.9717 EELEC = -2881017.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 77333.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644471.5277 EKtot = 486919.5288 EPtot = -2131391.0565 BOND = 20448.1106 ANGLE = 54391.6740 DIHED = 76235.4222 1-4 NB = 25145.3751 1-4 EEL = 341156.0696 VDWAALS = 230470.1322 EELEC = -2879237.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 77334.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644473.1030 EKtot = 487576.8563 EPtot = -2132049.9593 BOND = 20557.5682 ANGLE = 54014.6384 DIHED = 76174.4422 1-4 NB = 25459.5745 1-4 EEL = 341239.0835 VDWAALS = 231284.7124 EELEC = -2880779.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 77335.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644464.6432 EKtot = 486936.3563 EPtot = -2131400.9995 BOND = 20336.9823 ANGLE = 54640.2901 DIHED = 76146.2774 1-4 NB = 25225.9724 1-4 EEL = 341402.5881 VDWAALS = 229868.9756 EELEC = -2879022.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 77336.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644466.1163 EKtot = 487447.4397 EPtot = -2131913.5559 BOND = 20597.5414 ANGLE = 54168.1565 DIHED = 76251.7953 1-4 NB = 25282.9750 1-4 EEL = 341409.3963 VDWAALS = 229745.3488 EELEC = -2879368.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 77337.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644473.5770 EKtot = 487177.3300 EPtot = -2131650.9070 BOND = 20513.7436 ANGLE = 54394.4289 DIHED = 76130.4079 1-4 NB = 25343.5076 1-4 EEL = 341203.7165 VDWAALS = 229938.6465 EELEC = -2879175.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 77338.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644475.5519 EKtot = 488352.3455 EPtot = -2132827.8974 BOND = 20360.5392 ANGLE = 54082.8207 DIHED = 76318.3461 1-4 NB = 25297.1355 1-4 EEL = 341368.8842 VDWAALS = 229730.5927 EELEC = -2879986.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 77339.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644468.1793 EKtot = 487552.6924 EPtot = -2132020.8717 BOND = 20530.9357 ANGLE = 54246.3688 DIHED = 76269.3490 1-4 NB = 25243.9833 1-4 EEL = 341252.7331 VDWAALS = 230422.5150 EELEC = -2879986.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 77340.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644471.9133 EKtot = 488294.2981 EPtot = -2132766.2114 BOND = 20514.4111 ANGLE = 54346.4780 DIHED = 76070.4745 1-4 NB = 25210.2594 1-4 EEL = 341405.2941 VDWAALS = 230758.3622 EELEC = -2881071.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 77341.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644468.9164 EKtot = 487402.1320 EPtot = -2131871.0484 BOND = 20638.4518 ANGLE = 54363.4262 DIHED = 76204.7042 1-4 NB = 25218.1604 1-4 EEL = 341179.4165 VDWAALS = 231850.8525 EELEC = -2881326.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 77342.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644475.4387 EKtot = 487556.1534 EPtot = -2132031.5922 BOND = 20485.6061 ANGLE = 54325.4793 DIHED = 76171.8376 1-4 NB = 25257.7849 1-4 EEL = 341285.1094 VDWAALS = 230355.7079 EELEC = -2879913.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 77343.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644475.8141 EKtot = 487508.1893 EPtot = -2131984.0034 BOND = 20684.2075 ANGLE = 54224.5394 DIHED = 76283.8273 1-4 NB = 25261.9112 1-4 EEL = 341023.6274 VDWAALS = 231502.1963 EELEC = -2880964.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 77344.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644473.8106 EKtot = 487746.6661 EPtot = -2132220.4768 BOND = 20627.7711 ANGLE = 54213.7866 DIHED = 76207.1840 1-4 NB = 25217.9328 1-4 EEL = 341559.6017 VDWAALS = 230797.5324 EELEC = -2880844.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 77345.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644472.2815 EKtot = 488183.2377 EPtot = -2132655.5192 BOND = 20365.7181 ANGLE = 54433.6001 DIHED = 76301.8706 1-4 NB = 25182.9627 1-4 EEL = 341095.4421 VDWAALS = 231473.1488 EELEC = -2881508.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 77346.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644466.3612 EKtot = 487328.1656 EPtot = -2131794.5268 BOND = 20498.0320 ANGLE = 54592.4176 DIHED = 76336.0816 1-4 NB = 25284.4809 1-4 EEL = 341506.0613 VDWAALS = 231665.2670 EELEC = -2881676.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 77347.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644466.4998 EKtot = 488111.1387 EPtot = -2132577.6385 BOND = 20708.5544 ANGLE = 54291.4366 DIHED = 76222.1704 1-4 NB = 25189.5714 1-4 EEL = 341001.0612 VDWAALS = 230518.8031 EELEC = -2880509.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 77348.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644475.3146 EKtot = 487956.9170 EPtot = -2132432.2316 BOND = 20604.9577 ANGLE = 54285.9175 DIHED = 76235.1985 1-4 NB = 25136.7695 1-4 EEL = 341154.3772 VDWAALS = 231145.4412 EELEC = -2880994.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 77349.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644464.6930 EKtot = 488002.4958 EPtot = -2132467.1888 BOND = 20575.0760 ANGLE = 54579.6037 DIHED = 76129.9273 1-4 NB = 25136.2224 1-4 EEL = 340984.7116 VDWAALS = 230600.0529 EELEC = -2880472.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 77350.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644469.2642 EKtot = 488366.1539 EPtot = -2132835.4181 BOND = 20512.7102 ANGLE = 54264.2126 DIHED = 76154.5309 1-4 NB = 25226.7895 1-4 EEL = 341240.1193 VDWAALS = 230621.6099 EELEC = -2880855.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 77351.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644465.1045 EKtot = 487925.0630 EPtot = -2132390.1676 BOND = 20601.7598 ANGLE = 54270.1181 DIHED = 76223.6927 1-4 NB = 25166.2979 1-4 EEL = 341139.7878 VDWAALS = 231787.8851 EELEC = -2881579.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 77352.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644466.4206 EKtot = 487468.9451 EPtot = -2131935.3657 BOND = 20444.6344 ANGLE = 54338.4061 DIHED = 76264.9782 1-4 NB = 25253.3854 1-4 EEL = 341237.4059 VDWAALS = 231174.7731 EELEC = -2880648.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 77353.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644467.0641 EKtot = 488536.1100 EPtot = -2133003.1741 BOND = 20436.2613 ANGLE = 54179.8845 DIHED = 76359.4852 1-4 NB = 25271.6615 1-4 EEL = 341398.3039 VDWAALS = 230350.0732 EELEC = -2880998.8437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 77354.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644466.1951 EKtot = 487290.9585 EPtot = -2131757.1536 BOND = 20485.6370 ANGLE = 53998.1770 DIHED = 76336.0365 1-4 NB = 25183.6149 1-4 EEL = 341376.7427 VDWAALS = 230783.8013 EELEC = -2879921.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 77355.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644468.2257 EKtot = 488310.4871 EPtot = -2132778.7128 BOND = 20763.6044 ANGLE = 54120.8534 DIHED = 76268.5362 1-4 NB = 25178.6604 1-4 EEL = 341026.6601 VDWAALS = 229754.9950 EELEC = -2879892.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 77356.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644466.9242 EKtot = 487634.0545 EPtot = -2132100.9788 BOND = 20552.0217 ANGLE = 54412.7810 DIHED = 76214.1484 1-4 NB = 25152.1947 1-4 EEL = 341200.5451 VDWAALS = 230988.0299 EELEC = -2880620.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 77357.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644472.5423 EKtot = 487505.3629 EPtot = -2131977.9053 BOND = 20356.6332 ANGLE = 54381.0075 DIHED = 76304.2393 1-4 NB = 25250.0976 1-4 EEL = 341174.5599 VDWAALS = 230260.3974 EELEC = -2879704.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 77358.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644476.3841 EKtot = 487491.5922 EPtot = -2131967.9763 BOND = 20440.9099 ANGLE = 53996.3467 DIHED = 76271.3420 1-4 NB = 25167.4823 1-4 EEL = 341323.8218 VDWAALS = 228693.5677 EELEC = -2877861.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 77359.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644470.6912 EKtot = 487419.7390 EPtot = -2131890.4302 BOND = 20586.6004 ANGLE = 54142.1274 DIHED = 76386.8632 1-4 NB = 25321.5449 1-4 EEL = 341376.1825 VDWAALS = 230511.8014 EELEC = -2880215.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 77360.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644477.1567 EKtot = 487318.6436 EPtot = -2131795.8003 BOND = 20534.7646 ANGLE = 54358.4525 DIHED = 76255.5279 1-4 NB = 25249.3425 1-4 EEL = 341189.5564 VDWAALS = 230403.1070 EELEC = -2879786.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 77361.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644474.2244 EKtot = 487785.1766 EPtot = -2132259.4009 BOND = 20559.2801 ANGLE = 54466.0760 DIHED = 76380.5387 1-4 NB = 25221.3162 1-4 EEL = 341289.4637 VDWAALS = 230984.2040 EELEC = -2881160.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 77362.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644474.4081 EKtot = 487927.0378 EPtot = -2132401.4459 BOND = 20440.9558 ANGLE = 54191.3381 DIHED = 76324.2519 1-4 NB = 25191.0353 1-4 EEL = 341297.3429 VDWAALS = 230441.4809 EELEC = -2880287.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 77363.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644471.6251 EKtot = 487265.9658 EPtot = -2131737.5909 BOND = 20632.5226 ANGLE = 54120.1407 DIHED = 76213.9047 1-4 NB = 25279.5189 1-4 EEL = 341279.1626 VDWAALS = 231124.0161 EELEC = -2880386.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 77364.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644469.8936 EKtot = 487799.8591 EPtot = -2132269.7526 BOND = 20537.1730 ANGLE = 54152.8159 DIHED = 76151.4737 1-4 NB = 25401.7435 1-4 EEL = 341451.8687 VDWAALS = 230198.6400 EELEC = -2880163.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 77365.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644469.3775 EKtot = 488295.1098 EPtot = -2132764.4872 BOND = 20346.5396 ANGLE = 54314.5795 DIHED = 76261.8513 1-4 NB = 25374.1161 1-4 EEL = 341348.0621 VDWAALS = 230795.6421 EELEC = -2881205.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 77366.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644462.7735 EKtot = 488018.0318 EPtot = -2132480.8053 BOND = 20392.0879 ANGLE = 54487.5166 DIHED = 76278.4613 1-4 NB = 25249.1144 1-4 EEL = 341223.3314 VDWAALS = 229919.8897 EELEC = -2880031.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 77367.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644471.5508 EKtot = 488060.0943 EPtot = -2132531.6452 BOND = 20532.0897 ANGLE = 54304.4811 DIHED = 76266.5938 1-4 NB = 25116.0258 1-4 EEL = 341315.0450 VDWAALS = 230414.5655 EELEC = -2880480.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 77368.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644470.8085 EKtot = 487757.8070 EPtot = -2132228.6156 BOND = 20448.2415 ANGLE = 54429.2530 DIHED = 76329.2513 1-4 NB = 25211.3574 1-4 EEL = 341335.2326 VDWAALS = 232116.0053 EELEC = -2882097.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 77369.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644470.4977 EKtot = 488407.5584 EPtot = -2132878.0561 BOND = 20475.1973 ANGLE = 54478.7816 DIHED = 76131.9876 1-4 NB = 25304.8623 1-4 EEL = 341213.5275 VDWAALS = 231183.2932 EELEC = -2881665.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 77370.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644473.4892 EKtot = 487419.1557 EPtot = -2131892.6449 BOND = 20486.4863 ANGLE = 54364.7679 DIHED = 76250.7140 1-4 NB = 25251.7329 1-4 EEL = 341480.3730 VDWAALS = 229783.9421 EELEC = -2879510.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 77371.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644476.5605 EKtot = 488314.1334 EPtot = -2132790.6939 BOND = 20361.5592 ANGLE = 54377.4875 DIHED = 76215.4865 1-4 NB = 25239.0811 1-4 EEL = 341185.2133 VDWAALS = 229625.5146 EELEC = -2879795.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 77372.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644465.2414 EKtot = 487659.8582 EPtot = -2132125.0996 BOND = 20418.1517 ANGLE = 54540.3572 DIHED = 76265.0147 1-4 NB = 25173.7880 1-4 EEL = 341199.1043 VDWAALS = 231192.4415 EELEC = -2880913.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 77373.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644470.1982 EKtot = 488222.1128 EPtot = -2132692.3110 BOND = 20423.3396 ANGLE = 54402.6787 DIHED = 76359.9833 1-4 NB = 25329.1685 1-4 EEL = 341228.2342 VDWAALS = 229487.3259 EELEC = -2879923.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 77374.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644466.7977 EKtot = 487595.6651 EPtot = -2132062.4628 BOND = 20369.1418 ANGLE = 54662.3916 DIHED = 76301.1896 1-4 NB = 25166.4784 1-4 EEL = 341216.6944 VDWAALS = 231483.6046 EELEC = -2881261.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 77375.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644468.9741 EKtot = 488940.4189 EPtot = -2133409.3930 BOND = 20424.4518 ANGLE = 54222.9816 DIHED = 76227.1120 1-4 NB = 25152.6769 1-4 EEL = 340958.9493 VDWAALS = 229838.0153 EELEC = -2880233.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 77376.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644480.0751 EKtot = 488273.9660 EPtot = -2132754.0412 BOND = 20446.5948 ANGLE = 54060.3224 DIHED = 76439.5306 1-4 NB = 25141.0141 1-4 EEL = 341085.0211 VDWAALS = 230039.4201 EELEC = -2879965.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 77377.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644469.4043 EKtot = 488623.1191 EPtot = -2133092.5234 BOND = 20655.5153 ANGLE = 54329.0295 DIHED = 76036.6686 1-4 NB = 25200.7821 1-4 EEL = 341367.8689 VDWAALS = 231460.8749 EELEC = -2882143.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 77378.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644476.2363 EKtot = 488707.3919 EPtot = -2133183.6282 BOND = 20300.6411 ANGLE = 54359.5467 DIHED = 76286.0595 1-4 NB = 25246.2389 1-4 EEL = 341095.0212 VDWAALS = 231826.7366 EELEC = -2882297.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 77379.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644475.4178 EKtot = 487936.3412 EPtot = -2132411.7590 BOND = 20646.5195 ANGLE = 54165.0315 DIHED = 76064.5601 1-4 NB = 25239.7120 1-4 EEL = 341101.9471 VDWAALS = 231345.5842 EELEC = -2880975.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 77380.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644466.9626 EKtot = 487750.7862 EPtot = -2132217.7488 BOND = 20649.3036 ANGLE = 54104.4028 DIHED = 76378.3400 1-4 NB = 25333.1363 1-4 EEL = 341273.4360 VDWAALS = 231651.2604 EELEC = -2881607.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 77381.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644467.3393 EKtot = 487793.7299 EPtot = -2132261.0692 BOND = 20590.7866 ANGLE = 54431.6774 DIHED = 76467.4252 1-4 NB = 25196.4843 1-4 EEL = 341194.6498 VDWAALS = 230438.7950 EELEC = -2880580.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 77382.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644472.5344 EKtot = 488797.3889 EPtot = -2133269.9233 BOND = 20604.9804 ANGLE = 54482.3721 DIHED = 76155.9228 1-4 NB = 25410.0090 1-4 EEL = 341123.5064 VDWAALS = 231201.6363 EELEC = -2882248.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 77383.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644469.2622 EKtot = 488013.5093 EPtot = -2132482.7715 BOND = 20399.2798 ANGLE = 54369.3997 DIHED = 76180.5118 1-4 NB = 25331.7224 1-4 EEL = 341396.8601 VDWAALS = 230999.2996 EELEC = -2881159.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 77384.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644470.9276 EKtot = 487852.4451 EPtot = -2132323.3727 BOND = 20429.5266 ANGLE = 54467.0614 DIHED = 76352.2169 1-4 NB = 25241.4786 1-4 EEL = 341232.1642 VDWAALS = 231539.9684 EELEC = -2881585.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 77385.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644469.3850 EKtot = 487666.0903 EPtot = -2132135.4753 BOND = 20435.8752 ANGLE = 54452.1463 DIHED = 76130.8501 1-4 NB = 25241.9071 1-4 EEL = 341469.9074 VDWAALS = 231135.7730 EELEC = -2881001.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 77386.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644462.4831 EKtot = 487242.2730 EPtot = -2131704.7560 BOND = 20450.0690 ANGLE = 54662.6145 DIHED = 76139.1021 1-4 NB = 25219.9396 1-4 EEL = 341629.7865 VDWAALS = 231394.0348 EELEC = -2881200.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 77387.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644474.1325 EKtot = 488208.5142 EPtot = -2132682.6467 BOND = 20535.1778 ANGLE = 54262.4190 DIHED = 76176.4593 1-4 NB = 25211.2864 1-4 EEL = 341250.4657 VDWAALS = 231378.3345 EELEC = -2881496.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 77388.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644470.0637 EKtot = 486904.2369 EPtot = -2131374.3006 BOND = 20380.8246 ANGLE = 54385.8712 DIHED = 76260.0256 1-4 NB = 25385.6953 1-4 EEL = 341271.1510 VDWAALS = 230217.5674 EELEC = -2879275.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 77389.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644472.7734 EKtot = 487638.5502 EPtot = -2132111.3236 BOND = 20451.1897 ANGLE = 54251.8649 DIHED = 76305.9399 1-4 NB = 25238.4482 1-4 EEL = 341332.3987 VDWAALS = 229685.8864 EELEC = -2879377.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 77390.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644474.0737 EKtot = 488107.3254 EPtot = -2132581.3991 BOND = 20512.3522 ANGLE = 54387.4761 DIHED = 76335.0435 1-4 NB = 25271.1819 1-4 EEL = 341195.4841 VDWAALS = 229757.6931 EELEC = -2880040.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 77391.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644475.8202 EKtot = 488040.0134 EPtot = -2132515.8336 BOND = 20510.5592 ANGLE = 54348.6529 DIHED = 76271.0039 1-4 NB = 25221.5675 1-4 EEL = 341210.8345 VDWAALS = 230255.2969 EELEC = -2880333.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 77392.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644470.4108 EKtot = 487615.0432 EPtot = -2132085.4540 BOND = 20590.8403 ANGLE = 54568.6048 DIHED = 76157.1568 1-4 NB = 25195.9669 1-4 EEL = 341270.1198 VDWAALS = 231068.7723 EELEC = -2880936.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 77393.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644469.3374 EKtot = 487263.4239 EPtot = -2131732.7613 BOND = 20523.0309 ANGLE = 54514.4602 DIHED = 76467.6385 1-4 NB = 25149.9474 1-4 EEL = 341033.1911 VDWAALS = 230744.6090 EELEC = -2880165.6383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 77394.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644468.6575 EKtot = 487740.6292 EPtot = -2132209.2867 BOND = 20560.1874 ANGLE = 54549.0125 DIHED = 76309.2147 1-4 NB = 25309.5514 1-4 EEL = 341274.3916 VDWAALS = 230708.2658 EELEC = -2880919.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 77395.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644471.5181 EKtot = 488021.8100 EPtot = -2132493.3282 BOND = 20391.3990 ANGLE = 54140.4758 DIHED = 76324.7634 1-4 NB = 25286.4541 1-4 EEL = 341159.7765 VDWAALS = 231313.4299 EELEC = -2881109.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 77396.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644471.5140 EKtot = 487060.3570 EPtot = -2131531.8711 BOND = 20396.2199 ANGLE = 53937.3822 DIHED = 76174.7437 1-4 NB = 25253.0140 1-4 EEL = 341426.6467 VDWAALS = 230195.5637 EELEC = -2878915.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 77397.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644469.4620 EKtot = 487407.1725 EPtot = -2131876.6345 BOND = 20431.5919 ANGLE = 54057.0716 DIHED = 76171.1551 1-4 NB = 25321.8052 1-4 EEL = 341494.3595 VDWAALS = 230692.7501 EELEC = -2880045.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 77398.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644469.9480 EKtot = 487471.9779 EPtot = -2131941.9259 BOND = 20203.6940 ANGLE = 54275.9589 DIHED = 76449.1619 1-4 NB = 25297.0562 1-4 EEL = 341401.5162 VDWAALS = 230037.2444 EELEC = -2879606.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 77399.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644464.5354 EKtot = 487822.5689 EPtot = -2132287.1043 BOND = 20274.6047 ANGLE = 54599.5959 DIHED = 76225.2859 1-4 NB = 25358.9899 1-4 EEL = 341370.4899 VDWAALS = 229769.4580 EELEC = -2879885.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 77400.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644471.9681 EKtot = 487919.6492 EPtot = -2132391.6173 BOND = 20653.0826 ANGLE = 54401.4477 DIHED = 76250.2218 1-4 NB = 25296.1758 1-4 EEL = 341541.8478 VDWAALS = 231857.4326 EELEC = -2882391.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 77400.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644473.9375 EKtot = 487792.2467 EPtot = -2132266.1842 BOND = 20471.4990 ANGLE = 54307.7400 DIHED = 76227.8885 1-4 NB = 25266.0888 1-4 EEL = 341260.8529 VDWAALS = 230688.9512 EELEC = -2880489.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 77400.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 3.9702 EKtot = 453.1876 EPtot = 454.4203 BOND = 110.9761 ANGLE = 174.6176 DIHED = 99.1743 1-4 NB = 70.3775 1-4 EEL = 170.1214 VDWAALS = 719.3140 EELEC = 930.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.2225 Ewald error estimate: 0.1980E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10809.20 24.09 | Nonbond 31960.63 71.24 | Bond 11.98 0.03 | Angle 93.04 0.21 | Dihedral 386.26 0.86 | Shake 817.72 1.82 | RunMD 783.85 1.75 | Other 0.63 0.00 | ------------------------------ | Total 44863.30 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4154.59 9.26 | Build List 1410.07 3.14 | --------------------------------- | Total 5564.66 12.40 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16459.79 36.69 | Exclude Masked 475.38 1.06 | Other 1463.90 3.26 | --------------------------------- | Total 18399.07 41.01 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 502.16 1.12 | Grid Charges 545.92 1.22 | Scalar Sum 1981.59 4.42 | Gradient Sum 942.44 2.10 | FFT 3800.80 8.47 | --------------------------------- | Total 7772.91 17.33 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.21 0.46 | Image Reassign 14.80 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.59 0.50 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 46904.84 seconds | Master Total CPU time: 46910.77 seconds 13.03 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46990 seconds | Master Total wall time: 46997 seconds 13.05 hours